diff --git a/Pilot1/SCRATCH/UnoMT/README.md b/Pilot1/SCRATCH/UnoMT/README.md
new file mode 100644
index 00000000..5fde8dcd
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/README.md
@@ -0,0 +1,206 @@
+# UnoMT in Pytorch
+Multi-tasking (drug response, cell line classification, etc.) Uno Implemented in PyTorch.
+
+## Todos
+* More labels for the network like drug labels;
+* Dataloader hanging problem when num_workers set to more than 0;
+* Better pre-processing for drug descriptor integer features;
+* Network regularization with weight decay and/or dropout;
+* Hyper-parameter searching;
+
+## Prerequisites
+```
+Python 3.6.4
+PyTorch 0.4.1
+SciPy 1.1.0
+pandas 0.23.4
+Scikit-Learn 0.19.1
+urllib3 1.23
+joblib 0.12.2
+```
+
+
+The default network structure is shown below:
+
+
+An example of the program output for training on NCI60 and valdiation on all other data sources is shown below:
+```
+python3.6 ./launcher.py
+Training Arguments:
+{
+ "trn_src": "NCI60",
+ "val_srcs": [
+ "NCI60",
+ "CTRP",
+ "GDSC",
+ "CCLE",
+ "gCSI"
+ ],
+ "grth_scaling": "none",
+ "dscptr_scaling": "std",
+ "rnaseq_scaling": "std",
+ "dscptr_nan_threshold": 0.0,
+ "qed_scaling": "none",
+ "rnaseq_feature_usage": "source_scale",
+ "drug_feature_usage": "both",
+ "validation_ratio": 0.2,
+ "disjoint_drugs": false,
+ "disjoint_cells": true,
+ "gene_layer_dim": 1024,
+ "gene_latent_dim": 512,
+ "gene_num_layers": 2,
+ "drug_layer_dim": 4096,
+ "drug_latent_dim": 2048,
+ "drug_num_layers": 2,
+ "autoencoder_init": true,
+ "resp_layer_dim": 2048,
+ "resp_num_layers_per_block": 2,
+ "resp_num_blocks": 4,
+ "resp_num_layers": 2,
+ "resp_dropout": 0.0,
+ "resp_activation": "none",
+ "cl_clf_layer_dim": 256,
+ "cl_clf_num_layers": 2,
+ "drug_target_layer_dim": 512,
+ "drug_target_num_layers": 2,
+ "drug_qed_layer_dim": 512,
+ "drug_qed_num_layers": 2,
+ "drug_qed_activation": "sigmoid",
+ "resp_loss_func": "mse",
+ "resp_opt": "SGD",
+ "resp_lr": 1e-05,
+ "cl_clf_opt": "SGD",
+ "cl_clf_lr": 0.01,
+ "drug_target_opt": "SGD",
+ "drug_target_lr": 0.01,
+ "drug_qed_loss_func": "mse",
+ "drug_qed_opt": "SGD",
+ "drug_qed_lr": 0.01,
+ "resp_val_start_epoch": 0,
+ "early_stop_patience": 20,
+ "lr_decay_factor": 0.98,
+ "trn_batch_size": 32,
+ "val_batch_size": 256,
+ "max_num_batches": 1000,
+ "max_num_epochs": 1000,
+ "multi_gpu": false,
+ "no_cuda": false,
+ "rand_state": 0
+}
+RespNet(
+ (_RespNet__gene_encoder): Sequential(
+ (dense_0): Linear(in_features=942, out_features=1024, bias=True)
+ (relu_0): ReLU()
+ (dense_1): Linear(in_features=1024, out_features=1024, bias=True)
+ (relu_1): ReLU()
+ (dense_2): Linear(in_features=1024, out_features=512, bias=True)
+ )
+ (_RespNet__drug_encoder): Sequential(
+ (dense_0): Linear(in_features=4688, out_features=4096, bias=True)
+ (relu_0): ReLU()
+ (dense_1): Linear(in_features=4096, out_features=4096, bias=True)
+ (relu_1): ReLU()
+ (dense_2): Linear(in_features=4096, out_features=2048, bias=True)
+ )
+ (_RespNet__resp_net): Sequential(
+ (dense_0): Linear(in_features=2561, out_features=2048, bias=True)
+ (activation_0): ReLU()
+ (residual_block_0): ResBlock(
+ (block): Sequential(
+ (res_dense_0): Linear(in_features=2048, out_features=2048, bias=True)
+ (res_relu_0): ReLU()
+ (res_dense_1): Linear(in_features=2048, out_features=2048, bias=True)
+ )
+ (activation): ReLU()
+ )
+ (residual_block_1): ResBlock(
+ (block): Sequential(
+ (res_dense_0): Linear(in_features=2048, out_features=2048, bias=True)
+ (res_relu_0): ReLU()
+ (res_dense_1): Linear(in_features=2048, out_features=2048, bias=True)
+ )
+ (activation): ReLU()
+ )
+ (residual_block_2): ResBlock(
+ (block): Sequential(
+ (res_dense_0): Linear(in_features=2048, out_features=2048, bias=True)
+ (res_relu_0): ReLU()
+ (res_dense_1): Linear(in_features=2048, out_features=2048, bias=True)
+ )
+ (activation): ReLU()
+ )
+ (residual_block_3): ResBlock(
+ (block): Sequential(
+ (res_dense_0): Linear(in_features=2048, out_features=2048, bias=True)
+ (res_relu_0): ReLU()
+ (res_dense_1): Linear(in_features=2048, out_features=2048, bias=True)
+ )
+ (activation): ReLU()
+ )
+ (dense_1): Linear(in_features=2048, out_features=2048, bias=True)
+ (res_relu_1): ReLU()
+ (dense_2): Linear(in_features=2048, out_features=2048, bias=True)
+ (res_relu_2): ReLU()
+ (dense_out): Linear(in_features=2048, out_features=1, bias=True)
+ )
+)
+================================================================================
+Training Epoch 1:
+ Drug Weighted QED Regression Loss: 0.055694
+ Drug Response Regression Loss: 1871.18
+
+Validation Results:
+ Cell Line Classification:
+ Category Accuracy: 98.98%;
+ Site Accuracy: 80.95%;
+ Type Accuracy: 82.76%
+ Drug Target Family Classification Accuracy: 1.85%
+ Drug Weighted QED Regression
+ MSE: 0.028476 MAE: 0.137004 R2: +0.17
+ Drug Response Regression:
+ NCI60 MSE: 1482.07 MAE: 27.89 R2: +0.53
+ CTRP MSE: 2554.45 MAE: 38.62 R2: +0.27
+ GDSC MSE: 2955.78 MAE: 42.73 R2: +0.11
+ CCLE MSE: 2799.06 MAE: 42.44 R2: +0.31
+ gCSI MSE: 2601.50 MAE: 38.44 R2: +0.35
+Epoch Running Time: 110.0 Seconds.
+================================================================================
+Training Epoch 2:
+ ...
+ ...
+
+Program Running Time: 8349.6 Seconds.
+================================================================================
+Overall Validation Results:
+
+ Best Results from Different Models (Epochs):
+ Cell Line Categories Best Accuracy: 99.474% (Epoch = 5)
+ Cell Line Sites Best Accuracy: 97.401% (Epoch = 60)
+ Cell Line Types Best Accuracy: 97.368% (Epoch = 40)
+ Drug Target Family Best Accuracy: 66.667% (Epoch = 23)
+ Drug Weighted QED Best R2 Score: +0.7422 (Epoch = 59, MSE = 0.008837, MAE = 0.069400)
+ NCI60 Best R2 Score: +0.8107 (Epoch = 56, MSE = 601.18, MAE = 16.57)
+ CTRP Best R2 Score: +0.3945 (Epoch = 37, MSE = 2127.28, MAE = 31.44)
+ GDSC Best R2 Score: +0.2448 (Epoch = 22, MSE = 2506.03, MAE = 35.55)
+ CCLE Best R2 Score: +0.4729 (Epoch = 4, MSE = 2153.30, MAE = 33.63)
+ gCSI Best R2 Score: +0.4512 (Epoch = 31, MSE = 2203.04, MAE = 32.63)
+
+ Best Results from the Same Model (Epoch = 22):
+ Cell Line Categories Accuracy: 99.408%
+ Cell Line Sites Accuracy: 97.138%
+ Cell Line Types Accuracy: 97.039%
+ Drug Target Family Accuracy: 57.407%
+ Drug Weighted QED R2 Score: +0.6033 (MSE = 0.013601, MAE = 0.093341)
+ NCI60 R2 Score: +0.7885 (MSE = 672.00, MAE = 17.89)
+ CTRP R2 Score: +0.3841 (MSE = 2163.66, MAE = 32.28)
+ GDSC R2 Score: +0.2448 (MSE = 2506.03, MAE = 35.55)
+ CCLE R2 Score: +0.4653 (MSE = 2184.62, MAE = 34.12)
+ gCSI R2 Score: +0.4271 (MSE = 2299.59, MAE = 32.93)
+```
+
+For default hyper parameters, the transfer learning matrix results are shown below:
+
+ 
+
+
+Note that the green cells represents R2 score of higher than 0.1, red cells are R2 scores lower than -0.1 and yellows are for all the values in between.
diff --git a/Pilot1/SCRATCH/UnoMT/data/raw/combined.panther.targets b/Pilot1/SCRATCH/UnoMT/data/raw/combined.panther.targets
new file mode 100644
index 00000000..b0c94cee
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/data/raw/combined.panther.targets
@@ -0,0 +1,1802 @@
+anl_cpd_id cpd_smiles molecule_chembl_id standard_inchi_key qed_weighted binding_targets CTRP_targets targets pcs base_pcs base_families target_families
+CCLE.18 O1[C@H]2[C@](OC(=O)C)([C@@H]3[C@@]([C@@H](O)C2)(C(=O)[C@H](OC(=O)C)C2=C([C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@H]3OC(=O)c3ccccc3)C2(C)C)C)C)C1 CHEMBL3195687 RCINICONZNJXQF-POUKISRJSA-N 0.13 BIRC2,BIRC3,XIAP BIRC2,BIRC3,XIAP PC00191 PC00095 enzyme modulator enzyme modulator
+CCLE.14 O1Cc2c([C@@](O)(CC)C1=O)cc1n(Cc3c1nc1c(c3)c(CN(C)C)c(O)cc1)c2=O CHEMBL305801 UCFGDBYHRUNTLO-UHFFFAOYSA-N 0.49 BIRC2,BIRC3,XIAP BIRC2,BIRC3,XIAP PC00191 PC00095 enzyme modulator enzyme modulator
+CCLE.13 O(C(=O)N1CCC(N2CCCCC2)CC1)c1cc2c(c3Cn4c(c3nc2cc1)cc1[C@@](O)(CC)C(=O)OCc1c4=O)CC CHEMBL10456 UWKQSNNFCGGAFS-UHFFFAOYSA-N 0.36 BIRC2,BIRC3,XIAP BIRC2,BIRC3,XIAP PC00191 PC00095 enzyme modulator enzyme modulator
+CCLE.24 O(c1c(OCCOC)cc2ncnc(Nc3cc(ccc3)C#C)c2c1)CCOC CHEMBL553 AAKJLRGGTJKAMG-UHFFFAOYSA-N 0.42 EGFR,ERBB4,SLCO2B1,CYP3A4,SLCO1B1 EGFR,ERBB4,SLCO2B1,CYP3A4,SLCO1B1 PC00177,PC00227,PC00191 PC00095,PC00176,PC00227 enzyme modulator,oxidoreductase,transporter multiple
+CCLE.5 Clc1cc(Nc2ncnc3c2cc(c2oc(CNCCS(=O)(=O)C)cc2)cc3)ccc1OCc1cc(F)ccc1 CHEMBL554 BCFGMOOMADDAQU-UHFFFAOYSA-N 0.18 CAMK2D,AURKA,PDGFRA,PDGFRB,CSNK1G1 CAMK2D,AURKA,PDGFRA,PDGFRB,CSNK1G1 PC00167 PC00220 transferase transferase
+CCLE.12 Clc1c(cc(NC(=O)Nc2ccc(Oc3cc(ncc3)C(=O)NC)cc2)cc1)C(F)(F)F CHEMBL1336 MLDQJTXFUGDVEO-UHFFFAOYSA-N 0.46 RPS6KA3,KIT,KDR,AURKA,FLT1 RPS6KA3,KIT,KDR,AURKA,FLT1 PC00167 PC00220 transferase transferase
+CCLE.6 Clc1ccc(C2N(C(=NC2c2ccc(Cl)cc2)c2c(OC(C)C)cc(OC)cc2)C(=O)N2CCNC(=O)C2)cc1 CHEMBL2152332 BDUHCSBCVGXTJM-IZLXSDGUSA-N 0.39 MDM2 MDM2 PC00077 PC00171 nucleic acid binding nucleic acid binding
+CCLE.2 FC(F)(F)c1cc(n2cc(nc2)C)cc(NC(=O)c2cc(Nc3nc(c4cccnc4)ccn3)c(cc2)C)c1 CHEMBL255863 HHZIURLSWUIHRB-UHFFFAOYSA-N 0.27 KIT,DMPK,EIF2AK4,EGFR,JAK1 KIT,DMPK,EIF2AK4,EGFR,JAK1 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+CCLE.10 Brc1cc(F)c(Nc2ncnc3cc(OCC4CCN(CC4)C)c(OC)cc23)cc1 CHEMBL24828 UHTHHESEBZOYNR-UHFFFAOYSA-N 0.54 unknown
+CCLE.17 O=c1n(C2CCCC2)c2nc(ncc2c(c1C(=O)C)C)Nc1ncc(N2CCNCC2)cc1 CHEMBL189963 AHJRHEGDXFFMBM-UHFFFAOYSA-N 0.58 CDK4,CCND1,CCNE1,FLT3,CDK2 CDK4,CCND1,CCNE1,FLT3,CDK2 PC00167,PC00138,PC00168 PC00220,PC00095,PC00220 transferase,enzyme modulator,transferase multiple
+CCLE.9 O[C@H](C[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1 CHEMBL302004 MURCDOXDAHPNRQ-ZJKZPDEISA-N 0.14 PSENEN,BACE1 PSENEN,BACE1 PC00053 PC00121 hydrolase hydrolase
+CCLE.3 O([C@H]1C[C@@H](CC2=C(NCC=C)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@@H]([C@H]1O)C)/C)/C)C2=O)C)C CHEMBL2368501 AYUNIORJHRXIBJ-PCFFWMFCSA-N 0.27 BIRC2,BIRC3,XIAP BIRC2,BIRC3,XIAP PC00191 PC00095 enzyme modulator enzyme modulator
+CCLE.11 O=C(NO)/C=C/c1ccc(CNCCc2c3c([nH]c2C)cccc3)cc1 CHEMBL2141644 FPOHNWQLNRZRFC-UHFFFAOYSA-N 0.23 BIRC2,BIRC3,XIAP BIRC2,BIRC3,XIAP PC00191 PC00095 enzyme modulator enzyme modulator
+CCLE.16 Ic1cc(F)c(Nc2c(ccc(F)c2F)C(=O)NOC[C@H](O)CO)cc1 CHEMBL507836 SUDAHWBOROXANE-VIFPVBQESA-N 0.36 unknown
+CCLE.23 Fc1c2=C(N)/C(=c\3/[nH]c4cc(N5CCN(CC5)C)ccc4[nH]3)/C(=O)N=c2ccc1 CHEMBL2158051 LSXUTRRVVSPWDZ-MKKUMYSQSA-N 0.44 BIRC2,BIRC3,XIAP BIRC2,BIRC3,XIAP PC00191 PC00095 enzyme modulator enzyme modulator
+CCLE.19 Brc1cc(Cl)c(Nc2c(cc3n(cnc3c2F)C)C(=O)NOCCO)cc1 CHEMBL1614701 CYOHGALHFOKKQC-UHFFFAOYSA-N 0.39 MAP3K2,PLK2,PIM2,CIT,STK38 MAP3K2,PLK2,PIM2,CIT,STK38 PC00050,PC00167,PC00219,PC00061 PC00060,PC00220,PC00219,PC00060 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein multiple
+CCLE.7 Clc1c(Nc2ncnc3c2c(OC2CCOCC2)cc(OCCN2CCN(CC2)C)c3)c2OCOc2cc1 CHEMBL217092 OUKYUETWWIPKQR-UHFFFAOYSA-N 0.45 SRC,YES1,LCK,ABL1,KIT SRC,YES1,LCK,ABL1,KIT unknown
+CCLE.4 Clc1c(CS(=O)(=O)c2cc3/C(=C/c4[nH]c(c(C(=O)N5[C@@H](CN6CCCC6)CCC5)c4C)C)/C(=O)Nc3cc2)c(Cl)ccc1 CHEMBL3392440 OYONTEXKYJZFHA-LFVJCYFKSA-N 0.3 BIRC2,BIRC3,XIAP BIRC2,BIRC3,XIAP PC00191 PC00095 enzyme modulator enzyme modulator
+CCLE.1 O(c1cc(c2cn(C3CC(C3)CN3CCC3)c3ncnc(N)c23)ccc1)Cc1ccccc1 CHEMBL3188172 AECDBHGVIIRMOI-UHFFFAOYSA-N 0.44 unknown
+CCLE.15 O=C(N1[C@H]2[C@@H](CC1)CCN(C2)CCc1ccccc1)[C@@H](NC(=O)[C@@H](NC)C)C1CCCCC1 CHEMBL1950720 HCSMRSHIIKPNAK-LSAVBLLPSA-N 0.63 XIAP,BIRC2 XIAP,BIRC2 PC00191 PC00095 enzyme modulator enzyme modulator
+CCLE.8 Clc1c([C@H](Oc2cc(c3cn(nc3)C3CCNCC3)cnc2N)C)c(Cl)ccc1F CHEMBL1825141 KTEIFNKAUNYNJU-LBPRGKRZSA-N 0.53 MET MET unknown
+CCLE.21 FC(F)(F)c1ccc(Nc2n(c3c(n2)cc(Oc2cc(ncc2)c2[nH]c(cn2)C(F)(F)F)cc3)C)cc1 CHEMBL558752 YABJJWZLRMPFSI-UHFFFAOYSA-N 0.25 EIF2AK4,KIT,CSF1R,CDK19,EPHA7 EIF2AK4,KIT,CSF1R,CDK19,EPHA7 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+CCLE.22 Clc1c(nc(Nc2c(OC)cc(N3CCC(N4CCN(CC4)C)CC3)cc2)nc1)Nc1c(S(=O)(=O)C(C)C)cccc1 CHEMBL509032 QQWUGDVOUVUTOY-UHFFFAOYSA-N 0.34 AURKC,CAMK2D,CSNK2A2,ERBB3,FES AURKC,CAMK2D,CSNK2A2,ERBB3,FES PC00167 PC00220 transferase transferase
+CCLE.20 Clc1cc2c(C(=O)c3c(F)c(NS(=O)(=O)CCC)ccc3F)c[nH]c2nc1 CHEMBL1230020 YZDJQTHVDDOVHR-UHFFFAOYSA-N 0.6 DMPK,PIK3CA,LRRK2,RET,FLT3 DMPK,PIK3CA,LRRK2,RET,FLT3 PC00061,PC00167,PC00219,PC00050,PC00137 PC00060,PC00220,PC00219,PC00060,PC00220 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein,transferase multiple
+CTRP.177 CN(C)CCNC(=O)c1cc2CSc3cc(Cl)ccc3-c2s1 CHEMBL492468 ITESNYBWKVFAEV-UHFFFAOYSA-N 0.9 GPR55,UBE2N GPR55,UBE2N unknown
+CTRP.138 CC(C)N1C(=O)S\C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O CHEMBL1300397 PMGRYRIPEBUYKR-NTEUORMPSA-N 0.65 unknown
+CTRP.139 C(Cn1c2ccccc2c2ccccc12)c1nc2ccccc2[nH]1 unknown
+CTRP.320 C1CN(CCO1)c1nnc(-c2ccccc2)c(n1)-c1ccccc1 CHEMBL1526042 XAYFWWVZSYKDIS-UHFFFAOYSA-N 0.74 S1PR3 S1PR3 S1PR3 PC00021 PC00197 receptor receptor
+CTRP.149 OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc12 CHEMBL343732 KUUJEXLRLIPQQJ-UHFFFAOYSA-N 0.62 BAX BAX PC00207 PC00207 signaling molecule signaling molecule
+CTRP.143 CC(C)(C)c1ccc2cc(C#N)c(cc2c1)C#N unknown
+CTRP.19 CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)CCCC1(C)C CHEMBL1333056 SHGAZHPCJJPHSC-ZCYUIQHQSA-N 0.53 unknown
+CTRP.152 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O CHEMBL1318530 QGJZLNKBHJESQX-CSVDFOEMSA-N 0.44 unknown
+CTRP.417 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CHEMBL45068 VGEREEWJJVICBM-UHFFFAOYSA-N 0.64 SLC28A3,SLC5A1,STK33,SLC2A1,EGFR SLC5A1 SLC5A1 PC00068,PC00067 PC00227,PC00227 transporter,transporter multiple
+CTRP.508 O=C1N(C2CCC(=O)NC2=O)C(=O)c2ccccc12 CHEMBL558551 UEJJHQNACJXSKW-SECBINFHSA-N 0.72 CRBN CRBN PC00121 PC00121 hydrolase hydrolase
+CTRP.260 CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O CHEMBL51483 QBKSWRVVCFFDOT-UHFFFAOYSA-N 0.13 BCL2,MCL1,BCL2L1,AKR1B1,LDHB BCL2;BCL2L1;LDHA;LDHB;LDHC BCL2;BCL2L1;LDHA;LDHB;LDHC PC00092,PC00207 PC00176,PC00207 oxidoreductase,signaling molecule multiple
+CTRP.192 OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl CHEMBL515 JCKYGMPEJWAADB-UHFFFAOYSA-N 0.71 SLCO1B3 SLCO1B3 PC00227,PC00191 PC00095,PC00227 enzyme modulator,transporter multiple
+CTRP.5 Fc1c[nH]c(=O)[nH]c1=O CHEMBL185 GHASVSINZRGABV-UHFFFAOYSA-N 0.48 TYMS TYMS PC00155 PC00220 transferase transferase
+CTRP.277 Oc1ccc(cc1)\C=C\C(=O)c1ccc(O)cc1O CHEMBL3183256 DXDRHHKMWQZJHT-UHFFFAOYSA-N 0.58 unknown
+CTRP.195 CN\C(NCCSCc1nc[nH]c1C)=N/C#N HRH2 HRH2 PC00021 PC00197 receptor receptor
+CTRP.39 Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 CHEMBL2106666 NMUSYJAQQFHJEW-ARQDHWQXSA-N 0.43 DNMT1 DNMT1 unknown
+CTRP.518 CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 CHEMBL422 ZEWQUBUPAILYHI-UHFFFAOYSA-N 0.71 TRPA1,TRPV1,TRPM8,TRPV4,TRPV3 DRD2 DRD2 PC00021 PC00197 receptor receptor
+CTRP.410 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 CHEMBL3195687 RCINICONZNJXQF-POUKISRJSA-N 0.13 unknown
+CTRP.501 CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1 CHEMBL2139100 NKANXQFJJICGDU-UHFFFAOYSA-N 0.45 ESR1;ESR2 ESR1;ESR2 PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.185 O=C1O[Pt]OC(=O)C11CCC1 unknown
+CTRP.507 COc1cc(cc(OC)c1O)[C@H]1[C@@H]2C(COC2=O)C(O[C@@H]2O[C@@H]3CO[C@H](OC3[C@H](O)[C@H]2O)c2cccs2)c2cc3OCOc3cc12 CHEMBL2355508 NRUKOCRGYNPUPR-NFIYYIGVSA-N 0.33 TOP2A;TOP2B TOP2A;TOP2B unknown
+CTRP.480 CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4 CHEMBL192 BNRNXUUZRGQAQC-UHFFFAOYSA-N 0.55 PDE5A,PDE6B,ADORA2A,ABCC5,KCNH2 PDE5A PDE5A unknown
+CTRP.482 CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 CHEMBL3349544 RYMZZMVNJRMUDD-OVOOIQHOSA-N 0.64 HMGCR HMGCR unknown
+CTRP.414 CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1 CHEMBL528271 YRWLZFXJFBZBEY-UHFFFAOYSA-N 0.87 unknown
+CTRP.426 CNNCc1ccc(cc1)C(=O)NC(C)C CHEMBL1321 CPTBDICYNRMXFX-UHFFFAOYSA-N 0.65 unknown
+CTRP.204 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O CHEMBL3187799 VFLDPWHFBUODDF-UHFFFAOYSA-N 0.55 HTR4,PTGES,MMP13,ALPI,ALPPL2 HTR4,PTGES,MMP13,ALPI,ALPPL2 PC00021,PC00181,PC00153 PC00197,PC00121,PC00181 receptor,hydrolase,phosphatase multiple
+CTRP.193 Cc1cc(C2CCCCC2)n(O)c(=O)c1 CHEMBL1413 SCKYRAXSEDYPSA-UHFFFAOYSA-N 0.72 IDH1,SLC47A1,HIF1A RRM1 RRM1 PC00198 PC00176 oxidoreductase oxidoreductase
+CTRP.227 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 CHEMBL264938 WMBWREPUVVBILR-NQIIRXRSSA-N 0.21 HSP90AB1,MET,PGD HSP90AB1,MET,PGD PC00028,PC00092 PC00072,PC00176 chaperone,oxidoreductase multiple
+CTRP.347 Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O CHEMBL164 IKMDFBPHZNJCSN-UHFFFAOYSA-N 0.37 PIK3CG,AMY1A,PIM1,MAPK14,MAPK10 PIK3CG,AMY1A,PIM1,MAPK14,MAPK10 PC00137,PC00167 PC00220,PC00220 transferase,transferase multiple
+CTRP.343 CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O CHEMBL156 FBOZXECLQNJBKD-CYBMUJFWSA-N 0.29 DHFR DHFR PC00198 PC00176 oxidoreductase oxidoreductase
+CTRP.312 CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(O)=O)C12 CHEMBL3187243 QLJODMDSTUBWDW-UHFFFAOYSA-N 0.46 HMGCR HMGCR unknown
+CTRP.528 Cc1onc(c1-c1ccc(cc1)S(N)(=O)=O)-c1ccccc1 CHEMBL865 LNPDTQAFDNKSHK-UHFFFAOYSA-N 0.8 CA9,CDC42,PTGS1,PTGS2,MT PTGS2 PTGS2 PC00177 PC00176 oxidoreductase oxidoreductase
+CTRP.206 ClCCN(CCCl)P1(=O)NCCCO1 CHEMBL88 CMSMOCZEIVJLDB-UHFFFAOYSA-N 0.61 unknown
+CTRP.211 CN(C)\N=N\c1[nH]cnc1C(N)=O CHEMBL1574179 FDKXTQMXEQVLRF-UHFFFAOYSA-N 0.51 unknown
+CTRP.377 Oc1ccc(Cl)cc1C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O CHEMBL1448 RJMUSRYZPJIFPJ-UHFFFAOYSA-N 0.66 MAPK1,JAK2,SRC,FLT3,MAPK8 STAT3 STAT3 PC00218,PC00171 PC00218,PC00171 transcription factor,nucleic acid binding multiple
+CTRP.427 CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1 CHEMBL728 WIKYUJGCLQQFNW-UHFFFAOYSA-N 0.78 DRD2,DRD3,DRD4,HTR2C,HRH1 DRD2 DRD2 PC00021 PC00197 receptor receptor
+CTRP.272 ClCCNP1(=O)OCCCN1CCCl CHEMBL1024 HOMGKSMUEGBAAB-UHFFFAOYSA-N 0.61 PON1 PON1 unknown
+CTRP.221 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO CHEMBL3351107 AOJJSUZBOXZQNB-PZJBJELLSA-N 0.24 TOP2A TOP2A unknown
+CTRP.388 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O CHEMBL3184081 LPMXVESGRSUGHW-SLXBXSMZSA-N 0.14 ATP1A1;ATP1A2;ATP1A3;ATP1A4;ATP1B1;ATP1B2;ATP1B3;ATP1B4 ATP1A1;ATP1A2;ATP1A3;ATP1A4;ATP1B1;ATP1B2;ATP1B3;ATP1B4 PC00133,PC00068,PC00121 PC00227,PC00227,PC00121 transporter,transporter,hydrolase multiple
+CTRP.142 COc1ccc(cc1)N(C(=O)c1ccccc1)S(=O)(=O)c1cc(OC)ccc1OC unknown
+CTRP.420 COc1cc(cc(OC)c1OC)\C=C\C(=O)N1CCC=CC1=O CHEMBL1456697 VABYUUZNAVQNPG-FPLPWBNLSA-N 0.78 unknown
+CTRP.79 COc1cc(CCC(=O)N2CCC=CC2=O)cc(OC)c1OC CHEMBL2260448 WAGZSQGCUXDBOA-UHFFFAOYSA-N 0.8 unknown
+CTRP.353 CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1 CHEMBL257119 DEFBCZWQLILOJF-UHFFFAOYSA-N 0.43 RAC1;TIAM1;TRIO RAC1;TIAM1;TRIO PC00208,PC00207 PC00095,PC00207 enzyme modulator,signaling molecule multiple
+CTRP.429 O=C1c2ccccc2-c2n[nH]c3cccc1c23 CHEMBL7064 ACPOUJIDANTYHO-UHFFFAOYSA-N 0.49 MAPK9,TTK,MAPK8,MAPK10 MAPK10;MAPK8;MAPK9 MAPK10;MAPK8;MAPK9 PC00167 PC00220 transferase transferase
+CTRP.161 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCC CHEMBL3323202 FDWVAQFAMZLCAX-PQNKCIRESA-N 0.11 MAPK1;PPP2CA;UGCG MAPK1;PPP2CA;UGCG PC00111,PC00167 PC00220,PC00220 transferase,transferase multiple
+CTRP.513 CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O CHEMBL305801 UCFGDBYHRUNTLO-UHFFFAOYSA-N 0.49 TOP1 TOP1 PC00017 PC00171 nucleic acid binding nucleic acid binding
+CTRP.349 CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc12 CHEMBL86066 WHDJEAZLMYPLGL-UHFFFAOYSA-N 0.62 CACNA1B,CDK1,CCNE1 CCNB1;CDK1;CDK5;CDK5R1 CCNB1;CDK1;CDK5;CDK5R1 PC00167,PC00138,PC00168 PC00220,PC00095,PC00220 transferase,enzyme modulator,transferase multiple
+CTRP.274 CC(Nc1nc(nc2ccccc12)N1CCCC1)c1ccccc1 CHEMBL1498173 HKGJEZIGDHFJFL-UHFFFAOYSA-N 0.77 KPNB1 KPNB1 PC00219,PC00227 PC00219,PC00227 transfer/carrier protein,transporter multiple
+CTRP.233 COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 CHEMBL3348857 VJJPUSNTGOMMGY-NMTYGFQJSA-N 0.43 TOP2A TOP2A unknown
+CTRP.425 OCC1(CO)N2CCC(CC2)C1=O CHEMBL186872 RFBVBRVVOPAAFS-UHFFFAOYSA-N 0.58 TP53 TP53 PC00253 PC00218 transcription factor transcription factor
+CTRP.2 CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O CHEMBL2368501 AYUNIORJHRXIBJ-PCFFWMFCSA-N 0.27 unknown
+CTRP.155 Cc1ccc2N=C3N(CCC3(O)C(=O)c2c1)c1ccccc1 CHEMBL1328324 LZAXPYOBKSJSEX-UHFFFAOYSA-N 0.88 MYH1;MYH2 MYH1;MYH2 unknown
+CTRP.208 C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]22OC(=O)\C=C\[C@H](O)CCC[C@@H](C)C\C=C\[C@H]2[C@H](O)C1=C CHEMBL1554187 GBOGMAARMMDZGR-FFXRSMCQSA-N 0.45 unknown
+CTRP.357 OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O CHEMBL429095 MAASHDQFQDDECQ-UHFFFAOYSA-N 0.83 TDP2,CDC25B,CDC25A,ATG4B,PLA2G1B CDC25A;CDC25B;CDC25C CDC25A;CDC25B;CDC25C PC00195 PC00181 phosphatase phosphatase
+CTRP.338 CCCC[C@@H](C)\C=C(C)\C=C(/C)C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2C(=O)CCC2=O)[C@@H]2O[C@@H]2C1=O FNTA;FNTB FNTA;FNTB PC00042 PC00220 transferase transferase
+CTRP.345 CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O CHEMBL1518783 NWIBSHFKIJFRCO-OQUKCIDTSA-N 0.41 unknown
+CTRP.499 CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC CHEMBL3348925 QJJXYPPXXYFBGM-BERTZXOOSA-N 0.18 PPP3CA;PPP3CB;PPP3CC;PPP3R1;PPP3R2 PPP3CA;PPP3CB;PPP3CC;PPP3R1;PPP3R2 unknown
+CTRP.418 Cc1ccc(cc1)C(=O)Cn1c2CCCCc2sc1=N CHEMBL198759 OLTZHXYLLRJLST-UHFFFAOYSA-N 0.87 unknown
+CTRP.444 NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccccn1)-c1ccc2OCOc2c1 TGFBR1 TGFBR1 PC00205,PC00035 PC00220,PC00197 transferase,receptor multiple
+CTRP.489 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 CHEMBL2375177 HKSZLNNOFSGOKW-UAXGJYLHSA-N 0.41 unknown
+CTRP.443 Oc1cc(ccc1NC(=O)Nc1ccccc1Br)[N+]([O-])=O CHEMBL239767 MQBZVUNNWUIPMK-UHFFFAOYSA-N 0.44 CXCR2,CXCR1 CXCR2 CXCR2 unknown
+CTRP.390 COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC CHEMBL29197 LSPANGZZENHZNJ-UHFFFAOYSA-N 0.76 EGFR,SRC,CCNB1,CDK2,EPHB2 EGFR EGFR unknown
+CTRP.190 C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C(N)=O CHEMBL3348869 GVEZIHKRYBHEFX-MNOVXSKESA-N 0.52 FASN;HMGCS1 FASN;HMGCS1 PC00142,PC00155,PC00144,PC00220,PC00097,PC00092,PC00042 PC00142,PC00220,PC00144,PC00220,PC00121,PC00176,PC00220 ligase,transferase,lyase,transferase,hydrolase,oxidoreductase,transferase multiple
+CTRP.428 C1CCC(CC1)n1cnc2c(Nc3ccc(cc3)N3CCOCC3)nc(Oc3cccc4ccccc34)nc12 CHEMBL1221984 FYBHCRQFSFYWPY-UHFFFAOYSA-N 0.26 SMO SMO SMO PC00021,PC00207,PC00191 PC00197,PC00095,PC00207 receptor,enzyme modulator,signaling molecule multiple
+CTRP.248 O\N=C1/C(Nc2ccccc12)=C1/C(=O)Nc2cc(Br)ccc12 CHEMBL409450 DDLZLOKCJHBUHD-WAVHTBQISA-N 0.38 AURKA,CDK5,CLK1,DYRK1A,AURKB AURKA,CDK5,CLK1,DYRK1A,AURKB PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+CTRP.213 Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 CHEMBL1421 ZBNZXTGUTAYRHI-UHFFFAOYSA-N 0.47 KIT,CYP3A4,JAK2,EIF2AK4,LCK EPHA2;KIT;LCK;SRC;YES1 EPHA2;KIT;LCK;SRC;YES1 unknown
+CTRP.258 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 CHEMBL939 XGALLCVXEZPNRQ-UHFFFAOYSA-N 0.52 EGFR,ERBB4,ERBB2,ABCG2,PTK6 AKT1;EGFR AKT1;EGFR PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+CTRP.230 COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC CHEMBL553 AAKJLRGGTJKAMG-UHFFFAOYSA-N 0.42 EGFR,ERBB4,SLCO2B1,CYP3A4,SLCO1B1 EGFR;ERBB2 EGFR;ERBB2 unknown
+CTRP.129 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c2ccccc2OCCO)[C@H]([C@H](OC3=O)c2ccccc2)c2ccccc2)C(=O)NCC=C)c2cc(ccc12)C#CCC(C(=O)OC)C(=O)OC unknown
+CTRP.47 COc1cc2nc(nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC)N1CCCN(C)CC1 CHEMBL569864 OSXFATOLZGZLSK-UHFFFAOYSA-N 0.54 EHMT1 EHMT2 EHMT2 unknown
+CTRP.498 CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1N CHEMBL235191 VAZAPHZUAVEOMC-UHFFFAOYSA-N 0.75 HDAC3,HDAC1,HDAC2,HDAC8,HDAC5 HDAC1;HDAC2;HDAC3;HDAC6;HDAC8 HDAC1;HDAC2;HDAC3;HDAC6;HDAC8 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.413 Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 CHEMBL2141644 FPOHNWQLNRZRFC-UHFFFAOYSA-N 0.23 unknown
+CTRP.266 Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc23)nc2cccc(C)c2c1=O CHEMBL1213082 GNWHRHGTIBRNSM-UHFFFAOYSA-N 0.5 PIK3CD,PIK3CA,PIK3CB,PIK3CG PIK3CD PIK3CD PC00137 PC00220 transferase transferase
+CTRP.194 CCC1NC(=O)C([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C CHEMBL3544879 MIIRLHRXLLVIMF-WKHWYDSQSA-N PPID PPID unknown
+CTRP.532 ONC(=O)CCCCCCC(=O)Nc1ccccc1 CHEMBL98 WAEXFXRVDQXREF-UHFFFAOYSA-N 0.38 HDAC2,HDAC3,HDAC4,HDAC8,HDAC6 HDAC1;HDAC2;HDAC3;HDAC6;HDAC8 HDAC1;HDAC2;HDAC3;HDAC6;HDAC8 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.438 CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O CHEMBL3560003 QFJCIRLUMZQUOT-UHFFFAOYSA-N 0.16 unknown
+CTRP.296 O=c1cc(oc(c1)-c1cccc2Sc3ccccc3Sc12)N1CCOCC1 CHEMBL222102 XRKYMMUGXMWDAO-UHFFFAOYSA-N 0.49 ATM,PRKDC,MTOR,ATR ATM ATM PC00167,PC00172,PC00171 PC00220,PC00220,PC00171 transferase,transferase,nucleic acid binding multiple
+CTRP.484 N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F CHEMBL3185489 MFFMDFFZMYYVKS-UHFFFAOYSA-N 0.62 DPP4 DPP4 PC00095,PC00203 PC00095,PC00121 enzyme modulator,hydrolase multiple
+CTRP.15 CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O CHEMBL69367 SZWKGOZKRMMLAJ-UHFFFAOYSA-N 0.82 RARA,RARB,RARG RARA RARA PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.392 CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1 CHEMBL1522805 OFBANDBMHLEMFA-XRKRLSELSA-N 0.24 UGCG UGCG PC00111 PC00220 transferase transferase
+CTRP.118 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c3ccccc3OCCO)[C@@H]([C@@H](OC4=O)c3ccccc3)c3ccccc3)C(=O)N3CCN(CC3)c3ncccn3)c2c1)C(=O)OC unknown
+CTRP.313 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O CHEMBL1093097 TZYWCYJVHRLUCT-DNVJHFABSA-N 0.36 PSMB1;PSMB2;PSMB5;PSMD1;PSMD2 PSMB1;PSMB2;PSMB5;PSMD1;PSMD2 PC00095,PC00190 PC00095,PC00121 enzyme modulator,hydrolase multiple
+CTRP.336 Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1 CHEMBL27759 INVTYAOGFAGBOE-UHFFFAOYSA-N 0.57 HDAC4,KCNH2,HDAC1,HDAC2,HDAC3 HDAC4,KCNH2,HDAC1,HDAC2,HDAC3 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.150 ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc1ccccc1 CHEMBL3392649 NCNRHFGMJRPRSK-UHFFFAOYSA-N 0.45 HDAC1;HDAC2;HDAC3;HDAC6;HDAC8 HDAC1;HDAC2;HDAC3;HDAC6;HDAC8 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.42 N[C@H](CSCCB(O)O)C(O)=O ARG1;ARG2 ARG1;ARG2 PC00121 PC00121 hydrolase hydrolase
+CTRP.34 CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O CHEMBL430060 JWOGUUIOCYMBPV-GMFLJSBRSA-N 0.31 NCOR2,HDAC6,HDAC8,HDAC2,HDAC1 HDAC1;HDAC2;HDAC3;HDAC6;HDAC8 HDAC1;HDAC2;HDAC3;HDAC6;HDAC8 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.342 CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1 CHEMBL235842 ABZSPJVXTTUFAA-UHFFFAOYSA-N 0.62 HDAC1,HDAC2,HDAC3,HDAC4,HDAC5 HDAC1;HDAC2 HDAC1;HDAC2 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.59 CN1CCCCC1NC(=O)[C@H](CCCCCC(C)=O)C(=O)Nc1nc(cs1)-c1ccccc1 HDAC1;HDAC2;HDAC3;HDAC6;HDAC8 HDAC1;HDAC2;HDAC3;HDAC6;HDAC8 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.234 CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccccc12)-c1ccc(F)cc1 CHEMBL318884 HOKIHOYEWVXNGX-UHFFFAOYSA-N 0.35 TSPO TSPO PC00227,PC00197 PC00197,PC00227 receptor,transporter multiple
+CTRP.198 CCN(CC)c1ccc(cc1[N+]([O-])=O)C1=NNC(=O)CC1C CHEMBL1495092 YOSSKNZHADPXJX-UHFFFAOYSA-N 0.67 unknown
+CTRP.530 CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC CHEMBL2134016 OGWKCGZFUXNPDA-RQTHUMRBSA-N 0.13 unknown
+CTRP.207 Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 CHEMBL2448171 UHDGCWIWMRVCDJ-PXBUCIJWSA-N 0.45 unknown
+CTRP.280 CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OCC3COC(Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O CHEMBL3808643 VHVPQPYKVGDNFY-MTTHIEPYSA-N 0.17 unknown
+CTRP.228 CCOc1ccccc1-n1c(=O)c2ccccc2nc1C(C)N1CCN(CC1)C(=O)COc1ccc(Cl)cc1 CHEMBL401989 BKQFRNYHFIQEKN-UHFFFAOYSA-N 0.32 VDAC2,SLC7A11 SLC7A11;VDAC1;VDAC2 SLC7A11;VDAC1;VDAC2 PC00241,PC00049 PC00227,PC00227 transporter,transporter multiple
+CTRP.321 Cc1cc(C(=O)CN2C(=O)CCC2=O)c(C)n1Cc1ccccc1 CHEMBL1404553 JRESCQKIRPOOEM-UHFFFAOYSA-N 0.63 S1PR2 S1PR2 S1PR2 PC00021 PC00197 receptor receptor
+CTRP.179 ON=C1c2cc(ccc2-c2ccc(cc12)S(=O)(=O)N1CCCCC1)S(=O)(=O)N1CCCCC1 CHEMBL1349063 XYZXEEIUKQGUHB-UHFFFAOYSA-N 0.45 unknown
+CTRP.236 CCOc1ccccc1C1CC(=O)Nc2cc3OCOc3cc12 CHEMBL1309542 YKSYGLXHLSPWLB-UHFFFAOYSA-N 0.94 unknown
+CTRP.128 COc1ccc(cc1[N+]([O-])=O)S(=O)(=O)N(C(C)=O)c1ccc(OC(C)=O)c2ccccc12 CHEMBL1403890 ODWYCSNXCTXGLE-UHFFFAOYSA-N 0.24 unknown
+CTRP.40 O=c1n(Cc2ccccc2)c(\C=C\c2cccnc2)nc2ccccc12 CHEMBL1567670 GEKDQXSPTHHANP-OUKQBFOZSA-N 0.56 EIF4G1,RAD51 RAD51 RAD51 unknown
+CTRP.100 ClC1=C(NCC=C)C(=O)c2ccccc2C1=O CHEMBL1165723 PYIGZVBXHAUBPU-UHFFFAOYSA-N 0.83 unknown
+CTRP.322 Brc1cc2OCOc2cc1C1Nc2ccccc2C2C=CCC12 CHEMBL1540742 YOLTZIVRJAPVPH-UHFFFAOYSA-N 0.72 GPER1 GPER1 PC00021 PC00197 receptor receptor
+CTRP.324 COc1ccc(cc1Cl)N(C(C(=O)NCCc1ccccc1)c1cccs1)C(=O)CCl CHEMBL1499544 UNVKYJSNMVDZJE-UHFFFAOYSA-N 0.44 BCL2L11 BCL2L11 unknown
+CTRP.176 N=C(NOC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 CHEMBL1568653 WFYGWJXIPUGUJF-UHFFFAOYSA-N 0.5 unknown
+CTRP.354 OC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1 CHEMBL24850 MVCLSAMNMAWXFQ-UHFFFAOYSA-N 0.76 SRD5A2,SRD5A1 SRD5A2 SRD5A2 PC00092 PC00176 oxidoreductase oxidoreductase
+CTRP.180 Clc1ccc(CC(=N)NOC(=O)c2cccc3ccccc23)cc1 CHEMBL1461679 PDIPALLOXOFUBU-UHFFFAOYSA-N 0.42 unknown
+CTRP.315 CC1(C)CN=C(S1)N1CCN(CC1)c1ncnc2sc3CCCCc3c12 CHEMBL1401388 MNSXQGKLDTVOLP-UHFFFAOYSA-N 0.75 MEN1 MEN1 MEN1 unknown
+CTRP.209 C(Nc1nc(NCc2ccccc2)c2ccccc2n1)c1ccccc1 CHEMBL1624459 QAIMUUJJAJBPCL-UHFFFAOYSA-N 0.53 VCP,UBE2N,NCF1 VCP VCP unknown
+CTRP.341 COc1cc(c(Cl)cc1Cl)-n1c(=S)[nH]c2ccccc2c1=O CHEMBL1449747 NZJKEVWTYMOYOR-UHFFFAOYSA-N 0.7 DNM1 DNM1 PC00121,PC00157,PC00208 PC00121,PC00085,PC00095 hydrolase,cytoskeletal protein,enzyme modulator multiple
+CTRP.323 COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc2OCCOc2c1 CHEMBL1088762 HMGDKYUJSFVHIY-UHFFFAOYSA-N 0.67 PKM PKM unknown
+CTRP.175 CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)\C=C\c1cccc(c1)[N+]([O-])=O CHEMBL1330145 URVRJYLSUVXWBC-AATRIKPKSA-N 0.31 KLF5 KLF5 KLF5 PC00009,PC00244,PC00217 PC00171,PC00218,PC00218 nucleic acid binding,transcription factor,transcription factor multiple
+CTRP.270 Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1 CHEMBL1410015 JUWDSDKJBMFLHE-UHFFFAOYSA-N 0.81 USP14 USP14 USP14 PC00081 PC00121 hydrolase hydrolase
+CTRP.217 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO CHEMBL1723662 UREBDLICKHMUKA-OBVOJRQPSA-N 0.67 NR3C1 NR3C1 PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.329 CCN1CCN(CC1)C(c1ccc(cc1)C(F)(F)F)c1ccc2cccnc2c1O CHEMBL1422849 NGAPBLRRJSKIRT-UHFFFAOYSA-N 0.67 MCL1 MCL1 PC00207 PC00207 signaling molecule signaling molecule
+CTRP.527 CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 CHEMBL572878 GCIKSSRWRFVXBI-UHFFFAOYSA-N 0.46 AURKA,AURKC,AURKB,FLT3,AURKAIP1 AURKA;AURKB;AURKC AURKA;AURKB;AURKC PC00167 PC00220 transferase transferase
+CTRP.273 CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 CHEMBL941 KTUFNOKKBVMGRW-UHFFFAOYSA-N 0.39 PRKG1,CHUK,ABL1,MST1R,AAK1 ABL1;BCR;KIT ABL1;BCR;KIT PC00113 PC00095 enzyme modulator enzyme modulator
+CTRP.381 Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 MGMT MGMT unknown
+CTRP.214 Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 CHEMBL2001850 XAUDJQYHKZQPEU-YRZWDFBDSA-N 0.53 DNMT1 DNMT1 unknown
+CTRP.172 Cc1c[nH]c(n1)-c1cnc(NCCNc2ccc(cn2)C#N)nc1-c1ccc(Cl)cc1Cl CHEMBL412142 AQGNHMOJWBZFQQ-UHFFFAOYSA-N 0.33 GSK3B,CDK1,GSK3A GSK3B GSK3B PC00167 PC00220 transferase transferase
+CTRP.43 CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O CHEMBL3609305 XQVVPGYIWAGRNI-QFIPXVFZSA-N 0.57 PLK1 PLK1 unknown
+CTRP.111 Nc1ccc(cc1NC(=O)c1ccc(cc1)C(=O)NCCc1ccncc1)-c1cccs1 unknown
+CTRP.38 CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1 CHEMBL1988437 RITAVMQDGBJQJZ-UHFFFAOYSA-N 0.52 FLT1;FLT3;KDR;KIT;PDGFRA;PDGFRB FLT1;FLT3;KDR;KIT;PDGFRA;PDGFRB unknown
+CTRP.26 Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO CHEMBL1614701 CYOHGALHFOKKQC-UHFFFAOYSA-N 0.39 MAP3K2,PLK2,PIM2,CIT,STK38 MAP2K1;MAP2K2 MAP2K1;MAP2K2 unknown
+CTRP.360 Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1 CHEMBL1879463 JOGKUKXHTYWRGZ-UHFFFAOYSA-N 0.32 MTOR,PIK3CA,PIK3CB,PIK3CG,PIK3CD MTOR;PIK3CA;PIK3CB;PIK3CD;PIK3CG MTOR;PIK3CA;PIK3CB;PIK3CD;PIK3CG PC00167,PC00172,PC00137,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+CTRP.257 COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(N)=O)c2cc1OC CHEMBL514499 JSKUWFIZUALZLX-UHFFFAOYSA-N 0.41 PLK2,PLK1,PLK3,PLK4 PLK1;PLK3 PLK1;PLK3 unknown
+CTRP.529 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1 CHEMBL24828 UHTHHESEBZOYNR-UHFFFAOYSA-N 0.54 EGFR;KDR EGFR;KDR unknown
+CTRP.486 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 CHEMBL1336 MLDQJTXFUGDVEO-UHFFFAOYSA-N 0.46 RPS6KA3,KIT,KDR,AURKA,FLT1 BRAF;FLT3;KDR;RAF1 BRAF;FLT3;KDR;RAF1 unknown
+CTRP.171 Cc1cc2nc(NCCCO)n(CC(=O)c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c2cc1C CHEMBL374350 CYCGGKILBWERDJ-UHFFFAOYSA-N 0.31 UBE2N,CYP3A4 UBE2N,CYP3A4 PC00177 PC00176 oxidoreductase oxidoreductase
+CTRP.505 CN1N=Nc2c(ncn2C1=O)C(=O)N CHEMBL810 BPEGJWRSRHCHSN-UHFFFAOYSA-N 0.56 ABL2 ABL2 unknown
+CTRP.431 COC(=O)c1ccc2n(CCCc3ccccc3)c(NC(=O)c3ccccc3)nc2c1 CHEMBL3970748 UCGWYCMPZXDHNR-UHFFFAOYSA-N 0.45 EHMT2 EHMT2 unknown
+CTRP.127 CC(=O)N[C@@H]1C\C=C\CCC(=O)N[C@@H](COC1=O)c1ccccc1 CHEMBL2152368 AINZSMIJPNBGRE-DBLORFJXSA-N 0.64 unknown
+CTRP.456 CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 CHEMBL561224 ZFVRYNYOPQZKDG-XBXGTLAGSA-N 0.64 HSP90AA1;HSP90B1 HSP90AA1;HSP90B1 PC00028 PC00072 chaperone chaperone
+CTRP.10 CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 CHEMBL443684 JLYAXFNOILIKPP-KXQOOQHDSA-N 0.1 unknown
+CTRP.153 Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C CHEMBL1023 NAVMQTYZDKMPEU-UHFFFAOYSA-N 0.73 RXRA,RXRG,RARB,RARA,RARG RXRA;RXRB;RXRG RXRA;RXRB;RXRG PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.378 Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F CHEMBL255863 HHZIURLSWUIHRB-UHFFFAOYSA-N 0.27 KIT,DMPK,EIF2AK4,EGFR,JAK1 ABL1;BCR;KIT ABL1;BCR;KIT PC00113 PC00095 enzyme modulator enzyme modulator
+CTRP.491 CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C CHEMBL1990885 WINHZLLDWRZWRT-UHFFFAOYSA-N 0.63 FLT1;FLT3;KDR;KIT;PDGFRA;PDGFRB FLT1;FLT3;KDR;KIT;PDGFRA;PDGFRB unknown
+CTRP.151 Cn1c(CCCC(O)=O)nc2cc(ccc12)N(CCCl)CCCl CHEMBL487253 YTKUWDBFDASYHO-UHFFFAOYSA-N 0.7 HDAC1,HDAC2,HDAC10,HDAC6,HDAC8 HDAC1,HDAC2,HDAC10,HDAC6,HDAC8 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.387 COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN3CCC[C@]23C=C1OC CHEMBL2373997 HYFHYPWGAURHIV-WPUBFDFZSA-N 0.45 unknown
+CTRP.169 OC(=O)c1ccc2cc(ccc2c1)-c1ccc(O)c(c1)C12CC3CC(CC(C3)C1)C2 CHEMBL388758 UPLAFGWTWOBBTQ-UHFFFAOYSA-N 0.54 RARG RARG PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.448 CC(C)c1ccc(Cn2ccc3c2ccc2nc(NC4CC4)nc(N)c32)cc1 CHEMBL63426 AVXQPEKZIGPIJW-UHFFFAOYSA-N 0.52 F2R F2R F2R unknown
+CTRP.303 CN1c2cc3c(cc2N=C(c2ccc(cc2)C(O)=O)c2ccccc12)C(C)(C)CCC3(C)C CHEMBL37708 YZZAIQOVMHVWBS-UHFFFAOYSA-N 0.47 RARB,RARA RARB RARB PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.452 Oc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1 CHEMBL3318383 HQOLDMQBQNEYCU-UHFFFAOYSA-N 0.72 SPHK1 SPHK1 unknown
+CTRP.174 CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC CHEMBL40556 ZOJVMHFJCLWBEW-UHFFFAOYSA-N 0.5 ACAT1 ACAT1 PC00042 PC00220 transferase transferase
+CTRP.423 N[Pt](N)(Cl)Cl unknown
+CTRP.371 CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O CHEMBL195008 TXUWMXQFNYDOEZ-UHFFFAOYSA-N 0.8 IDO1,RIPK1 RIPK1 RIPK1 unknown
+CTRP.256 COc1ccc2n(C(=O)c3cccc(Cl)c3Cl)c(C)c(CCN3CCOCC3)c2c1 CHEMBL73711 FSFZRNZSZYDVLI-UHFFFAOYSA-N 0.56 CNR2,CNR1 CNR2 CNR2 PC00021 PC00197 receptor receptor
+CTRP.13 CCCCCCCCc1ccc(cc1)-c1ccc(cc1)C(O)=O CHEMBL425027 HXBKPYIEQLLNBK-UHFFFAOYSA-N 0.58 RARB,RARA RARB RARB PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.436 OCc1ccc(s1)-c1ccc(o1)-c1ccc(CO)s1 CHEMBL1555354 KZENBFUSKMWCJF-UHFFFAOYSA-N 0.77 MDM2;TP53 MDM2;TP53 PC00077,PC00253 PC00171,PC00218 nucleic acid binding,transcription factor multiple
+CTRP.306 CN(C)C(=O)n1nnnc1Cc1ccc(cc1)-c1ccccc1 CHEMBL509860 GZNIYOXWFCDBBJ-UHFFFAOYSA-N 0.7 MGLL,DAGLA,FAAH,TRPV1 FAAH FAAH PC00122 PC00176 oxidoreductase oxidoreductase
+CTRP.300 COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC CHEMBL178455 LFKQSJNCVRGFCC-UHFFFAOYSA-N 0.36 KDR,EGFR,PDGFRA,MAPK3,FGFR2 KDR;KIT;PDGFRA KDR;KIT;PDGFRA unknown
+CTRP.168 OC(=O)c1ccc(cc1)-c1ccc2cc(c(O)cc2c1)C12CC3CC(CC(C3)C1)C2 CHEMBL1434137 YSGDXEKQTNMRQN-UHFFFAOYSA-N 0.54 RARG RARG PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.496 NC(=O)Nc1sc(cc1C(N)=O)-c1ccc(F)cc1 CHEMBL257167 SAYGKHKXGCPTLX-UHFFFAOYSA-N 0.8 JAK2,IKBKB,EIF2AK2 IKBKB IKBKB PC00167 PC00220 transferase transferase
+CTRP.389 O=C1O[Pt]2(NC3CCCCC3N2)OC1=O unknown
+CTRP.356 Cc1ccc(C=C2CNCC(=Cc3ccc(C)cc3)C2=O)cc1 CHEMBL1740147 PKCYYPHSCUSQDK-YZLQMOBTSA-N 0.85 USP13;USP5 USP13;USP5 PC00081 PC00121 hydrolase hydrolase
+CTRP.419 NS(=O)(=O)C#Cc1ccccc1 CHEMBL1241268 ZZUZYEMRHCMVTB-UHFFFAOYSA-N 0.58 HSPA1A;HSPA1B;HSPA1L;TP53 HSPA1A;HSPA1B;HSPA1L;TP53 PC00253 PC00218 transcription factor transcription factor
+CTRP.454 CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2ccc(O)cc12 CHEMBL837 FJHBVJOVLFPMQE-QFIPXVFZSA-N 0.51 CYP3A4,ABCG2 TOP1 TOP1 PC00017 PC00171 nucleic acid binding nucleic acid binding
+CTRP.122 CC(=O)N1CCC(CC1)C(=O)Nc1cc(ccc1N)-c1cccs1 HDAC1;HDAC2 HDAC1;HDAC2 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.115 Nc1ccc(cc1NC(=O)C1=CCCC1)-c1cccs1 HDAC1;HDAC2 HDAC1;HDAC2 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.319 NC1(CCC1)c1ccc(cc1)-c1nc2ccn3c(n[nH]c3=O)c2cc1-c1ccccc1 CHEMBL1079175 ULDXWLCXEDXJGE-UHFFFAOYSA-N 0.47 AKT1,AKT2 AKT1 AKT1 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+CTRP.517 COc1ccc(OC)c(c1)-c1nnc2SCC(=Nn12)c1ccc(OC)c(OC)c1 CHEMBL252387 DZAUSKKPHXFGNN-UHFFFAOYSA-N 0.61 PDE4A PDE4A;PDE4B;PDE4D PDE4A;PDE4B;PDE4D unknown
+CTRP.114 C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O CHEMBL1715408 BTSOZOCIIHDJJX-XFAGBWLFSA-N 0.44 unknown
+CTRP.69 CC(=O)NC1CCN(CC1)C(=O)Nc1cc(ccc1N)-c1cccs1 HDAC1;HDAC2 HDAC1;HDAC2 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.82 C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(cc2C1=O)C#CC1(O)CCCC1 unknown
+CTRP.90 C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc2cc(ccc2S1(=O)=O)C#Cc1ccncc1 CHEMBL2358386 OYKBHWDUAQJSNT-CZBREUMFSA-N 0.43 unknown
+CTRP.72 CC(C)CC#Cc1ccc2c(O[C@@H](CN(C)C(=O)c3cnccn3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1 CHEMBL2132580 ALBVOUUIQWHTKA-JXALWOEJSA-N 0.59 unknown
+CTRP.137 C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)Oc2cc(ccc2S1(=O)=O)C#CCC1CCCC1 EZH2 EZH2 unknown
+CTRP.97 C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(ccc2S1(=O)=O)C#CC1CCCC1 unknown
+CTRP.112 C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc2cc(ccc2S1(=O)=O)C#Cc1ccncc1 CHEMBL2358386 OYKBHWDUAQJSNT-CZBREUMFSA-N 0.43 unknown
+CTRP.71 C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(ccc2S1(=O)=O)C#Cc1ccccc1F CHEMBL2141366 FRFGYBSWUNYCIP-RZIGYZOXSA-N 0.46 unknown
+CTRP.131 C\C=C\c1ccc2c(O[C@@H](CN(C)C(=O)c3ccccc3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1 unknown
+CTRP.159 CC1CCC\C=C/C2CC(O)CC2C(O)\C=C/C(=O)O1 CHEMBL3192995 KQNZDYYTLMIZCT-GZQRUAOLSA-N 0.53 ARF1 ARF1 unknown
+CTRP.14 Clc1ccc(Cl)c(c1)-c1ccc(\C=C(/C#N)C(=O)Nc2cccc3ncccc23)o1 CHEMBL3770979 SVENPFFEMUOOGK-KAMYIIQDSA-N 0.3 SIRT2,SIRT1 SIRT2 SIRT2 PC00087,PC00077 PC00121,PC00171 hydrolase,nucleic acid binding multiple
+CTRP.302 CC(C)C[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O CHEMBL302004 MURCDOXDAHPNRQ-ZJKZPDEISA-N 0.14 PSENEN,BACE1 APH1A;NCSTN;PSEN1;PSENEN APH1A;NCSTN;PSEN1;PSENEN PC00152,PC00060,PC00095,PC00053 PC00121,PC00207,PC00095,PC00060 hydrolase,signaling molecule,enzyme modulator,calcium-binding protein multiple
+CTRP.398 O=C(Nc1ccccc1)N1CCC(Cc2cnc3ccccc3c2)CC1 CHEMBL560590 BIODYGOZWZNCAG-UHFFFAOYSA-N 0.75 FAAH FAAH FAAH PC00122 PC00176 oxidoreductase oxidoreductase
+CTRP.519 CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3CC3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O CHEMBL3358858 DFBIRQPKNDILPW-QJKGDASQSA-N 0.56 unknown
+CTRP.380 COc1ccc(C2=NC(C(N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1 CHEMBL2152332 BDUHCSBCVGXTJM-IZLXSDGUSA-N 0.39 MDM2 MDM2 MDM2 PC00077 PC00171 nucleic acid binding nucleic acid binding
+CTRP.8 CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)C(F)(F)F CHEMBL281211 PLWROONZUDKYKG-DOFZRALJSA-N 0.24 PLA2G4A,PLA2G4C,PLA2G4B,MGLL,FAAH FAAH;PLA2G4A;PLA2G4B;PLA2G4C;PLA2G4D FAAH;PLA2G4A;PLA2G4B;PLA2G4C;PLA2G4D PC00186,PC00122 PC00176,PC00121 oxidoreductase,hydrolase multiple
+CTRP.1 C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1C[C@H](Br)C2=O CHEMBL445472 CWVMWSZEMZOUPC-JUAXIXHSSA-N 0.65 G6PD G6PD PC00092 PC00176 oxidoreductase oxidoreductase
+CTRP.406 Brc1ccc(OCc2ccccc2Br)c(\C=C2\SC(=S)NC2=O)c1 CHEMBL207958 HXNBAOLVPAWYLT-NVNXTCNLSA-N 0.47 PTP4A3 PTP4A3 unknown
+CTRP.450 CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C CHEMBL258148 OTIWAYTTYNFEKL-JOCHJYFZSA-N 0.27 CTSL CTSL1 CTSL1 unknown
+CTRP.170 O=C(NC1CC1)c1cc(on1)-c1cccs1 CHEMBL1222381 SYENTKHGMVKGAQ-UHFFFAOYSA-N 0.89 unknown
+CTRP.351 Cc1ccc(cc1)S(=O)(=O)OCC(=O)Nc1ccc(C(O)=O)c(O)c1 CHEMBL477936 HWNUSGNZBAISFM-UHFFFAOYSA-N 0.66 STAT3,STAT1,CTDSP1 STAT3 STAT3 PC00218,PC00171 PC00218,PC00171 transcription factor,nucleic acid binding multiple
+CTRP.157 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O CHEMBL3559830 GXJABQQUPOEUTA-UHFFFAOYSA-N PSMB1;PSMB2;PSMB5;PSMD1;PSMD2 PSMB1;PSMB2;PSMB5;PSMD1;PSMD2 PC00095,PC00190 PC00095,PC00121 enzyme modulator,hydrolase multiple
+CTRP.11 CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 CHEMBL376408 HPLNQCPCUACXLM-PGUFJCEWSA-N 0.06 BCL2L1,BAD,MCL1,BCL2L10,BCL2 BCL2;BCL2L1;BCL2L2 BCL2;BCL2L1;BCL2L2 PC00207 PC00207 signaling molecule signaling molecule
+CTRP.544 OC[C@H]1O[C@H](C(O)[C@H]1O)n1cccnc1=O CHEMBL1971942 RPQZTTQVRYEKCR-JJFBUQMESA-N 0.53 DNMT1 DNMT1 unknown
+CTRP.400 Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1 CHEMBL573339 TUVCWJQQGGETHL-UHFFFAOYSA-N 0.6 CDK3,CDK8,CDK9,CSNK1G2,DAPK3 MTOR;PIK3CA;PIK3CB;PIK3CD;PIK3CG;PRKDC MTOR;PIK3CA;PIK3CB;PIK3CD;PIK3CG;PRKDC PC00167,PC00172,PC00137,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+CTRP.520 CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO CHEMBL2018302 GOVYBPLHWIEHEJ-UHFFFAOYSA-N 0.57 HDAC1,HDAC6,HDAC2,HDAC3,HDAC4 HDAC6 HDAC6 unknown
+CTRP.458 CON(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(O[C@]2([C@@H]1c1ccccc1)c1ccc(OC)cc1)cc(OC)cc3OC EIF4A2;EIF4E;EIF4G1 EIF4A2;EIF4E;EIF4G1 PC00224 PC00171 nucleic acid binding nucleic acid binding
+CTRP.375 CCC[C@H]1C[C@H](C[C@H](C)C[C@@H]2C[C@H](C[C@H](CC(=O)O1)O2)OC(=O)\C=C/CCc1coc(\C=C/CNC(=O)OC)n1)OC CHEMBL223238 YRSJLYCTJWNTMF-NRBUTUAXSA-N 0.21 unknown
+CTRP.415 C\C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 CHEMBL3322516 KTEXNACQROZXEV-PEQUNRPBSA-N 0.29 unknown
+CTRP.200 CCOC(=O)\C=C/n1nnc(n1)-c1cccc(Cl)c1 CHEMBL488386 AICKZRPQDLFSPA-VOTSOKGWSA-N 0.63 XPO1 XPO1 PC00197 PC00197 receptor receptor
+CTRP.494 Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C CHEMBL1287853 JOOXLOJCABQBSG-UHFFFAOYSA-N 0.35 EPHA6,CDK4,FLT4,CHUK,ABL1 JAK2 JAK2 unknown
+CTRP.335 NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n1ccc2c(N[C@H]3CCc4ccccc34)ncnc12 CHEMBL3936601 MPUQHZXIXSTTDU-LTDCPUDJSA-N 0.53 unknown
+CTRP.22 CN(C)C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1 CHEMBL3392645 DTDZLJHKVNTQGZ-UHFFFAOYSA-N 0.69 unknown
+CTRP.525 Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 CHEMBL2138026 ZXGGCBQORXDVTE-UHFFFAOYSA-N 0.25 HSPA1A;HSPA1B;HSPA1L HSPA1A;HSPA1B;HSPA1L unknown
+CTRP.325 Nc1cccc(c1)S(=O)(=O)N1CCCN(CC1)S(=O)(=O)c1ccc2OCCOc2c1 CHEMBL1089334 GMHIOMMKSMSRLY-UHFFFAOYSA-N 0.69 PKM PKM PKM unknown
+CTRP.461 O=C(Nc1cc(CN2CCNCC2)cc(c1)-c1nc2ccccc2[nH]1)c1cnc2ccccc2n1 SIRT1 SIRT1 PC00087,PC00077 PC00121,PC00171 hydrolase,nucleic acid binding multiple
+CTRP.164 O=C(NCCN1CCC2(CC1)N(CNC2=O)c1ccccc1)c1ccc2ccccc2c1 CHEMBL511475 FAIFAFUXFFWVNQ-UHFFFAOYSA-N 0.66 PLD1,PLD2 PLD2 PLD2 unknown
+CTRP.197 Oc1cccc2cc(C(=O)Nc3cccc(c3)-c3cn4ccccc4n3)c(=O)oc12 CASP3;CASP6;CASP7 CASP3;CASP6;CASP7 PC00081,PC00191 PC00121,PC00095 hydrolase,enzyme modulator multiple
+CTRP.435 OC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O CHEMBL1564869 HPTXLHAHLXOAKV-INIZCTEOSA-N 0.72 DNMT1 DNMT1 DNMT1 unknown
+CTRP.409 Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1 CHEMBL3199475 YQNRVGJCPCNMKT-UHFFFAOYSA-N 0.41 CASP3 CASP3 PC00081,PC00191 PC00121,PC00095 hydrolase,enzyme modulator multiple
+CTRP.424 CN1C(=O)N(Cc2cnc(Nc3cc(C)nn3C)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C MAPK1;RASAL1 MAPK1;RASAL1 PC00022,PC00167 PC00095,PC00220 enzyme modulator,transferase multiple
+CTRP.247 Clc1ccc(OCCCCCC\N=C(\NC#N)Nc2ccncc2)cc1 CHEMBL17289 BOIPLTNGIAPDBY-UHFFFAOYSA-N 0.23 NAMPT NAMPT NAMPT PC00083 PC00207 signaling molecule signaling molecule
+CTRP.37 CC1(C)Oc2ccc3C4=C[C@@]56NC(=O)[C@]7(CCCN7C5=O)C[C@H]6C(C)(C)C4=[N+]([O-])c3c2C=C1 CHEMBL2042025 ALXLLOQTGLPCFG-ATANMQQVSA-N 0.49 NPM1 NPM1 PC00072 PC00072 chaperone chaperone
+CTRP.51 Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCOCC1 CHEMBL2005886 ZWVZORIKUNOTCS-UHFFFAOYSA-N 0.33 IGF1R;INSR IGF1R;INSR unknown
+CTRP.259 Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 CHEMBL264883 SDUQYLNIPVEERB-UHFFFAOYSA-N 0.61 CMPK1;RRM1;TYMS CMPK1;RRM1;TYMS PC00172,PC00198,PC00155 PC00220,PC00176,PC00220 transferase,oxidoreductase,transferase multiple
+CTRP.337 Oc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(O)c3O)c2)c1O CHEMBL2170856 MIQUEZGHEJGPJB-UHFFFAOYSA-N 0.38 TERT TERT TERT PC00200 PC00171 nucleic acid binding nucleic acid binding
+CTRP.21 Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 CHEMBL521686 FDLYAMZZIXQODN-UHFFFAOYSA-N 0.68 PARP1,PARP2,TNKS,TNKS2 PARP1,PARP2,TNKS,TNKS2 unknown
+CTRP.386 CCC1CCC2OC3(CC[C@@H](C)C(C[C@H](C)O)O3)[C@H](C)C(OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C CHEMBL2007230 MNULEGDCPYONBU-QECWTJOCSA-N 0.22 ATP5L2 ATP5L2 unknown
+CTRP.275 NS(=O)(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc2c(Cl)c[nH]c12 CHEMBL77517 SETFNECMODOHTO-UHFFFAOYSA-N 0.64 CA2,CA1,CA5A,CA9,CA5B CA9 CA9 unknown
+CTRP.103 OC[C@@H]1O[C@@H](CC(=O)NCc2ccncn2)CC[C@H]1NC(=O)c1ccc(F)cc1 unknown
+CTRP.62 CN1CCN(CC1)C(=O)C[C@@H]1O[C@H](CO)[C@@H](NS(=O)(=O)c2cccc(F)c2)C=C1 unknown
+CTRP.35 CC(C)(O)CCc1ccc(O)c2c1oc1cc3O[C@H]4OC=C[C@@]4(O)c3c(O)c1c2=O CHEMBL1966436 VXTQFTUOAJRUDO-IFMALSPDSA-N 0.48 unknown
+CTRP.451 CCOc1cc(cc(Cl)c1OCC(=O)OC)\C=C1C(=O)N(N=C/1C)c1ccccc1 CHEMBL3347643 RKKFQJXGAQWHBZ-YVLHZVERSA-N 0.49 MDM2;TP53 MDM2;TP53 PC00077,PC00253 PC00171,PC00218 nucleic acid binding,transcription factor multiple
+CTRP.68 C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1 unknown
+CTRP.412 ONC(=O)\C=C\c1ccc(cc1)C(=O)N\N=C\c1ccc(O)c(O)c1O CHEMBL1213457 KGDMFBRXTHKRPA-GRCJMCHGSA-N 0.15 HDAC1;HDAC2;HDAC3;HDAC6;HDAC8 HDAC1;HDAC2;HDAC3;HDAC6;HDAC8 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.130 CN1CCN(CC1)C(=O)C[C@H]1CC[C@H](NC(=O)c2ccc3OCOc3c2)[C@@H](CO)O1 unknown
+CTRP.205 Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4cnc[nH]4)cc23)C#N)cc1Cl CHEMBL436817 ONXROKMQGCSOMG-UHFFFAOYSA-N 0.38 MAP3K8,EGFR,PRKCA,RAF1,MAPK14 MAP3K8 MAP3K8 unknown
+CTRP.510 Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2n(C)c(=O)cc(-c3cccc(Cl)c3)c2c1 CHEMBL243659 PLHJCIYEEKOWNM-MHZLTWQESA-N 0.36 FNTA FNTA PC00042 PC00220 transferase transferase
+CTRP.199 CN(C)[C@H]1CC[C@H]2[C@@H](CC[C@H]3[C@@H]4CC=C(c5ccc6cnccc6c5)[C@@]4(C)CC[C@H]23)C1 unknown
+CTRP.362 C[C@H]1C[C@@H](OC1=O)[C@@H](O)[C@@H](C(Cl)Cl)c1ccc2[C@@H]3C[C@@H](Br)[C@]45O[C@H](C[C@]4(C)[C@H]3C(=O)c2c1C)CO[C@H]5O CHEMBL3183639 ZZCVHHDIBFSYFY-RDPHNNICSA-N 0.39 unknown
+CTRP.167 Cc1[nH]c2ccccc2c1C(Nc1ccccn1)c1ccc(Cl)cc1 unknown
+CTRP.500 COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC CHEMBL475251 NHHQJBCNYHBUSI-UHFFFAOYSA-N 0.47 SYK,KDR,AURKB,LYN,ZAP70 SYK SYK unknown
+CTRP.348 CCCCCCC(=O)CCCCCC\C=C\C[C@H](O)[C@@H](O)C(N)(CO)C(O)=O CHEMBL55076 ZZIKIHCNFWXKDY-GNTQXERDSA-N 0.18 SPTLC1;SPTLC2;SPTLC3 SPTLC1;SPTLC2;SPTLC3 PC00216 PC00220 transferase transferase
+CTRP.542 COCCn1c2c(C(=O)c3ccccc3C2=O)[n+](Cc2cnccn2)c1C BIRC5 BIRC5 PC00191 PC00095 enzyme modulator enzyme modulator
+CTRP.52 C[C@]1(CCCN1c1nc(Nc2cc(n[nH]2)C2CC2)c2cccn2n1)C(=O)Nc1ccc(F)nc1 IGF1R IGF1R unknown
+CTRP.44 C\C(=C/C(=O)Nc1ccccc1C(O)=O)c1ccc2ccccc2c1 CHEMBL3186312 PGFQXGLPJUCTOI-UHFFFAOYSA-N 0.69 TERT TERT PC00200 PC00171 nucleic acid binding nucleic acid binding
+CTRP.514 CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1 CHEMBL2131492 FWFGIHPGRQZWIW-UHFFFAOYSA-N 0.28 ANPEP;LAP3;NPEPPS ANPEP;LAP3;NPEPPS PC00153 PC00121 hydrolase hydrolase
+CTRP.376 CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C CHEMBL180022 JWNPDZNEKVCWMY-VQHVLOKHSA-N 0.22 PIK3CA,KIT,AAK1,EGFR,ABL1 EGFR;ERBB2 EGFR;ERBB2 unknown
+CTRP.136 Oc1ccc(C[C@@H]2N3[C@H](CN(Cc4cccc5ccccc45)C2=O)N(CCC3=O)C(=O)NCc2ccccc2)cc1 CHEMBL2312139 HQWTUOLCGKIECB-XZWHSSHBSA-N 0.38 unknown
+CTRP.141 CC1=NN(C(=O)C\1=C\c1ccc(o1)-c1cc(C)c(C)cc1[N+]([O-])=O)c1ccc(cc1)C(O)=O CHEMBL3734823 HEKJYZZSCQBJGB-XDHOZWIPSA-N 0.34 EP300 EP300 PC00038,PC00077,PC00217 PC00220,PC00171,PC00218 transferase,nucleic acid binding,transcription factor multiple
+CTRP.281 C(Cc1c[nH]c2ccccc12)Nc1cccc(Nc2ccncc2)c1 unknown
+CTRP.235 O=C(NCCCCC1CCN(CC1)C(=O)c1ccccc1)\C=C\c1cccnc1 CHEMBL2131289 KPBNHDGDUADAGP-UHFFFAOYSA-N 0.55 unknown
+CTRP.318 CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1 CHEMBL1976040 BKWJAKQVGHWELA-UHFFFAOYSA-N 0.37 WEE1 WEE1 PC00167 PC00220 transferase transferase
+CTRP.512 COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC CHEMBL1289494 SPMVMDHWKHCIDT-UHFFFAOYSA-N 0.39 KDR,FLT1,FGF2,PDGFRB,EPHB2 FLT1;FLT3;KDR FLT1;FLT3;KDR unknown
+CTRP.301 COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O CHEMBL488910 NXNRAECHCJZNRF-JBACZVJFSA-N 0.63 CYP1A2,CYP2C8,CYP2C9,CYP2C19,CYP3A5 ABCG2 ABCG2 PC00003 PC00227 transporter transporter
+CTRP.182 CONC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(O[C@]2([C@@H]1c1ccccc1)c1ccc(OC)cc1)cc(OC)cc3OC CHEMBL2058179 KLSIFOJPWJBRFH-UHFFFAOYSA-N 0.42 EIF4A2;EIF4E;EIF4G1 EIF4A2;EIF4E;EIF4G1 PC00224 PC00171 nucleic acid binding nucleic acid binding
+CTRP.117 OC(=O)c1ccc(NCc2nc3cc4ccccc4cc3[nH]2)cc1 CHEMBL1453601 KMWYWXCIJWCOFD-UHFFFAOYSA-N 0.53 unknown
+CTRP.125 CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)OC unknown
+CTRP.101 C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C1=O CHEMBL3400868 ZSZRFUWYOKUGNE-PKIAKLFDSA-N 0.35 unknown
+CTRP.330 CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)S(=O)(=O)c3ccc(Cl)cc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1 CHEMBL2362556 NMFHWISFZINRTB-LLJLJFOGSA-N 0.45 SCARB1 SCARB1 PC00197 PC00197 receptor receptor
+CTRP.65 C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O CHEMBL2358645 GCOOUUHDYUHFBZ-DGUDUIIESA-N 0.44 unknown
+CTRP.120 C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O unknown
+CTRP.76 C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(cc2C1=O)N(C)C CHEMBL3184121 QSGCCBXTIZPHMD-WOGXIUBCSA-N 0.62 unknown
+CTRP.87 CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)N(C)C unknown
+CTRP.123 C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NC(=O)c3cc(C)nn3C)cccc2C1=O unknown
+CTRP.60 COc1ccc(NC(=O)Nc2ccc3O[C@@H](CN(C)Cc4ccc5OCOc5c4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1 CHEMBL3183436 NGRSXEMLDRQNMH-LPBFERMMSA-N 0.34 unknown
+CTRP.99 CNC[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO unknown
+CTRP.119 C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2c(NC(=O)c3ccncc3)cccc2C1=O CHEMBL2144128 UCPVSNSDYZNCRX-KERYWQKISA-N 0.29 unknown
+CTRP.113 COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO CHEMBL3560246 FXIXTIXYCSOXIT-IKBQMQIHSA-N 0.23 unknown
+CTRP.67 C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O CHEMBL3188903 DNKUYHDHYPGMDW-JVAFGIKQSA-N 0.44 unknown
+CTRP.61 C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O CHEMBL1873901 PZASEUVCJBPSCE-OUDXUNEISA-N 0.43 unknown
+CTRP.108 C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc2ccccc2N)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O CHEMBL2361430 XHCFGJIATIGRMD-WTBTXGFSSA-N 0.14 unknown
+CTRP.96 CNC[C@@H]1Oc2ccc(NS(C)(=O)=O)cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO unknown
+CTRP.93 CNC[C@@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO unknown
+CTRP.74 CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C(=O)Cc2c1 unknown
+CTRP.85 C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC1=O unknown
+CTRP.89 CNC[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@@H](C)CO)N(C)C unknown
+CTRP.107 C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(NC(=O)NC3CCCCC3)cc2CC1=O CHEMBL3561771 ICEMUJZXENLAMO-FXZPAHAQSA-N 0.28 unknown
+CTRP.83 C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCCOc3c2)OCc2cn(CCCC1=O)nn2 unknown
+CTRP.95 C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O unknown
+CTRP.502 COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1 CHEMBL124660 UXXQOJXBIDBUAC-UHFFFAOYSA-N 0.34 PLK1,PLK3,PRKCE,CLK3,CAMK4 FLT3;KIT FLT3;KIT unknown
+CTRP.242 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 ESR1;GPER1 ESR1;GPER1 PC00169,PC00021,PC00171,PC00197 PC00218,PC00197,PC00171,PC00197 transcription factor,receptor,nucleic acid binding,receptor multiple
+CTRP.146 CO[C@H]1\C=C\C=C(C)\C[C@@H](C)[C@H](O)[C@H](C)\C=C(C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@H]1C[C@@H](O)[C@H](C)[C@H](O1)C(C)C CHEMBL1531390 DPMRXCGDQWBYHC-VTSYTCEPSA-N 0.33 ATP6V0A1 ATP6V0A1 PC00002,PC00121 PC00227,PC00121 transporter,hydrolase multiple
+CTRP.278 ONC(=O)c1ccncc1 CHEMBL454652 HZNTVAYNXKPCFK-UHFFFAOYSA-N 0.43 HDAC6 HDAC6 unknown
+CTRP.263 CN(C)CCCNc1c2ccccc2n(C)c2nc(=O)n(C)c(=O)c12 CHEMBL1358065 LNRUPMPQQGPSQT-UHFFFAOYSA-N 0.56 MDM2 MDM2 PC00077 PC00171 nucleic acid binding nucleic acid binding
+CTRP.352 CCC(=O)OCN1C(=O)C=CC1=O CHEMBL1374426 YXEWPGYLMHXLPS-UHFFFAOYSA-N 0.45 WRN WRN WRN PC00011 PC00171 nucleic acid binding nucleic acid binding
+CTRP.355 O[As](O)(=O)c1ccc(Cc2ccc(cc2)[As](O)(O)=O)cc1 CHEMBL1091971 LONYFCOVHHQLGM-UHFFFAOYSA-N TASP1 TASP1 PC00190 PC00121 hydrolase hydrolase
+CTRP.405 COC[C@]1(CO)[N@@]2CC[C@@H](CC2)C1=O CHEMBL3186011 BGBNULCRKBVAKL-UHFFFAOYSA-N 0.68 TP53 TP53 PC00253 PC00218 transcription factor transcription factor
+CTRP.276 CN1C2N(CCc3c2[nH]c2ccccc32)C(=O)c2ccccc12 CHEMBL463165 TXDUTHBFYKGSAH-SFHVURJKSA-N 0.69 unknown
+CTRP.522 COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1 CHEMBL1231795 QOECJCJVIMVJGX-UHFFFAOYSA-N 0.4 EHMT1 EHMT1;EHMT2 EHMT1;EHMT2 unknown
+CTRP.203 CC(C)(O)\C=C\C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(CC(=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C unknown
+CTRP.104 COc1ccccc1-c1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)NCc1ccncc1 unknown
+CTRP.75 CN(C)CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2ccc(F)cc2)O[C@H]1CO unknown
+CTRP.147 CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1 CHEMBL215152 QYZOGCMHVIGURT-UHFFFAOYSA-N 0.2 AURKB,AURKA,KIT,AURKC,AXL AURKB AURKB PC00167 PC00220 transferase transferase
+CTRP.310 Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1 CHEMBL223360 MPVGZUGXCQEXTM-UHFFFAOYSA-N 0.41 MERTK,MET,STK4,STK3,MUSK FLT1;FLT3;KDR FLT1;FLT3;KDR unknown
+CTRP.12 C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O CHEMBL521880 JNAHVYVRKWKWKQ-UHFFFAOYSA-N 0.74 PARP1 PARP1 unknown
+CTRP.23 CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1 CHEMBL217092 OUKYUETWWIPKQR-UHFFFAOYSA-N 0.45 SRC,YES1,LCK,ABL1,KIT SRC,YES1,LCK,ABL1,KIT unknown
+CTRP.45 CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 CHEMBL2347958 ULXXDDBFHOBEHA-QDLOVBKTSA-N 0.46 unknown
+CTRP.188 COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1 CHEMBL491473 XXJWYDDUDKYVKI-UHFFFAOYSA-N 0.37 IRAK3,AURKB,PIK3CA,DMPK,ABL1 FLT1;FLT4;KDR FLT1;FLT4;KDR unknown
+CTRP.184 Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl CHEMBL31965 OMZCMEYTWSXEPZ-UHFFFAOYSA-N 0.34 TGFBR2,YES1,EGFR,ERBB2,ERBB4 EGFR;ERBB2 EGFR;ERBB2 unknown
+CTRP.385 COC1=CC(=N\C\1=C/c1[nH]c(C)cc1C)c1cc2ccccc2[nH]1 CHEMBL2138448 RFTSSZJZXOSICM-UHFFFAOYSA-N 0.73 BCL2;BCL2L1;MCL1 BCL2;BCL2L1;MCL1 PC00207 PC00207 signaling molecule signaling molecule
+CTRP.340 CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nc(cs3)-c3cccnc3)c2)CC1 CHEMBL1908391 WJEOLQLKVOPQFV-UHFFFAOYSA-N 0.36 ABL1,FLT4,MET,CDC42BPG,TNNI3K KIT;PDGFRA;PDGFRB KIT;PDGFRA;PDGFRB unknown
+CTRP.543 FC(F)c1nc2ccccc2n1-c1nc(nc(n1)N1CCOCC1)N1CCOCC1 CHEMBL586702 HGVNLRPZOWWDKD-UHFFFAOYSA-N 0.64 PIK3CA,PIK3CD,PIK3C2B,PIK3C2A,MTOR PIK3CB;PIK3CD;PIK3CG PIK3CB;PIK3CD;PIK3CG PC00137 PC00220 transferase transferase
+CTRP.160 C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C CHEMBL2135161 WCWUXEGQKLTGDX-UHFFFAOYSA-N 0.56 FLT1;KDR FLT1;KDR unknown
+CTRP.245 OCCn1cc(c(n1)-c1ccncc1)-c1ccc2c(CC\C2=N/O)c1 CHEMBL2139930 DEZZLWQELQORIU-UHFFFAOYSA-N 0.57 BRAF BRAF unknown
+CTRP.492 COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1 CHEMBL509032 QQWUGDVOUVUTOY-UHFFFAOYSA-N 0.34 AURKC,CAMK2D,CSNK2A2,ERBB3,FES ALK ALK unknown
+CTRP.455 CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 CHEMBL296468 OUSFTKFNBAZUKL-UHFFFAOYSA-N 0.77 MAP2K4,CAMK2D,PDGFRA,PDGFRB,CSNK1G1 CDK16;CDK17;CDK2;CDK7;CDK9;CDKL5 CDK16;CDK17;CDK2;CDK7;CDK9;CDKL5 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+CTRP.404 CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F CHEMBL1230020 YZDJQTHVDDOVHR-UHFFFAOYSA-N 0.6 DMPK,PIK3CA,LRRK2,RET,FLT3 BRAF BRAF unknown
+CTRP.495 CC(Nc1ccccc1)c1cc(C)cn2c1nc(cc2=O)N1CCOCC1 CHEMBL1972466 CPRAGQJXBLMUEL-UHFFFAOYSA-N 0.77 PIK3CB,PIK3CA,PIK3CG,PIK3CD PIK3CB PIK3CB PC00137 PC00220 transferase transferase
+CTRP.295 COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOCC1 CHEMBL2131736 RFSMUFRPPYDYRD-UHFFFAOYSA-N 0.61 MTOR MTOR PC00167,PC00172,PC00171 PC00220,PC00220,PC00171 transferase,transferase,nucleic acid binding multiple
+CTRP.493 Nc1nc(N)c2nc(-c3cccc(O)c3)c(nc2n1)-c1cccc(O)c1 CHEMBL230011 UJIAQDJKSXQLIT-UHFFFAOYSA-N 0.43 PIP5K1A,BMPR1B,BMPR2,CDK3,CDK8 PIK3CD;PIK3CG PIK3CD;PIK3CG PC00137 PC00220 transferase transferase
+CTRP.250 O=C1NC(=O)\C(S1)=C\c1ccc2nccc(-c3ccncc3)c2c1 CHEMBL3544966 QDITZBLZQQZVEE-YBEGLDIGSA-N 0.73 MTOR;PIK3CA;PIK3CB;PIK3CD;PIK3CG MTOR;PIK3CA;PIK3CB;PIK3CD;PIK3CG PC00167,PC00172,PC00137,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+CTRP.463 CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc2NC(=O)\C(=C/c3[nH]c(C)c(C(=O)N4CCN(C)CC4)c3C)c2c1 CHEMBL261641 FPYJSJDOHRDAMT-KQWNVCNZSA-N 0.45 PTK2B,ZAP70,MET MET MET unknown
+CTRP.126 COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1 CHEMBL2170177 AJRGHIGYPXNABY-UHFFFAOYSA-N 0.57 HDAC6,HDAC1,HDAC8,HDAC3,HDAC4 HDAC8 HDAC8 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.304 COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)N1CCC(CC1)N1CCN(C)CC1 CHEMBL2012582 IWMCPJZTADUIFX-UHFFFAOYSA-N 0.49 LRRK2 DCLK1;LRRK2 DCLK1;LRRK2 unknown
+CTRP.140 CC(=O)NC[C@@H]1C[C@H](CN1)NS(=O)(=O)c1cccc2cncc(C)c12 CHEMBL2203525 KAAADIFKRHNJHA-LSDHHAIUSA-N 0.73 STK33 STK33 STK33 unknown
+CTRP.225 NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 CHEMBL2312289 FUZYTVDVLBBXDL-SECBINFHSA-N 0.8 SIRT1 SIRT1 SIRT1 PC00087,PC00077 PC00121,PC00171 hydrolase,nucleic acid binding multiple
+CTRP.223 O=S(=O)(N1CCCc2ccccc12)c1ccc(cc1)-c1cnc(o1)C1CC1 CHEMBL2062550 PRXMGFKGGVZBTL-UHFFFAOYSA-N 0.67 unknown
+CTRP.350 CCOC(=O)c1c(NC(=O)c2ccc(s2)[N+]([O-])=O)sc2c1CC(C)(C)NC2(C)C unknown
+CTRP.3 COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](N1C(=O)CCl)c1ccc(cc1)C(=O)OC CHEMBL3182405 TXJZRSRTYPUYRW-GHTZIAJQSA-N 0.5 GPX4 GPX4 PC00180 PC00176 oxidoreductase oxidoreductase
+CTRP.178 CN(C)CCNC(=O)c1cc2CSc3ccc(Cl)cc3-c2s1 unknown
+CTRP.447 CN(C)CCCNc1nc(CN2CCN(CC2)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)nc2ccccc12 CHEMBL2180126 NCAJLQDPTZBGJV-UHFFFAOYSA-N 0.23 TP53 TP53 PC00253 PC00218 transcription factor transcription factor
+CTRP.490 CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(nc12)-c1csc2ccccc12 AHR AHR PC00197,PC00055 PC00218,PC00197 transcription factor,receptor multiple
+CTRP.237 CCOc1ccccc1-c1cc(=O)[nH]c2cc3OCOc3cc12 unknown
+CTRP.326 Cc1onc(C(=O)N2CCN(CC2)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1[N+]([O-])=O CHEMBL1951048 VIBHJPDPEVVDTB-UHFFFAOYSA-N 0.39 unknown
+CTRP.212 C[As](C)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O CHEMBL3247378 JGDXFQORBMPJGR-YUMQZZPRSA-N unknown
+CTRP.407 CCC(C)SSc1ncc[nH]1 CHEMBL406050 BPBPYQWMFCTCNG-UHFFFAOYSA-N 0.74 TXN,TXNRD1 TXN TXN unknown
+CTRP.244 CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1 CHEMBL471728 KVQOGDQTWWCZFX-UHFFFAOYSA-N 0.55 GLI1 GLI1 unknown
+CTRP.402 COc1cc(\C=C\C(=O)N2CCC=CC2=O)cc(OC)c1OCCN(C)CCOc1c(OC)cc(\C=C\C(=O)N2CCC=CC2=O)cc1OC unknown
+CTRP.497 CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(cc2)S(=O)(=O)c2ccccc2C(C)(C)C)c(O)c(O)c1O CHEMBL217354 PQAPVTKIEGUPRN-UHFFFAOYSA-N 0.18 MCL1,BCL2,BCL2L1 BCL2;BCL2L1 BCL2;BCL2L1 PC00207 PC00207 signaling molecule signaling molecule
+CTRP.29 COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C CHEMBL3693562 KVLFRAWTRWDEDF-DLBZAZTESA-N 0.61 MTOR MTOR PC00167,PC00172,PC00171 PC00220,PC00220,PC00171 transferase,transferase,nucleic acid binding multiple
+CTRP.173 Fc1ccccc1-c1cc(=O)c2cc3OCOc3cc2[nH]1 CHEMBL280099 ZMYDAPJHGNEFGQ-UHFFFAOYSA-N 0.75 unknown
+CTRP.430 OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3CCCc3c2)nc2n(Cc3ccc(cc3)-c3ccccc3)cnc12 CHEMBL2130707 DOKZLKDGUQWMSX-UHFFFAOYSA-N 0.19 ARFGAP1 ARFGAP1 unknown
+CTRP.327 Clc1cc(Cl)c(OCC(=O)N\N=C\c2ccc[nH]2)c(Cl)c1 CHEMBL2086638 NVEDPFICKAIHKD-NGYBGAFCSA-N 0.64 unknown
+CTRP.465 CC(C(=O)Nc1cccc(c1)\N=C\c1c(O)ccc2ccccc12)c1ccccc1 CHEMBL597845 HQSSEGBEYORUBY-WPWMEQJKSA-N 0.41 SIRT1,SIRT2 SIRT1;SIRT2 SIRT1;SIRT2 PC00087,PC00077 PC00121,PC00171 hydrolase,nucleic acid binding multiple
+CTRP.243 CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](CC(C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O CHEMBL2311072 UVBUBMSSQKOIBE-CPRNOWDYSA-N 0.04 CERS1;CERS2;CERS3;CERS4;CERS5;CERS6 CERS1;CERS2;CERS3;CERS4;CERS5;CERS6 unknown
+CTRP.282 Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n-21)c1ccc(Cl)cc1 CHEMBL3220211 DNVXATUJJDPFDM-QGZVFWFLSA-N 0.49 BRDT BRDT unknown
+CTRP.105 ONC(=O)c1cccc(c1)C(=O)Nc1ccccc1 CHEMBL2381520 NXHPVXNYPQJIOB-UHFFFAOYSA-N 0.58 HDAC6;HDAC8 HDAC6;HDAC8 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.124 CC(=O)N[C@H]1C[C@H](C1)C(=O)Nc1cc(ccc1N)-c1ccc(F)cc1 HDAC1 HDAC1 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.50 Cc1cnc2c(NCCN)nc3ccc(C)cc3n12 CHEMBL249697 PSPFQEBFYXJZEV-UHFFFAOYSA-N 0.75 IKBKB,CLK1,NTRK3,MAPK12,MERTK IKBKB IKBKB PC00167 PC00220 transferase transferase
+CTRP.163 COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(s3)C#N)c2cc1OC CHEMBL373751 LDTAHRLHGHFHKP-UHFFFAOYSA-N 0.4 IKBKE,IKBKB,PLK1,CHUK,TBK1 IKBKE IKBKE PC00167 PC00220 transferase transferase
+CTRP.440 Cc1ccc(cc1)C(=O)NCCCCCC(=O)Nc1ccc(F)cc1N HDAC3 HDAC3 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.379 COC(=O)c1ccc2c(NC(=O)\C2=C(/Nc2ccc(cc2)N(C)C(=O)CN2CCN(C)CC2)c2ccccc2)c1 CHEMBL2136735 XZXHXSATPCNXJR-UHFFFAOYSA-N 0.35 FGFR1;FGFR2;FGFR3;FLT1;FLT3;KDR;PDGFRA;PDGFRB FGFR1;FGFR2;FGFR3;FLT1;FLT3;KDR;PDGFRA;PDGFRB unknown
+CTRP.201 C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl CHEMBL1825141 KTEIFNKAUNYNJU-LBPRGKRZSA-N 0.53 MET ALK;MET ALK;MET unknown
+CTRP.241 COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1 CHEMBL1230609 CXQHYVUVSFXTMY-UHFFFAOYSA-N 0.15 MET,FLT3,KDR,MST1R,FLT1 KDR;MET KDR;MET unknown
+CTRP.439 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1 CHEMBL1946170 FNHKPVJBJVTLMP-UHFFFAOYSA-N 0.41 EPHX2,BRAF BRAF;KDR;KIT;RET BRAF;KDR;KIT;RET unknown
+CTRP.538 CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Sc3cccc(NC(=O)C=C)c3)n2)cc1 CHEMBL1643989 KIISCIGBPUVZBF-UHFFFAOYSA-N 0.37 EGFR EGFR unknown
+CTRP.384 FC(F)(F)Oc1ccc(NC(=O)c2sccc2NCc2ccnc3ccccc23)cc1 CHEMBL1614710 FGTCROZDHDSNIO-UHFFFAOYSA-N 0.38 CYP3A4,KDR,RAF1,KIT,LCK KDR;KIT KDR;KIT unknown
+CTRP.314 Cn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1 CHEMBL254760 UFICVEHDQUKCEA-UHFFFAOYSA-N 0.28 MET,KDR FLT1;FLT3;KDR;MET FLT1;FLT3;KDR;MET unknown
+CTRP.308 COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O CHEMBL1289601 WOSKHXYHFSIKNG-UHFFFAOYSA-N 0.55 RET,KDR,FLT4 FLT1;FLT3;KDR;KIT;PDGFRA;PDGFRB FLT1;FLT3;KDR;KIT;PDGFRA;PDGFRB unknown
+CTRP.540 COc1ccc(cc1)C(=O)CC1(O)C(=O)Nc2c1c(Cl)ccc2Cl CHEMBL2011500 HLXSCTYHLQHQDJ-UHFFFAOYSA-N 0.81 ETV1,ERG DHX9;ERG;ETV1 DHX9;ERG;ETV1 PC00207,PC00171,PC00246,PC00032 PC00171,PC00171,PC00218,PC00207 nucleic acid binding,nucleic acid binding,transcription factor,signaling molecule multiple
+CTRP.165 O=C(CCCCCCCn1cc(nn1)-c1cccnc1)Nc1ccccc1-c1ccccc1 CHEMBL584300 VRGPAIVGYBPUKK-UHFFFAOYSA-N 0.25 NAMPT NAMPT PC00083 PC00207 signaling molecule signaling molecule
+CTRP.294 CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)CC1 CHEMBL1086377 AATCBLYHOUOCTO-UHFFFAOYSA-N 0.29 PRKDC,CYP3A4,KCNH2,PIK3CD,PIK3CG PRKDC PRKDC PC00167,PC00172,PC00171 PC00220,PC00220,PC00171 transferase,transferase,nucleic acid binding multiple
+CTRP.363 O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O CHEMBL367376 LZAZURSABQIKGB-UHFFFAOYSA-N 0.4 RHOA RHOA PC00208 PC00095 enzyme modulator enzyme modulator
+CTRP.333 CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O CHEMBL2141296 MXAYKZJJDUDWDS-LBPRGKRZSA-N PSMB1,PSMB5,PSMB2 PSMB5 PSMB5 PC00190 PC00121 hydrolase hydrolase
+CTRP.268 CC(C)(C)OC(=O)Nc1ccc(cc1)-c1cc(no1)C(=O)NCCCCCCC(=O)NO CHEMBL511749 WWGBHDIHIVGYLZ-UHFFFAOYSA-N 0.25 HDAC1,HDAC2,HDAC3,HDAC8,HDAC6 HDAC6 HDAC6 unknown
+CTRP.307 CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 CHEMBL554 BCFGMOOMADDAQU-UHFFFAOYSA-N 0.18 CAMK2D,AURKA,PDGFRA,PDGFRB,CSNK1G1 EGFR;ERBB2 EGFR;ERBB2 unknown
+CTRP.86 CC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(F)cc1N HDAC3 HDAC3 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.521 COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCOCCN(C)C)N1CCCN(C)CC1 CHEMBL1214066 AULLUGALUBVBDD-UHFFFAOYSA-N 0.45 EHMT1,SETD8,SETD7 EHMT2 EHMT2 unknown
+CTRP.449 Cn1cc(cn1)-c1ccc2nnc(Sc3ccc4ncccc4c3)n2n1 CHEMBL1236107 BCZUAADEACICHN-UHFFFAOYSA-N 0.49 SRPK3,NEK6,EIF2AK1,RPS6KA6,LATS2 MET MET unknown
+CTRP.229 C[C@H]1CN(C[C@@H](C)O1)c1ccc(NC(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2C)cn1 CHEMBL2141738 VZZJRYRQSPEMTK-UHFFFAOYSA-N 0.49 unknown
+CTRP.31 COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O CHEMBL483158 ZLHFILGSQDJULK-UHFFFAOYSA-N 0.33 AURKA,AURKB,GABRA1,LCK AURKA;AURKB AURKA;AURKB PC00167 PC00220 transferase transferase
+CTRP.27 C[C@@H](Nc1ccccc1C(O)=O)c1cc(C)cn2c1nc(cc2=O)N1CCOCC1 CHEMBL3979323 IRTDIKMSKMREGO-HNNXBMFYSA-N 0.67 PIK3CB;PIK3CD PIK3CB;PIK3CD PC00137 PC00220 transferase transferase
+CTRP.442 N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 CHEMBL2002099 HFNKQEVNSGCOJV-UHFFFAOYSA-N 0.8 JAK1;JAK2 JAK1;JAK2 unknown
+CTRP.156 C[C@@H](O)[C@@H](NC(=O)[C@H](C)[C@@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@@H](N)C(N)=O)C(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCC[S+](C)C CHEMBL3306293 OYVAGSVQBOHSSS-CVBFKGTKSA-O unknown
+CTRP.246 CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1 CHEMBL521851 LHNIIDJUOCFXAP-UHFFFAOYSA-N 0.43 ANKK1,EPHA5,MYLK3,PKMYT1,GRK4 PIK3CA;PIK3CB;PIK3CD;PIK3CG PIK3CA;PIK3CB;PIK3CD;PIK3CG PC00137 PC00220 transferase transferase
+CTRP.445 Cc1cccc(n1)-c1[nH]c(nc1-c1ccc2nccnc2c1)C(C)(C)C CHEMBL401570 DKPQHFZUICCZHF-UHFFFAOYSA-N 0.57 TGFBR1 TGFBR1 TGFBR1 PC00205,PC00035 PC00220,PC00197 transferase,receptor multiple
+CTRP.399 CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C CHEMBL1230607 HUXYBQXJVXOMKX-UHFFFAOYSA-N 0.86 CCNH,ALK,CCNB1,CCNA2,CCNE1 CDK1;CDK2;CDK4;CDK5;CDK7;CDK9 CDK1;CDK2;CDK4;CDK5;CDK7;CDK9 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+CTRP.432 CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1 CHEMBL576982 CVWXJKQAOSCOAB-UHFFFAOYSA-N 0.26 PTK2B,SIK1,STK32C,ANKK1,EPHA5 FLT3 FLT3 unknown
+CTRP.239 CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 CHEMBL1198765 WGZUNRNJZJIWIR-UHFFFAOYSA-N 0.33 S1PR1 S1PR1 PC00021 PC00197 receptor receptor
+CTRP.416 CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1 CHEMBL477772 CUIHSIWYWATEQL-UHFFFAOYSA-N 0.49 FLT3,EGFR,ABL1,BRSK1,CAMKK2 FLT1;FLT3;KDR;KIT;PDGFRB FLT1;FLT3;KDR;KIT;PDGFRB unknown
+CTRP.537 COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1 CHEMBL1229592 ITTRLTNMFYIYPA-UHFFFAOYSA-N 0.44 EGFR,ERBB4,JAK3 EGFR EGFR unknown
+CTRP.78 CN(C)CC1CN(C1)C(=O)Nc1cc(ccc1N)-c1ccc(F)cc1 HDAC1 HDAC1 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+CTRP.116 COc1ccc(cc1)S(=O)(=O)N(C(=O)C)c2ccccc2C=Cc3cc[n+]([O-])cc3 PLK1 PLK1 unknown
+CTRP.403 CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F CHEMBL1229517 GPXBXXGIAQBQNI-UHFFFAOYSA-N 0.33 CHRM1,CHRM3,EGFR,BRAF,RAF1 BRAF BRAF unknown
+CTRP.102 Cc1n[nH]c2NC3=C([C@@H](c12)c1ccccc1)C(=O)CC(C)(C)C3 unknown
+CTRP.254 C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(CN3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F CHEMBL2144434 ZHJGWYRLJUCMRT-UHFFFAOYSA-N 0.35 PLK1 PLK1 unknown
+CTRP.541 CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCNC(C)=O)C(=O)N[C@]1(C)CCC\C=C/CCC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O unknown
+CTRP.77 CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCNC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@]1(C)CCC\C=C/CCC[C@@](C)(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O unknown
+CTRP.109 CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)CCNC(=O)C)C(=O)NC1(C)CCCC=CCCCC(C)(NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CC(C)C)NC1=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(Cc3c[nH]cn3)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N NOTCH1 NOTCH1 unknown
+CTRP.84 Cc1c(oc2ccc3ccccc3c12)[N+]([O-])=O CHEMBL6980 CVUUOLKFENQCEZ-UHFFFAOYSA-N 0.47 HNF4A HNF4A HNF4A PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.462 CC(C)(C)c1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)Nc1cccnc1 CHEMBL3105156 NGQPRVWTFNBUHA-UHFFFAOYSA-N 0.62 NAMPT NAMPT NAMPT PC00083 PC00207 signaling molecule signaling molecule
+CTRP.332 OC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O CHEMBL3187695 LNENLABLFGGAFF-LZBANZJXSA-N 0.73 KEAP1;NFE2L2 KEAP1;NFE2L2 PC00165,PC00121,PC00218,PC00171 PC00085,PC00121,PC00218,PC00171 cytoskeletal protein,hydrolase,transcription factor,nucleic acid binding multiple
+CTRP.488 Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1 CHEMBL2391504 AWIVHRPYFSSVOG-UHFFFAOYSA-N 0.79 USP10;USP13 USP10;USP13 PC00081 PC00121 hydrolase hydrolase
+CTRP.524 FC(F)(F)c1ccc(Nc2nccc(n2)-c2cccc(Cl)c2)cc1 AHR AHR PC00197,PC00055 PC00218,PC00197 transcription factor,receptor multiple
+CTRP.53 CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H](C(O)[C@H]1O)n1cnc2c(N)ncnc12 CHEMBL2171169 MTLMDZJUGDUTCP-PTGPVQHPSA-N 0.26 DOT1L,CARM1,SUV39H1 DOT1L DOT1L PC00155 PC00220 transferase transferase
+CTRP.331 COc1ccccc1[C@H]1c2c(NC3=C1C(=O)CC(C)(C)C3)n[nH]c2C(F)(F)F CHEMBL3673985 YWMJEKUKEKXNSA-UHFFFAOYSA-N 0.78 GSK3B GSK3B PC00167 PC00220 transferase transferase
+CTRP.509 CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C unknown
+CTRP.91 CC(C)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O CHEMBL3109494 XDKJWJXCXRUBMR-ZOYWYXQUSA-N 0.24 unknown
+CTRP.396 Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 CHEMBL3348835 NPUXORBZRBIOMQ-VWLOTQADSA-N 0.5 SPHK1 SPHK1 unknown
+CTRP.397 CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)c1 CHEMBL514554 HESLKTSGTIBHJU-UHFFFAOYSA-N 0.48 PTK2,PTK2B,CDK1,GSK3B PTK2 PTK2 unknown
+CTRP.189 COc1ccc(\C=C\C(=O)c2c(-c3ccccc3)c3ccccc3[nH]c2=O)cc1 ACER1;ACER2;ACER3;ASAH1;ASAH2;ASAH2B ACER1;ACER2;ACER3;ASAH1;ASAH2;ASAH2B PC00081 PC00121 hydrolase hydrolase
+CTRP.238 CCOC(=O)NC(=O)C(=C\c1ccc(Cl)c(Cl)c1)\C#N PICK1 PICK1 PC00022 PC00095 enzyme modulator enzyme modulator
+CTRP.6 CN(C)c1ccc(cc1Br)C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 CHEMBL2133369 NVFRRJQWRZFDLM-UHFFFAOYSA-N 0.43 GLS GLS PC00121 PC00121 hydrolase hydrolase
+CTRP.253 CC(C)(C)OC(=O)CN(Cc1ccc(s1)[N+]([O-])=O)Cc1ccc(Cl)cc1 CHEMBL1961795 WYSLOKHVFKLWOU-UHFFFAOYSA-N 0.39 NR1H3,NR1D1 NR1D1 NR1D1 PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.232 OC(=O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1 CHEMBL2216791 NWSIRTXVYBEURF-UHFFFAOYSA-N 0.56 CPT1A CPT1A PC00038,PC00042 PC00220,PC00220 transferase,transferase multiple
+CTRP.262 Cc1c(cc(-c2ccccc2)n1CCCN1CCOCC1)C(=O)Nc1cccc(c1)C(F)(F)F CHEMBL2133556 NCZYSQOTAYFTNM-UHFFFAOYSA-N 0.5 TRPV4 TRPV4 PC00133 PC00227 transporter transporter
+CTRP.267 CC1CC(C)CN(C1)c1cc(Nc2ccccc2C(O)=O)c2C(=O)c3ccccc3-c3onc1c23 CHEMBL3621951 HQQHYDSAYJUPSU-HOTGVXAUSA-N 0.34 PLAUR PLAUR unknown
+CTRP.291 CCOC(=O)c1c(C(=CN)C#N)c2ccc(Cl)c(Cl)c2n1C CHEMBL3185999 CXJCGSPAPOTTSF-UHFFFAOYSA-N 0.69 CLK1;CLK4 CLK1;CLK4 unknown
+CTRP.309 CCC(\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C\C=C\C(C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O CHEMBL3348955 YACHGFWEQXFSBS-GATJCGDRSA-N 0.13 XPO1 XPO1 PC00197 PC00197 receptor receptor
+CTRP.20 COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2n(C)c(=O)n(C3CCCC3)c2n1 CHEMBL2140523 YUKWVHPTFRQHMF-UHFFFAOYSA-N 0.61 TTK,AURKA,CCNA2 TTK TTK PC00167 PC00220 transferase transferase
+CTRP.526 O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1 PLD1;PLD2 PLD1;PLD2 unknown
+CTRP.132 CN(CCc1cc(Br)c(OCCCNc2ncnc3n(C)cnc23)c(Br)c1)C(=O)c1ccc(C)cc1 unknown
+CTRP.531 CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(cn2)-c2cccc(F)c2)C1 CHEMBL2135971 ZBGXUVOIWDMMJE-UHFFFAOYSA-N 0.55 F2R F2R unknown
+CTRP.191 CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)\C=C\c1ccc(cc1)C(O)=O CHEMBL285480 FOUVTBKPJRMLPE-FMIVXFBMSA-N 0.54 RARA;RARB;RARG RARA;RARB;RARG PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.121 CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@](C)(CCCCCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O CHEMBL3347606 DFSDBFJUWANYES-RLUWCVMFSA-N MDM2;MDM4 MDM2;MDM4 PC00077 PC00171 nucleic acid binding nucleic acid binding
+CTRP.134 CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O CHEMBL3884841 OPAHMANWVUMWAW-BRUCPKIESA-N unknown
+CTRP.57 Fc1cccc(c1)N(C(C(=O)NC1CCCCC1)c1ccccc1Cl)C(=O)Cc1cccs1 IDH1 IDH1 unknown
+CTRP.372 Fc1ccc(cc1)-c1n[nH]cc1C=C1SC(=N)N(C1=O)c1nccs1 CHEMBL514242 SMJGLNVGTJLIRV-KBEFMPHXSA-N 0.69 unknown
+CTRP.408 CCOC(=O)c1ccc(cc1)N1NC(=O)C(=Cc2ccc(o2)[N+]([O-])=O)C1=O CHEMBL2322201 ARGIPZKQJGFSGQ-LCYFTJDESA-N 0.28 UBA1 UBA1 PC00142,PC00219 PC00142,PC00219 ligase,transfer/carrier protein multiple
+CTRP.265 COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C CHEMBL2181820 VUVUVNZRUGEAHB-ZDUSSCGKSA-N 0.47 BRD3,BRD4 BRD2;BRD3;BRD4 BRD2;BRD3;BRD4 unknown
+CTRP.311 Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1 CHEMBL339133 JUJPKFNFCWJBCX-UHFFFAOYSA-N 0.77 MGMT MGMT MGMT unknown
+CTRP.393 C[C@@]1(CO)CN(C[C@]1(C)CO)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 CHEMBL2135235 JUOWWGNRWRLBSV-UHFFFAOYSA-N 0.24 IKBKB IKBKB PC00167 PC00220 transferase transferase
+CTRP.288 CC(C)c1ccccc1OC(=O)NCCc1ccc2ccccc2c1 NCEH1 NCEH1 PC00143,PC00203 PC00121,PC00121 hydrolase,hydrolase multiple
+CTRP.48 CC1(C)CC=C(c2cnc3ccccc3c2)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O CHEMBL2385269 WGLMBRZXZDAQHP-UHFFFAOYSA-N 0.38 RARA;RARB;RARG RARA;RARB;RARG PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.66 CCOc1ccccc1N\N=C1C(=O)N(N=C\1C)c1nc(cs1)-c1ccccc1 CHEMBL3417395 KOCVKGYKBLJEPK-LYBHJNIJSA-N 0.62 BAX,BCL2,BCL2L1 BAX BAX PC00207 PC00207 signaling molecule signaling molecule
+CTRP.94 Cc1cs\c(=N/C2CCCCC2)n1\N=C\c1ccc(O)c(O)c1O CHEMBL3265288 RGGFUBMUOVFZEF-LDRVEFRDSA-N 0.59 MCL1,BCL2L1 MCL1 MCL1 PC00207 PC00207 signaling molecule signaling molecule
+CTRP.446 CC(C)[C@H](N(CCCN)C(=O)c1ccc(C)cc1)c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1 CHEMBL2325429 PGXYIBJJCLWJST-MUUNZHRXSA-N 0.27 KIF11,KCNH2 KIF11 KIF11 PC00156 PC00085 cytoskeletal protein cytoskeletal protein
+CTRP.255 CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 CHEMBL2153435 AAAQFGUYHFJNHI-GOSISDBHSA-N 0.68 BRD2;BRD3;BRD4 BRD2;BRD3;BRD4 unknown
+CTRP.453 O=C1c2ccccc2-c2nc3nonc3nc12 CHEMBL3589013 SFSSAKVWCKFRHE-UHFFFAOYSA-N 0.45 CTNNB1 CUL1;SKP1 CUL1;SKP1 PC00234 PC00142 ligase ligase
+CTRP.359 Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@H]1C[C@H](CN2CCCC2)C1 CHEMBL1988370 LSFLAQVDISHMNB-UHFFFAOYSA-N 0.41 IGF1R IGF1R unknown
+CTRP.196 Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F CHEMBL3142980 WDDPHFBMKLOVOX-DXTOWSMRSA-N 0.65 unknown
+CTRP.539 COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1 CHEMBL3349370 HJSSPYJVWLTYHG-UHFFFAOYSA-N 0.18 MTOR;PIK3CA;PIK3CB;PIK3CD;PIK3CG;PRKDC MTOR;PIK3CA;PIK3CB;PIK3CD;PIK3CG;PRKDC PC00167,PC00172,PC00137,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+CTRP.24 C[C@H](Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c1ncc(F)cn1 CHEMBL2141865 PDOQBOJDRPLBQU-UHFFFAOYSA-N 0.65 JAK1;JAK2 JAK1;JAK2 unknown
+CTRP.328 COc1ccc(CN2c3nnnn3C3C(C2=O)C2(CCCC2)Cc2ccccc32)cc1 BCL2L10 BCL2L10 PC00207 PC00207 signaling molecule signaling molecule
+CTRP.459 CC(=O)Nc1nc(C)c(s1)S(=O)(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F CHEMBL3094388 OZBSSKGBKHOLGA-UHFFFAOYSA-N 0.57 RORC,RORA RORA;RORC RORA;RORC unknown
+CTRP.148 COC(=O)[C@@]12CCC(C)(C)C[C@@H]1[C@@H]1C(=O)C=C3[C@]4(C)C=C(C#N)C(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]1(C)CC2 CHEMBL1984993 WPTTVJLTNAWYAO-UHFFFAOYSA-N 0.39 unknown
+CTRP.226 CCC(O)(CC)\C=C\CC(C)C1=CC[C@@H]2[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](F)C1=C VDR VDR PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.49 CC1(C)CCC(C)(C)c2cc(ccc12)[C@@H](O)C(=O)Nc1ccc(cc1F)C(O)=O RARG RARG PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.240 CC(C)N1C(\C=C\C(O)CC(O)CC(O)=O)C(c2ccccc12)c1ccc(F)cc1 CHEMBL3188232 CRBHVCVVJPUERN-VAWYXSNFSA-N 0.58 HMGCR HMGCR unknown
+CTRP.25 COc1cc(CCc2cc(NC(=O)c3ccc(cc3)N3C[C@H](C)N[C@H](C)C3)n[nH]2)cc(OC)c1 CHEMBL3348846 VRQMAABPASPXMW-HDICACEKSA-N 0.47 FGFR4,FGFR1,FGFR2,KDR,FGFR3 FGFR1;FGFR2;FGFR3 FGFR1;FGFR2;FGFR3 unknown
+CTRP.264 CC(C)C(=O)[C@@]12C(=O)C(CC=C(C)C)C(=O)C(CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O TRPC6 TRPC6 PC00133 PC00227 transporter transporter
+CTRP.358 O=C(Nc1nc2ccc(NC(=O)C34C[C@H]5C[C@H](C[C@H](C5)C3)C4)cc2s1)c1ccccc1 CERK CERK unknown
+CTRP.317 OC(=O)CC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 CHEMBL3392635 XCGJIFAKUZNNOR-UHFFFAOYSA-N 0.65 APH1A;NCSTN;PSEN1;PSENEN APH1A;NCSTN;PSEN1;PSENEN PC00152,PC00060,PC00095,PC00053 PC00121,PC00207,PC00095,PC00060 hydrolase,signaling molecule,enzyme modulator,calcium-binding protein multiple
+CTRP.478 CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@H]1c2ccccc2CCN(C)C1=O CHEMBL520733 PKXWXXPNHIWQHW-RCBQFDQVSA-N 0.71 PSEN1 APH1A;NCSTN;PSEN1;PSENEN APH1A;NCSTN;PSEN1;PSENEN PC00152,PC00060,PC00095,PC00053 PC00121,PC00207,PC00095,PC00060 hydrolase,signaling molecule,enzyme modulator,calcium-binding protein multiple
+CTRP.56 Cc1ccccc1C(N(C(=O)Cc1ccncc1)c1cccc(F)c1)C(=O)NC1CCCCC1 CHEMBL2180739 IMNXDWVLNJJERQ-UHFFFAOYSA-N 0.52 IDH1 IDH1 IDH1 unknown
+CTRP.158 COc1cc(Nc2cc(nc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl CHEMBL3182697 ALUXPRDJABOEAG-UHFFFAOYSA-N 0.38 ABL1;SRC ABL1;SRC unknown
+CTRP.506 CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OC(=O)C(C)(CO)CO CHEMBL1201182 CBPNZQVSJQDFBE-FUXHJELOSA-N MTOR MTOR MTOR PC00167,PC00172,PC00171 PC00220,PC00220,PC00171 transferase,transferase,nucleic acid binding multiple
+CTRP.30 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 CHEMBL3780847 GZOSMCIZMLWJML-MOZXWMAFSA-N 0.69 CYP17A1 CYP17A1 unknown
+CTRP.219 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)C2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C CHEMBL3706531 CIIULBZUEYRYBL-VCVYQWHSSA-N 0.1 unknown
+CTRP.374 COc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O CHEMBL1513356 IXOXBSCIXZEQEQ-UHFFFAOYSA-N 0.51 POLA1 POLA1 unknown
+CTRP.441 COc1cc(OC)c(\C=C\S(=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1 CHEMBL1241855 OWBFCJROIKNMGD-BQYQJAHWSA-N 0.53 PLK1 PIK3CA;PIK3CB;PLK1 PIK3CA;PIK3CB;PLK1 PC00137 PC00220 transferase transferase
+CTRP.18 Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)-c1cn[nH]c1 CHEMBL428462 LZMOSYUFVYJEPY-UHFFFAOYSA-N 0.74 AKT2 AKT1;AKT2;AKT3;RPS6KB2 AKT1;AKT2;AKT3;RPS6KB2 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+CTRP.391 OCC(O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F CHEMBL3182051 XXSSGBYXSKOLAM-UHFFFAOYSA-N 0.24 MAP2K1;MAP2K2 MAP2K1;MAP2K2 unknown
+CTRP.297 C[C@H]1CN(CC(=O)Nc2ccc3Sc4c(Cc3c2)cccc4-c2cc(=O)cc(o2)N2CCOCC2)C[C@@H](C)O1 CHEMBL2140173 SCELLOWTHJGVIC-BGYRXZFFSA-N 0.4 ATM ATM ATM PC00167,PC00172,PC00171 PC00220,PC00220,PC00171 transferase,transferase,nucleic acid binding multiple
+CTRP.46 Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C CHEMBL103667 MVCOAUNKQVWQHZ-UHFFFAOYSA-N 0.31 CSNK2A1,MET,CSK,SRC,DAPK1 CSNK2A1,MET,CSK,SRC,DAPK1 PC00167 PC00220 transferase transferase
+CTRP.298 O=C(N1CCNCC1)c1ccc(cc1)\C=C\c1n[nH]c2ccccc12 CHEMBL3184303 YYLKKYCXAOBSRM-UHFFFAOYSA-N 0.78 AURKA;FLT3 AURKA;FLT3 PC00167 PC00220 transferase transferase
+CTRP.434 Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12 CHEMBL558752 YABJJWZLRMPFSI-UHFFFAOYSA-N 0.25 EIF2AK4,KIT,CSF1R,CDK19,EPHA7 BRAF;KDR BRAF;KDR unknown
+CTRP.481 OC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21 CHEMBL1230165 MUOKSQABCJCOPU-UHFFFAOYSA-N 0.52 CSNK2A1;CSNK2A2 CSNK2A1;CSNK2A2 unknown
+CTRP.64 CCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O unknown
+CTRP.73 CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O unknown
+CTRP.346 O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 CHEMBL1078178 ZVHNDZWQTBEVRY-UHFFFAOYSA-N 0.6 ACVR1,BMPR1A,JAK1,TGFBR1,JAK2 JAK1;JAK2 JAK1;JAK2 unknown
+CTRP.162 CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 CHEMBL2216870 IFSDAJWBUCMOAH-HNNXBMFYSA-N 0.45 PIK3CD,PIK3C2B,PRKDC,PIK3CA,PIK3CG PIK3CD PIK3CD PC00137 PC00220 transferase transferase
+CTRP.305 Cc1cccc(n1)-c1nn2CCCc2c1-c1ccnc2ccc(cc12)C(N)=O CHEMBL2364611 IVRXNBXKWIJUQB-UHFFFAOYSA-N 0.6 TGFBR1 TGFBR1 PC00205,PC00035 PC00220,PC00197 transferase,receptor multiple
+CTRP.536 CCC[C@H](NC(=O)C(=C\c1cccc(Br)n1)\C#N)c1ccccc1 CHEMBL2138527 LIDOPKHSVQTSJY-UHFFFAOYSA-N 0.46 UCHL5;USP14;USP5;USP9X UCHL5;USP14;USP5;USP9X PC00081 PC00121 hydrolase hydrolase
+CTRP.382 COc1cccc2cc([nH]c12)-c1nc([C@H]2CC[C@@H](CC2)C(O)=O)n2ncnc(N)c12 CHEMBL3120215 JROFGZPOBKIAEW-HAQNSBGRSA-N 0.47 MTOR MTOR PC00167,PC00172,PC00171 PC00220,PC00220,PC00171 transferase,transferase,nucleic acid binding multiple
+CTRP.361 Fc1cc(cc(F)c1CN1CCOCC1)-c1cccc2ncc(nc12)-c1cnn(c1)C1CCNCC1 CHEMBL1092926 IBPVXAOOVUAOKJ-UHFFFAOYSA-N 0.45 ABL1,TYK2,JAK3,JAK2,JAK1 JAK2 JAK2 unknown
+CTRP.401 CC(=O)Nc1nc(C)c(s1)-c1ccc(Cl)c(c1)S(=O)(=O)NCCO PIK3CG PIK3CG PC00137 PC00220 transferase transferase
+CTRP.28 NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1 CHEMBL2041933 IAYGCINLNONXHY-LBPRGKRZSA-N 0.67 CHEK1,KCNH2,CHEK2 CHEK1;CHEK2 CHEK1;CHEK2 PC00167 PC00220 transferase transferase
+CTRP.154 CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1cc2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)cc(F)cc2[nH]1 DIABLO;XIAP DIABLO;XIAP PC00191 PC00095 enzyme modulator enzyme modulator
+CTRP.299 O=C(Cc1ccc(cn1)-c1ccc(OCCN2CCOCC2)cc1)NCc1ccccc1 CHEMBL571546 HUNGUWOZPQBXGX-UHFFFAOYSA-N 0.56 SRC SRC SRC unknown
+CTRP.4 OC(=O)\C=C\c1ccc(c(Cl)c1)-c1ccc(O)c(c1)C12C[C@H]3C[C@H](C[C@H](C3)C1)C2 CHEMBL176252 ZUIMAMHUQKPCBR-QHHAFSJGSA-N 0.59 NR0B2 NR0B2 unknown
+CTRP.110 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O unknown
+CTRP.80 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O unknown
+CTRP.292 CC(C)CNc1ccnc(NCc2csc(n2)-c2ccccc2)n1 CHEMBL3186037 DGRJOOOHPBSAHD-UHFFFAOYSA-N 0.67 TACC3 TACC3 unknown
+CTRP.535 CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1 CHEMBL454138 INASOKQDNHHMRE-UHFFFAOYSA-N 0.57 NR1H4 NR1H4 NR1H4 PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.70 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O MCL1 MCL1 PC00207 PC00207 signaling molecule signaling molecule
+CTRP.183 COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC CHEMBL2105717 ONIQOQHATWINJY-UHFFFAOYSA-N 0.31 KIT,KDR,MET,RET,TEK FLT3;KDR;MET;RET FLT3;KDR;MET;RET unknown
+CTRP.135 C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(CN(CCN(C)C)[C@H](C3CCCCC3)c3ccccc3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(CN(CCN(C)C)[C@@H](C3CCCCC3)c3ccccc3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C BCL2 BCL2 PC00207 PC00207 signaling molecule signaling molecule
+CTRP.293 COc1cc(cc(c1)C(F)(F)F)-c1ncn(\C=C/C(=O)OC(C)C)n1 CHEMBL3898452 NLNGWFLRRRYNIL-PLNGDYQASA-N 0.61 XPO1 XPO1 PC00197 PC00197 receptor receptor
+CTRP.422 Brc1ccc(cc1)\C=C1/SC(NS(=O)(=O)c2cccc3ccccc23)=NC1=O CLTA;CLTB;CLTC;CLTCL1 CLTA;CLTB;CLTC;CLTCL1 PC00235 PC00150 membrane traffic protein membrane traffic protein
+CTRP.433 Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N2CCCC2)nn1-c1cc2CCCc3ccccc3-c2nn1 CHEMBL3809489 KXMZDGSRSGHMMK-VWLOTQADSA-N 0.38 AXL AXL unknown
+CTRP.271 Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C CHEMBL3647964 XYFPWWZEPKGCCK-SFHVURJKSA-N 0.47 BTK BTK BTK unknown
+CTRP.487 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc2n1 CHEMBL565612 OAVGBZOFDPFGPJ-UHFFFAOYSA-N 0.48 CYP3A4,PRKCD,PRKCE,PRKCQ,PRKCB PRKCB PRKCB PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+CTRP.7 C[C@H](\N=C(\NC#N)Nc1cccc2ncccc12)c1ccccc1 P2RX7 P2RX7 PC00141 PC00227 transporter transporter
+CTRP.181 NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4cccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O unknown
+CTRP.9 CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 CHEMBL3137309 LQBVNQSMGBZMKD-UHFFFAOYSA-N 0.08 BCL2 BCL2 PC00207 PC00207 signaling molecule signaling molecule
+CTRP.224 CC(C)(C#N)c1ccc(cc1)N1C(=O)OCc2cnc3ccc(cc3c12)-c1cnc2ccccc2c1 CHEMBL3334621 DPLMXAYKJZOTKO-UHFFFAOYSA-N 0.28 ATM,MTOR,ATR,PRKDC ATM;ATR ATM;ATR PC00167,PC00172,PC00171,PC00197 PC00220,PC00220,PC00171,PC00197 transferase,transferase,nucleic acid binding,receptor multiple
+CTRP.339 Oc1ccccc1C(=O)c1[nH]c(Cl)c(Cl)c1-n1c(cc(Cl)c1Cl)C(=O)c1ccccc1O CHEMBL3393648 SUAOKGAOBSNFQV-UHFFFAOYSA-N 0.24 MCL1 MCL1 PC00207 PC00207 signaling molecule signaling molecule
+CTRP.344 COC(=O)\C=C\C(=O)N(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1 CHEMBL3347630 MUJOCHRZXRZONW-FOCLMDBBSA-N 0.11 KDM3A;KDM4A;KDM4B;KDM4C;KDM4D KDM3A;KDM4A;KDM4B;KDM4C;KDM4D PC00244 PC00218 transcription factor transcription factor
+CTRP.145 Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(c1)C(C)(C)C(F)(F)F CHEMBL3348896 STUWGJZDJHPWGZ-GFCCVEGCSA-N 0.75 PIK3CA PIK3CA PC00137 PC00220 transferase transferase
+CTRP.252 Cc1nc2c(cc(cc2n1Cc1cccc(c1C)C(F)(F)F)N1CCOCC1)C(O)=O CHEMBL3188551 XTKLTGBKIDQGQL-UHFFFAOYSA-N 0.67 PIK3CB PIK3CB PIK3CB PC00137 PC00220 transferase transferase
+CTRP.460 CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(SC)s1 NR1D1 NR1D1 PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+CTRP.290 COc1ccc(cc1)-n1c(SCc2nc(no2)-c2ccc(C)cc2)nnc1-c1ccncc1 CHEMBL1552719 KRIKILRRJCIWNB-UHFFFAOYSA-N 0.32 TNKS2,TNKS,CYP2C9,KCNH2,CYP3A4 TNKS2,TNKS,CYP2C9,KCNH2,CYP3A4 PC00177 PC00176 oxidoreductase oxidoreductase
+CTRP.373 COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(s2)[N+]([O-])=O)cc1 CHEMBL3220918 FNPPHVLYVGMZMZ-XBXARRHUSA-N 0.29 unknown
+CTRP.261 Clc1ccc-2c(c1)C(=O)c1nc(C#N)c(nc-21)C#N CHEMBL3407548 IBSONLFSAQBRCU-UHFFFAOYSA-N 0.62 USP7 USP7 USP7 PC00081 PC00121 hydrolase hydrolase
+CTRP.411 CCCCCCCCCC[C@H]1[C@H](CCc2ccc(OC)c(OC)c2)OC1=O CHEMBL1673415 ASVWFAVGLYUDFD-PMACEKPBSA-N 0.31 LYPLA1 LYPLA1 LYPLA1 unknown
+CTRP.289 COc1ccc(cc1)C1(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)CCOCC1 CHEMBL3753077 ZJZWZIXSGNFWQQ-UHFFFAOYSA-N 0.59 TNKS,TNKS2 TNKS TNKS unknown
+CTRP.63 CC1=NN(C(=O)C\1=N\Nc1ccccc1C(O)=O)c1nc(cs1)-c1ccccc1 BAX BAX PC00207 PC00207 signaling molecule signaling molecule
+CTRP.133 CCN(CC)c1ccc(cc1)C1=NNC(=O)C[C@H]1C unknown
+CTRP.511 O=C1NC(=O)[C@H]([C@@H]1c1c[nH]c2ccccc12)c1cn2CCCc3cccc1c23 CHEMBL3348831 UCEQXRCJXIVODC-UXHICEINSA-N 0.53 MET MET unknown
+CTRP.251 CC(=O)Nc1cccc(c1)-n1c2c(C)c(=O)n(C)c(Nc3ccc(I)cc3F)c2c(=O)n(C2CC2)c1=O CHEMBL2103875 LIRYPHYGHXZJBZ-UHFFFAOYSA-N 0.33 unknown
+CTRP.437 CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2NC1=O CHEMBL2138161 OJPLJFIFUQPSJR-UHFFFAOYSA-N 0.46 APH1A;NCSTN;PSEN1;PSENEN APH1A;NCSTN;PSEN1;PSENEN PC00152,PC00060,PC00095,PC00053 PC00121,PC00207,PC00095,PC00060 hydrolase,signaling molecule,enzyme modulator,calcium-binding protein multiple
+CTRP.218 CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO CHEMBL2103840 PIMQWRZWLQKKBJ-SFHVURJKSA-N 0.47 CDK1;CDK2;CDK5;CDK9 CDK1;CDK2;CDK5;CDK9 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+CTRP.334 C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(s1)C(=O)Nc1cc(c(Cl)cn1)C(F)(F)F CHEMBL3348923 VWMJHAFYPMOMGF-ZCFIWIBFSA-N 0.48 ARAF;BRAF;RAF1 ARAF;BRAF;RAF1 unknown
+CTRP.106 CC(C)n1ncc2c(cc(Br)cc12)C(=O)NCc1c(C)cc(C)[nH]c1=O EZH2 EZH2 unknown
+CTRP.279 CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O CHEMBL3188058 IQVRBWUUXZMOPW-UHFFFAOYSA-N 0.65 ADORA2A ADORA2A PC00021 PC00197 receptor receptor
+CTRP.316 CCCc1cc2c(ncnc2s1)N1CCN(CC1)C1=NCC(C)(C)S1 CHEMBL3586089 SRQYLNYQAPCPIR-UHFFFAOYSA-N 0.82 MEN1 MEN1 MEN1 unknown
+CTRP.98 CC(C)n1ncc2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O EZH2 EZH2 unknown
+CTRP.33 CN1CC[C@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl CHEMBL1709089 BIIVYFLTOXDAOV-SJCJKPOMSA-N 0.61 CCND1,CDK1 CDK1;CDK2;CDK4;CDK6 CDK1;CDK2;CDK4;CDK6 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+CTRP.166 COC(=O)c1cc(CN2CCN(CC2)C(N)=N)cc(c1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)C(N)=N KDM1A KDM1A PC00013,PC00175 PC00220,PC00176 transferase,oxidoreductase multiple
+CTRP.249 CCOC(=O)CCNc1cc(nc(n1)-c1ccccn1)N1CCc2ccccc2CC1 CHEMBL3183531 WBKCKEHGXNWYMO-UHFFFAOYSA-N 0.59 KDM6A;KDM6B KDM6A;KDM6B PC00218 PC00218 transcription factor transcription factor
+CTRP.58 Cc1ccc(cc1)C(NC(=O)c1ccccc1)c1ccc2cccnc2c1O CHEMBL525338 KISDJXZVLXBGQQ-UHFFFAOYSA-N 0.55 unknown
+CTRP.394 CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1 CHEMBL3128043 AYCPARAPKDAOEN-LJQANCHMSA-N 0.37 PAK4,PAK1 PAK4 PAK4 unknown
+CTRP.210 CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F CHEMBL2028663 BFSMGDJOXZAERB-UHFFFAOYSA-N 0.37 BRAF,RAF1,TGFBR1,ARAF BRAF BRAF unknown
+CTRP.464 CC1(C)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O CHEMBL383229 TZOBOAHCWXVNEO-UHFFFAOYSA-N 0.14 BCL2L1,BCL2 BCL2L1 BCL2L1 PC00207 PC00207 signaling molecule signaling molecule
+CTRP.17 CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O CHEMBL1214827 IFRGXKKQHBVPCQ-UHFFFAOYSA-N 0.81 HSP90AA1 HSP90AA1 PC00028 PC00072 chaperone chaperone
+CTRP.41 COc1ccc(cc1)C1C(C(=O)Nc2ccccc2)=C(C)N=c2s\c(=C/c3cn(Cc4ccccc4)c4ccccc34)c(=O)n12 unknown
+CTRP.485 OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)ccc3C(=O)c2c1 CHEMBL2152946 HXMGCTFLLWPVFM-SFHVURJKSA-N 0.56 MAPK14 MAPK14 MAPK14 PC00167 PC00220 transferase transferase
+CTRP.92 COc1ccc(cc1)C#CC1=CCCN(C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)C1=O unknown
+CTRP.395 Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C1CCOCC1 CHEMBL2069623 AUMDBEHGJRZSOO-UHFFFAOYSA-N 0.77 CSNK1E CSNK1D;CSNK1E CSNK1D;CSNK1E PC00167 PC00220 transferase transferase
+CTRP.36 CC1O[C@@H](OCC2O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4OC(CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC(C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H]5O)[C@@H](O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]4OC(C)[C@@H](OC(=O)C(\CO)=C\CCC(C)(O)C=C)[C@@H](O)[C@@H]4O)C=C)C3(C)C)[C@@H](NC(C)=O)[C@H](O)[C@@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O CHEMBL507497 AAGNHEFESXZZGI-BEFIZLBESA-N unknown
+CTRP.88 Cc1c(sc(=O)n1C)-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1 CHEMBL3932121 CGGMDMYBCWDOLZ-UHFFFAOYSA-N 0.72 CDK9,CDK4,CDK2,CDK1 CDK9 CDK9 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+CTRP.383 CC1(O)CC(C1)c2nc(c3ccc4ccc(nc4c3)c5ccccc5)c6c(N)nccn26 CHEMBL1996234 PKCDDUHJAFVJJB-UHFFFAOYSA-N 0.44 unknown
+CTRP.16 CNC(C)C(=O)NC1CN(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)C(=O)CC(C)C CHEMBL2158051 LSXUTRRVVSPWDZ-MKKUMYSQSA-N 0.44 BIRC2,BIRC3,XIAP XIAP XIAP PC00191 PC00095 enzyme modulator enzyme modulator
+gCSI.11 O(C(=O)NCc1ccc(cc1)C(=O)Nc1c(N)cccc1)Cc1cccnc1 CHEMBL27759 INVTYAOGFAGBOE-UHFFFAOYSA-N 0.57 HDAC4,KCNH2,HDAC1,HDAC2,HDAC3 HDAC4,KCNH2,HDAC1,HDAC2,HDAC3 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+gCSI.16 O=C(Nc1ccccc1)CCCCCCC(=O)NO CHEMBL98 WAEXFXRVDQXREF-UHFFFAOYSA-N 0.38 HDAC2,HDAC3,HDAC4,HDAC8,HDAC6 HDAC2,HDAC3,HDAC4,HDAC8,HDAC6 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+gCSI.5 O([C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO)[C@@H]1O[C@H]([C@@H](O)[C@@H](N)C1)C CHEMBL3351107 AOJJSUZBOXZQNB-PZJBJELLSA-N 0.24 unknown
+gCSI.13 O1[C@H]2[C@](OC(=O)C)([C@@H]3[C@@]([C@@H](O)C2)(C(=O)[C@H](OC(=O)C)C2=C([C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@H]3OC(=O)c3ccccc3)C2(C)C)C)C)C1 CHEMBL3195687 RCINICONZNJXQF-POUKISRJSA-N 0.13 unknown
+gCSI.8 FC1(F)[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)CO CHEMBL264883 SDUQYLNIPVEERB-UHFFFAOYSA-N 0.61 unknown
+gCSI.9 O(C(=O)N1CCC(N2CCCCC2)CC1)c1cc2c(c3Cn4c(c3nc2cc1)cc1[C@@](O)(CC)C(=O)OCc1c4=O)CC CHEMBL10456 UWKQSNNFCGGAFS-UHFFFAOYSA-N 0.36 unknown
+gCSI.4 O1[C@H]2[C@](OC(=O)C)([C@@H]3[C@@]([C@@H](O)C2)(C(=O)[C@H](O)C2=C([C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H]3OC(=O)c3ccccc3)C2(C)C)C)C)C1 CHEMBL3706531 CIIULBZUEYRYBL-VCVYQWHSSA-N 0.1 unknown
+gCSI.6 O(c1c(OCCOC)cc2ncnc(Nc3cc(ccc3)C#C)c2c1)CCOC CHEMBL553 AAKJLRGGTJKAMG-UHFFFAOYSA-N 0.42 EGFR,ERBB4,SLCO2B1,CYP3A4,SLCO1B1 EGFR,ERBB4,SLCO2B1,CYP3A4,SLCO1B1 PC00177,PC00227,PC00191 PC00095,PC00176,PC00227 enzyme modulator,oxidoreductase,transporter multiple
+gCSI.10 Clc1cc(Nc2ncnc3c2cc(c2oc(CNCCS(=O)(=O)C)cc2)cc3)ccc1OCc1cc(F)ccc1 CHEMBL554 BCFGMOOMADDAQU-UHFFFAOYSA-N 0.18 CAMK2D,AURKA,PDGFRA,PDGFRB,CSNK1G1 CAMK2D,AURKA,PDGFRA,PDGFRB,CSNK1G1 PC00167 PC00220 transferase transferase
+gCSI.2 O=C(N[C@@H](CC(C)C)B(O)O)[C@@H](NC(=O)c1nccnc1)Cc1ccccc1 CHEMBL3559830 GXJABQQUPOEUTA-UHFFFAOYSA-N unknown
+gCSI.15 O1[C@@H]2[C@](O)([C@@H](OC(=O)CCC)C[C@](OC(=O)C)([C@@H]3C2=C([C@H](OC(=O)/C(=C\C)/C)[C@H]3OC(=O)CCCCCCC)C)C)[C@](O)(C1=O)C CHEMBL3348991 IXFPJGBNCFXKPI-AJGJHGKVSA-N 0.1 unknown
+gCSI.14 O([C@@H]1C[C@@H](CC[C@H]1O)C[C@H]([C@H]1OC(=O)[C@H]2N(CCCC2)C(=O)C(=O)[C@@]2(O[C@@H](CC[C@H]2C)C[C@H](OC)/C(=C/C=C/C=C\[C@H](C[C@H](C(=O)[C@H](OC)[C@H](O)/C(=C/[C@H](C(=O)C1)C)/C)C)C)/C)O)C)C CHEMBL3560003 QFJCIRLUMZQUOT-UHFFFAOYSA-N 0.16 unknown
+gCSI.12 Ic1cc(F)c(Nc2c(ccc(F)c2F)C(=O)NOC[C@H](O)CO)cc1 CHEMBL507836 SUDAHWBOROXANE-VIFPVBQESA-N 0.36 unknown
+gCSI.3 Clc1c([C@H](Oc2cc(c3cn(nc3)C3CCNCC3)cnc2N)C)c(Cl)ccc1F CHEMBL1825141 KTEIFNKAUNYNJU-LBPRGKRZSA-N 0.53 MET MET unknown
+gCSI.7 S(=O)(=O)(N1CCN(CC1)Cc1sc2c(N3CCOCC3)nc(nc2c1)c1c2c([nH]nc2)ccc1)C CHEMBL521851 LHNIIDJUOCFXAP-UHFFFAOYSA-N 0.43 ANKK1,EPHA5,MYLK3,PKMYT1,GRK4 ANKK1,EPHA5,MYLK3,PKMYT1,GRK4 PC00167 PC00220 transferase transferase
+gCSI.1 Fc1cc(Nc2nc3N(C(C(=O)N(c3cn2)C)C)CCC(C)C)cc(F)c1O CHEMBL3604889 DTEKTGDVSARYDS-LLVKDONJSA-N 0.76 unknown
+GDSC.1049 O=C(NC(C)(C)C)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1c1cc(OC)cc(OC)c1 CHEMBL189584 DXCUKNQANPLTEJ-UHFFFAOYSA-N 0.28 SRC,KDR,ATM,FGFR1,INSR SRC,KDR,ATM,FGFR1,INSR PC00167,PC00172,PC00171 PC00220,PC00220,PC00171 transferase,transferase,nucleic acid binding multiple
+GDSC.150 S(=O)(=O)(CC(O)(C)C(=O)Nc1cc(c(cc1)C#N)C(F)(F)F)c1ccc(F)cc1 CHEMBL124881 LKJPYSCBVHEWIU-QGZVFWFLSA-N 0.56 AR AR PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+GDSC.1502 S(=O)(=O)(CC(O)(C)C(=O)Nc1cc(c(cc1)C#N)C(F)(F)F)c1ccc(F)cc1 CHEMBL124881 LKJPYSCBVHEWIU-QGZVFWFLSA-N 0.56 AR AR PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+GDSC.172 OC1=C(CCCCCCCCCCC)C(=O)C(=CC1=O)O CHEMBL3416166 BLVJLLJNXHHQIN-UHFFFAOYSA-N 0.27 unknown
+GDSC.179 Fc1c(=O)[nH]c(=O)[nH]c1 CHEMBL185 GHASVSINZRGABV-UHFFFAOYSA-N 0.48 unknown
+GDSC.288 Brc1cc(Nc2ncnc3c2cc(OC)c(OC)c3)cc(Br)c1O CHEMBL421942 YVCXQRVVNQMZEI-UHFFFAOYSA-N 0.56 unknown
+GDSC.88 O(C(=O)NCc1ccc(cc1)C(=O)Nc1c(N)cccc1)Cc1cccnc1 CHEMBL27759 INVTYAOGFAGBOE-UHFFFAOYSA-N 0.57 HDAC4,KCNH2,HDAC1,HDAC2,HDAC3 HDAC4,KCNH2,HDAC1,HDAC2,HDAC3 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+GDSC.71 Clc1ccc(c2c(nc(nc2N)N)CC)cc1 CHEMBL36 WKSAUQYGYAYLPV-UHFFFAOYSA-N 0.86 DHFR,CYP2C9,ACP1,PTPN22 DHFR,CYP2C9,ACP1,PTPN22 PC00198 PC00176 oxidoreductase oxidoreductase
+GDSC.170 OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C CHEMBL28457 NEZONWMXZKDMKF-JTQLQIEISA-N 0.58 unknown
+GDSC.34 O=C(Nc1cc(Nc2nc(c3cccnc3)ccn2)c(cc1)C)c1ccc(CN2CCN(CC2)C)cc1 CHEMBL941 KTUFNOKKBVMGRW-UHFFFAOYSA-N 0.39 PRKG1,CHUK,ABL1,MST1R,AAK1 PRKG1,CHUK,ABL1,MST1R,AAK1 PC00167 PC00220 transferase transferase
+GDSC.1012 O=C(Nc1ccccc1)CCCCCCC(=O)NO CHEMBL98 WAEXFXRVDQXREF-UHFFFAOYSA-N 0.38 HDAC2,HDAC3,HDAC4,HDAC8,HDAC6 HDAC2,HDAC3,HDAC4,HDAC8,HDAC6 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+GDSC.1375 O=c1n2c(nnn1C)c(nc2)C(=O)N CHEMBL810 BPEGJWRSRHCHSN-UHFFFAOYSA-N 0.56 ABL2 ABL2 unknown
+GDSC.136 O([C@@]12N(C[C@@H]3N[C@H]13)C1=C([C@H]2COC(=O)N)C(=O)C(=C(C1=O)C)N)C CHEMBL1518783 NWIBSHFKIJFRCO-OQUKCIDTSA-N 0.41 unknown
+GDSC.1006 O1[C@@H](n2ccc(nc2=O)N)[C@@H](O)[C@H](O)[C@H]1CO CHEMBL2448171 UHDGCWIWMRVCDJ-PXBUCIJWSA-N 0.45 unknown
+GDSC.196 N(=C(\N=C(N)N)/N)/CCc1ccccc1 unknown
+GDSC.133 O([C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO)[C@@H]1O[C@H]([C@@H](O)[C@@H](N)C1)C CHEMBL3351107 AOJJSUZBOXZQNB-PZJBJELLSA-N 0.24 unknown
+GDSC.11 O1[C@H]2[C@](OC(=O)C)([C@@H]3[C@@]([C@@H](O)C2)(C(=O)[C@H](OC(=O)C)C2=C([C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@H]3OC(=O)c3ccccc3)C2(C)C)C)C)C1 CHEMBL3195687 RCINICONZNJXQF-POUKISRJSA-N 0.13 unknown
+GDSC.134 O([C@H]1[C@@H]2[C@@H]([C@@H](c3c1cc1OCOc1c3)c1cc(OC)c(O)c(OC)c1)C(=O)OC2)[C@@H]1O[C@H]2[C@@H](O[C@@H](OC2)C)[C@H](O)[C@H]1O CHEMBL3348857 VJJPUSNTGOMMGY-NMTYGFQJSA-N 0.43 unknown
+GDSC.269 o1[n+]([O-])c2c(N3CCN(CC3)C)ccc([N+](=O)[O-])c2n1 CHEMBL1608727 MWFZDJLPWDCQIL-UHFFFAOYSA-N 0.44 unknown
+GDSC.135 FC1(F)[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)CO CHEMBL264883 SDUQYLNIPVEERB-UHFFFAOYSA-N 0.61 unknown
+GDSC.1001 P(=O)(OC[C@H]1O[C@@H](n2c(N)c(nc2)C(=O)N)[C@H](O)[C@@H]1O)(O)O CHEMBL483849 NOTGFIUVDGNKRI-UUOKFMHZSA-N 0.31 FBP1,ATIC FBP1,ATIC PC00121,PC00066,PC00155 PC00121,PC00181,PC00220 hydrolase,phosphatase,transferase multiple
+GDSC.41 S(C(c1ccccc1)(c1ccccc1)c1ccccc1)C[C@H](N)C(=O)O CHEMBL1722808 DLMYFMLKORXJPO-UHFFFAOYSA-N 0.62 unknown
+GDSC.186 OC(=O)c1ccc(C(=C)c2cc3C(CCC(c3cc2C)(C)C)(C)C)cc1 CHEMBL1023 NAVMQTYZDKMPEU-UHFFFAOYSA-N 0.73 RXRA,RXRG,RARB,RARA,RARG RXRA,RXRG,RARB,RARA,RARG PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+GDSC.1494 O1Cc2c([C@@](O)(CC)C1=O)cc1n(Cc3c1nc1c(c3CC)cc(O)cc1)c2=O CHEMBL837 FJHBVJOVLFPMQE-QFIPXVFZSA-N 0.51 CYP3A4,ABCG2 CYP3A4,ABCG2 PC00003,PC00177 PC00227,PC00176 transporter,oxidoreductase multiple
+GDSC.1010 Clc1cc(Nc2ncnc3c2cc(OCCCN2CCOCC2)c(OC)c3)ccc1F CHEMBL939 XGALLCVXEZPNRQ-UHFFFAOYSA-N 0.52 EGFR,ERBB4,ERBB2,ABCG2,PTK6 EGFR,ERBB4,ERBB2,ABCG2,PTK6 PC00003 PC00227 transporter transporter
+GDSC.1024 O1[C@@]2(n3c4c5n([C@H]1C[C@]2(O)CO)c1c(c5c2c(c4c4c3cccc4)CNC2=O)cccc1)C CHEMBL2140769 UIARLYUEJFELEN-UHFFFAOYSA-N 0.37 unknown
+GDSC.1008 OC(=O)[C@@H](NC(=O)c1ccc(N(Cc2nc3c(nc2)nc(nc3N)N)C)cc1)CCC(=O)O CHEMBL156 FBOZXECLQNJBKD-CYBMUJFWSA-N 0.29 unknown
+GDSC.1007 O1[C@H]2[C@](OC(=O)C)([C@@H]3[C@@]([C@@H](O)C2)(C(=O)[C@H](O)C2=C([C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H]3OC(=O)c3ccccc3)C2(C)C)C)C)C1 CHEMBL3706531 CIIULBZUEYRYBL-VCVYQWHSSA-N 0.1 unknown
+GDSC.1042 O1CCN(CC1)CCOc1c2c(c(NC(=O)Nc3n(nc(C(C)(C)C)c3)c3ccc(cc3)C)cc1)cccc2 CHEMBL103667 MVCOAUNKQVWQHZ-UHFFFAOYSA-N 0.31 CSNK2A1,MET,CSK,SRC,DAPK1 CSNK2A1,MET,CSK,SRC,DAPK1 PC00167 PC00220 transferase transferase
+GDSC.204 Clc1ccc([C@@](N)(c2cc3c(n(c(=O)cc3c3cc(Cl)ccc3)C)cc2)c2n(cnc2)C)cc1 CHEMBL243659 PLHJCIYEEKOWNM-MHZLTWQESA-N 0.36 unknown
+GDSC.110 OC[C@H](Nc1nc2n(C(C)C)cnc2c(n1)NCc1ccccc1)CC CHEMBL133342 BTIHMVBBUGXLCJ-HNNXBMFYSA-N 0.58 CACNA1B,CDK1 CACNA1B,CDK1 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+GDSC.1025 Clc1c(C2=C(c3c4c(n(c3)C)cccc4)C(=O)NC2=O)ccc(Cl)c1 CHEMBL102714 JCSGFHVFHSKIJH-UHFFFAOYSA-N 0.69 GSK3A,GSK3B,CCNA2,CDK1 GSK3A,GSK3B,CCNA2,CDK1 PC00167,PC00138,PC00168 PC00220,PC00095,PC00220 transferase,enzyme modulator,transferase multiple
+GDSC.229 O=C1NC(=O)C(=C1c1cn(C2CCN(CC2)Cc2ncccc2)c2c1cccc2)c1c2c(n(c1)C)cccc2 CHEMBL300138 AXRCEOKUDYDWLF-UHFFFAOYSA-N 0.34 PRKCA,PRKCH,PRKCB,MARK3,ABL1 PRKCA,PRKCH,PRKCB,MARK3,ABL1 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+GDSC.1 O(c1c(OCCOC)cc2ncnc(Nc3cc(ccc3)C#C)c2c1)CCOC CHEMBL553 AAKJLRGGTJKAMG-UHFFFAOYSA-N 0.42 EGFR,ERBB4,SLCO2B1,CYP3A4,SLCO1B1 EGFR,ERBB4,SLCO2B1,CYP3A4,SLCO1B1 PC00177,PC00227,PC00191 PC00095,PC00176,PC00227 enzyme modulator,oxidoreductase,transporter multiple
+GDSC.119 Clc1cc(Nc2ncnc3c2cc(c2oc(CNCCS(=O)(=O)C)cc2)cc3)ccc1OCc1cc(F)ccc1 CHEMBL554 BCFGMOOMADDAQU-UHFFFAOYSA-N 0.18 CAMK2D,AURKA,PDGFRA,PDGFRB,CSNK1G1 CAMK2D,AURKA,PDGFRA,PDGFRB,CSNK1G1 PC00167 PC00220 transferase transferase
+GDSC.30 Clc1c(cc(NC(=O)Nc2ccc(Oc3cc(ncc3)C(=O)NC)cc2)cc1)C(F)(F)F CHEMBL1336 MLDQJTXFUGDVEO-UHFFFAOYSA-N 0.46 RPS6KA3,KIT,KDR,AURKA,FLT1 RPS6KA3,KIT,KDR,AURKA,FLT1 PC00167 PC00220 transferase transferase
+GDSC.1020 O=C1N(C2CCC(=O)NC2=O)Cc2c1cccc2N CHEMBL848 GOTYRUGSSMKFNF-UHFFFAOYSA-N 0.55 TNF,IL1B TNF,IL1B PC00229 PC00207 signaling molecule signaling molecule
+GDSC.1031 S=C(N(NC(=O)CC(=O)NN(C(=S)c1ccccc1)C)C)c1ccccc1 CHEMBL1972860 BKJIXTWSNXCKJH-UHFFFAOYSA-N 0.47 unknown
+GDSC.104 O=C(N[C@@H](CC(C)C)B(O)O)[C@@H](NC(=O)c1nccnc1)Cc1ccccc1 CHEMBL3559830 GXJABQQUPOEUTA-UHFFFAOYSA-N unknown
+GDSC.1005 N[Pt](N)(Cl)Cl unknown
+GDSC.17 O1[C@@]2([C@@H]([C@@H]3NC[C@H](C[C@@H]13)C)C)CC[C@H]1[C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)CC1=C2C CHEMBL2132004 QASFUMOKHFSJGL-UHFFFAOYSA-N 0.55 unknown
+GDSC.1009 OC(=O)/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C)\C CHEMBL1333056 SHGAZHPCJJPHSC-ZCYUIQHQSA-N 0.53 unknown
+GDSC.180 O1[C@@H]2[C@](O)([C@@H](OC(=O)CCC)C[C@](OC(=O)C)([C@@H]3C2=C([C@H](OC(=O)/C(=C\C)/C)[C@H]3OC(=O)CCCCCCC)C)C)[C@](O)(C1=O)C CHEMBL3348991 IXFPJGBNCFXKPI-AJGJHGKVSA-N 0.1 unknown
+GDSC.333 S(=O)(=O)(N(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)CC(F)(F)F)c1ccccc1 CHEMBL62136 SGIWFELWJPNFDH-UHFFFAOYSA-N 0.63 NR1H2,NR1H3,RORC,RORA,NR1I2 NR1H2,NR1H3,RORC,RORA,NR1I2 PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+GDSC.201 s1cc(nc1C)/C=C(/[C@H]1OC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)[C@H](CCC[C@]2(O[C@H]2C1)C)C)C)(C)C)\C CHEMBL2373999 QXRSDHAAWVKZLJ-CHOHKTNLSA-N 0.45 unknown
+GDSC.9 O=C(N[C@@H](CC(C)C)C=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CC(C)C CHEMBL1093097 TZYWCYJVHRLUCT-DNVJHFABSA-N 0.36 unknown
+GDSC.176 S(Sc1c2c(ccc1O)cccc2)c1c2c(ccc1O)cccc2 CHEMBL472940 RFAXLXKIAKIUDT-UHFFFAOYSA-N 0.43 PAK1,PAK4,PAK7 PAK1,PAK4,PAK7 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+GDSC.165 O(C(=O)CNC(=O)C(=O)OC)C CHEMBL92309 BNJOZDZCRHCODO-UHFFFAOYSA-N 0.41 unknown
+GDSC.1243 O(c1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC)C CHEMBL1456697 VABYUUZNAVQNPG-FPLPWBNLSA-N 0.78 unknown
+GDSC.53 Clc1cc(Nc2nc(c3cc(NCCCO)ncc3)ccn2)ccc1 CHEMBL300389 IYNDTACKOAXKBJ-UHFFFAOYSA-N 0.56 GSK3B,STK33,SMG1,CDK2,CDK1 GSK3B,STK33,SMG1,CDK2,CDK1 PC00167,PC00172,PC00171,PC00168 PC00220,PC00220,PC00171,PC00220 transferase,transferase,nucleic acid binding,transferase multiple
+GDSC.1013 FC(F)(F)c1cc(n2cc(nc2)C)cc(NC(=O)c2cc(Nc3nc(c4cccnc4)ccn3)c(cc2)C)c1 CHEMBL255863 HHZIURLSWUIHRB-UHFFFAOYSA-N 0.27 KIT,DMPK,EIF2AK4,EGFR,JAK1 KIT,DMPK,EIF2AK4,EGFR,JAK1 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+GDSC.258 s1c(Nc2cc(ccc2)C)nc(c2ccncc2)c1 CHEMBL565269 KATNUHQNJGNLPW-UHFFFAOYSA-N 0.77 unknown
+GDSC.1067 s1c(/C=C/2\CC/C(=C\c3sccc3)/C2=O)ccc1 CHEMBL255342 KPFZCKDPBMGECB-WGDLNXRISA-N 0.73 unknown
+GDSC.1268 S1CCc2[nH]c(nc(=O)c2C1)c1ccc(cc1)C(F)(F)F unknown
+GDSC.1199 O(c1ccc(/C(=C(/CC)\c2ccccc2)/c2ccccc2)cc1)CCN(C)C CHEMBL2139100 NKANXQFJJICGDU-UHFFFAOYSA-N 0.45 unknown
+GDSC.166 S(CC[C@H](NC(=O)c1c(cc(NC[C@@H](N)CS)cc1)c1ccccc1)C(=O)OC)C CHEMBL135561 GKFPROVOIQKYTO-UZLBHIALSA-N 0.31 FNTB FNTB PC00042 PC00220 transferase transferase
+GDSC.51 Clc1c(NC(=O)c2sc(Nc3nc(nc(N4CCN(CC4)CCO)c3)C)nc2)c(ccc1)C CHEMBL1421 ZBNZXTGUTAYRHI-UHFFFAOYSA-N 0.47 KIT,CYP3A4,JAK2,EIF2AK4,LCK KIT,CYP3A4,JAK2,EIF2AK4,LCK PC00167,PC00177 PC00220,PC00176 transferase,oxidoreductase multiple
+GDSC.173 Clc1c(S(=O)(=O)Nc2c(cc([N+](=O)[O-])cc2)C)cc(Cl)cc1 CHEMBL2363137 AXNUEXXEQGQWPA-UHFFFAOYSA-N 0.66 unknown
+GDSC.151 Clc1c(NC(=O)C(N2CCc3c(C2)cc(OC)c(OC)c3)C)cc([N+](=O)[O-])cc1 unknown
+GDSC.341 Clc1cc2c3c([nH]c2cc1)C(CCC3)C(=O)N CHEMBL2312289 FUZYTVDVLBBXDL-SECBINFHSA-N 0.8 SIRT1 SIRT1 PC00087,PC00077 PC00121,PC00171 hydrolase,nucleic acid binding multiple
+GDSC.1030 S1c2c(c3oc(N4CCOCC4)cc(=O)c3)cccc2Sc2c1cccc2 CHEMBL222102 XRKYMMUGXMWDAO-UHFFFAOYSA-N 0.49 ATM,PRKDC,MTOR,ATR ATM,PRKDC,MTOR,ATR PC00167,PC00172,PC00171,PC00197 PC00220,PC00220,PC00171,PC00197 transferase,transferase,nucleic acid binding,receptor multiple
+GDSC.197 O1[C@]2(O)C([C@@H](OC(=O)C)C[C@H]1C[C@@H](O)CC(=O)O[C@H](C[C@H]1O[C@@](O)(C(/C=C/[C@@H]3O[C@H](C2)C/C(=C/C(=O)OC)/C3)(C)C)[C@@H](OC(=O)/C=C/C=C/CCC)/C(=C/C(=O)OC)/C1)[C@H](O)C)(C)C CHEMBL1891118 MJQUEDHRCUIRLF-DECOFNLXSA-N 0.08 unknown
+GDSC.3 O([C@@H]1C[C@@H](CC[C@H]1O)C[C@H]([C@H]1OC(=O)[C@H]2N(CCCC2)C(=O)C(=O)[C@@]2(O[C@@H](CC[C@H]2C)C[C@H](OC)/C(=C/C=C/C=C\[C@H](C[C@H](C(=O)[C@H](OC)[C@H](O)/C(=C/[C@H](C(=O)C1)C)/C)C)C)/C)O)C)C CHEMBL3560003 QFJCIRLUMZQUOT-UHFFFAOYSA-N 0.16 unknown
+GDSC.224 S1/C(=C\c2cc3nccnc3cc2)/C(=O)NC1=O CHEMBL3182407 SQWZFLMPDUSYGV-UHFFFAOYSA-N 0.79 PIK3CA,MAOB,PIK3CD,PIK3CG,DYRK2 PIK3CA,MAOB,PIK3CD,PIK3CG,DYRK2 PC00167,PC00168,PC00137,PC00013,PC00175 PC00220,PC00220,PC00220,PC00220,PC00176 transferase,transferase,transferase,transferase,oxidoreductase multiple
+GDSC.140 O([C@@H]1[C@]2([C@@H]3N(CC[C@@]43[C@@H](N(c3c4cc(c(OC)c3)[C@]3(C[C@H]4CN(Cc5c3[nH]c3c5cccc3)CC(=C4)CC)C(=O)OC)C)[C@@]1(O)C(=O)OC)CC=C2)CC)C(=O)C CHEMBL3545879 GBABOYUKABKIAF-SULIYOFUSA-N 0.2 unknown
+GDSC.52 FC(F)(F)Oc1ccc(Nc2ncnc(c3cc(ccc3)C(=O)N)c2)cc1 CHEMBL483847 WEVYNIUIFUYDGI-UHFFFAOYSA-N 0.71 BCR BCR PC00113 PC00095 enzyme modulator enzyme modulator
+GDSC.1170 O1c2cc(c3/c(=C/4\C=C(CC)C(=CC4=O)O)/[nH][nH]c3C)ccc2OCC1 unknown
+GDSC.1019 Clc1c(Nc2c3c(ncc2C#N)cc(OCCCN2CCN(CC2)C)c(OC)c3)cc(OC)c(Cl)c1 CHEMBL288441 UBPYILGKFZZVDX-UHFFFAOYSA-N 0.38 PIK3C2G,RPS6KA3,TGFBR1,MAP3K6,LATS1 PIK3C2G,RPS6KA3,TGFBR1,MAP3K6,LATS1 PC00061,PC00167,PC00219,PC00050,PC00137,PC00205,PC00035 PC00060,PC00220,PC00219,PC00060,PC00220,PC00220,PC00197 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein,transferase,transferase,receptor multiple
+GDSC.5 Fc1cc2/C(=C/c3[nH]c(c(c3C)C(=O)NCCN(CC)CC)C)/C(=O)Nc2cc1 CHEMBL1990885 WINHZLLDWRZWRT-UHFFFAOYSA-N 0.63 unknown
+GDSC.1054 O=c1n(C2CCCC2)c2nc(ncc2c(c1C(=O)C)C)Nc1ncc(N2CCNCC2)cc1 CHEMBL189963 AHJRHEGDXFFMBM-UHFFFAOYSA-N 0.58 CDK4,CCND1,CCNE1,FLT3,CDK2 CDK4,CCND1,CCNE1,FLT3,CDK2 PC00167,PC00138,PC00168 PC00220,PC00095,PC00220 transferase,enzyme modulator,transferase multiple
+GDSC.190 s1c(nc(c1)c1scc(n1)C(=O)NCCC[S+](C)C)CCNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)[C@H](NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@@H](NC[C@H](N)C(=O)N)CC(=O)N)[C@@H](OC1OC(C(O)C(O)C1OC1OC(C(O)C(OC(=O)N)C1O)CO)CO)c1[nH]cnc1)C)C)[C@H](O)C CHEMBL3306293 OYVAGSVQBOHSSS-CVBFKGTKSA-O unknown
+GDSC.1378 s1c(nc(c1)c1scc(n1)C(=O)NCCC[S+](C)C)CCNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)[C@H](NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@@H](NC[C@H](N)C(=O)N)CC(=O)N)[C@@H](OC1OC(C(O)C(O)C1OC1OC(C(O)C(OC(=O)N)C1O)CO)CO)c1[nH]cnc1)C)C)[C@H](O)C CHEMBL3306293 OYVAGSVQBOHSSS-CVBFKGTKSA-O unknown
+GDSC.147 S(=O)(=O)(O)C1=C/C(=N\Nc2cc3c(cc(S(=O)(=O)O)cc3)cc2)/C(=O)c2ncccc12 unknown
+GDSC.32 S(c1nc(N2CCN(CC2)C)cc(n1)Nc1n[nH]c(c1)C)c1ccc(NC(=O)C2CC2)cc1 CHEMBL572878 GCIKSSRWRFVXBI-UHFFFAOYSA-N 0.46 AURKA,AURKC,AURKB,FLT3,AURKAIP1 AURKA,AURKC,AURKB,FLT3,AURKAIP1 PC00167 PC00220 transferase transferase
+GDSC.111 ClC(Cl)(Cl)C(NC(=S)Nc1c2ncccc2ccc1)NC(=O)/C=C/c1ccccc1 CHEMBL180127 LCOIAYJMPKXARU-VAWYXSNFSA-N 0.21 unknown
+GDSC.200 OCCN(CCc1c2c([nH]c1)cccc2)Cc1ccc(cc1)/C=C/C(=O)NO CHEMBL356066 BWDQBBCUWLSASG-MDZDMXLPSA-N 0.26 HDAC1,HDAC2,HDAC3,HDAC6,HDAC8 HDAC1,HDAC2,HDAC3,HDAC6,HDAC8 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+GDSC.282 Clc1cc(Nc2c3c(ncc2C#N)cc(OCC)c(NC(=O)/C=C/CN(C)C)c3)ccc1F CHEMBL2135461 WVUNYSQLFKLYNI-UHFFFAOYSA-N 0.45 unknown
+GDSC.1021 S(c1cc2[nH]nc(c2cc1)/C=C/c1ncccc1)c1c(cccc1)C(=O)NC CHEMBL1988437 RITAVMQDGBJQJZ-UHFFFAOYSA-N 0.52 unknown
+GDSC.1026 O([C@H]1C[C@@H](CC2=C(NCC=C)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@@H]([C@H]1O)C)/C)/C)C2=O)C)C CHEMBL2368501 AYUNIORJHRXIBJ-PCFFWMFCSA-N 0.27 unknown
+GDSC.1004 O([C@@H]1[C@]2([C@@H]3N(CC[C@@]43[C@@H](N(c3c4cc(c(OC)c3)[C@]3(CC4C[C@](O)(CN(C4)CCc4c3[nH]c3c4cccc3)CC)C(=O)OC)C)[C@@]1(O)C(=O)OC)CC=C2)CC)C(=O)C CHEMBL2311781 JXLYSJRDGCGARV-SSFPKTLXSA-N 0.18 unknown
+GDSC.175 O=C(NNC=C1C(=O)C(=CC=C1)CC=C)CN1CCN(CC1)Cc1ccccc1 unknown
+GDSC.208 Clc1cc2nc(n(Cc3ccccc3)c(=O)c2cc1)[C@H](N(CCCN)C(=O)c1ccc(cc1)C)C(C)C CHEMBL2326523 QJZRFPJCWMNVAV-MHZLTWQESA-N 0.31 unknown
+GDSC.303 Clc1c(S(=O)(=O)NCCO)cc(c2sc(nc2C)NC(=O)C)cc1 unknown
+GDSC.1248 O=C(N1CCC(CC1)CCCCNC(=O)/C=C/c1cccnc1)c1ccccc1 CHEMBL2131289 KPBNHDGDUADAGP-UHFFFAOYSA-N 0.55 unknown
+GDSC.1016 O([C@@H]1C[C@@H](CC[C@H]1OC(=O)C(CO)(CO)C)C[C@H]([C@H]1OC(=O)[C@H]2N(CCCC2)C(=O)C(=O)[C@@]2(O[C@@H](CC[C@H]2C)C[C@H](OC)/C(=C/C=C/C=C\[C@H](C[C@H](C(=O)[C@H](OC)[C@H](O)/C(=C/[C@H](C(=O)C1)C)/C)C)C)/C)O)C)C CHEMBL1201182 CBPNZQVSJQDFBE-FUXHJELOSA-N MTOR MTOR PC00167,PC00172,PC00171 PC00220,PC00220,PC00171 transferase,transferase,nucleic acid binding multiple
+GDSC.1015 Ic1cc(Cl)c(Nc2c(C(=O)NOCC3CC3)ccc(F)c2F)cc1 CHEMBL105442 GFMMXOIFOQCCGU-UHFFFAOYSA-N 0.45 MAP2K1,ABL1,FLT3,EPHA1,PIK3CA MAP2K1,ABL1,FLT3,EPHA1,PIK3CA PC00137 PC00220 transferase transferase
+GDSC.274 S(=O)(=O)(Nc1ccccc1)c1cc(ccc1)/C=C/C(=O)NO CHEMBL3392649 NCNRHFGMJRPRSK-UHFFFAOYSA-N 0.45 unknown
+GDSC.272 O=C(Nc1ccc(cc1)C(=O)NO)[C@@H](C(C)C)c1ccccc1 CHEMBL191483 LAMIXXKAWNLXOC-MRXNPFEDSA-N 0.59 unknown
+GDSC.89 O1[C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC/C(=C/CC2)/C)C CHEMBL3322516 KTEXNACQROZXEV-PEQUNRPBSA-N 0.29 unknown
+GDSC.55 O=C(N1CCN(C2CCC(n3nc(c4c3ncnc4N)c3cc(OC)c(NC(=O)c4n(c5c(c4)cccc5)C)cc3)CC2)CC1)C CHEMBL1970879 ZMNWFTYYYCSSTF-UHFFFAOYSA-N 0.28 unknown
+GDSC.309 O=C(Nc1c2c([nH]cc2)ncc1)c1ccc([C@H](N)C)cc1 CHEMBL571948 JTVBXQAYBIJXRP-SNVBAGLBSA-N 0.69 unknown
+GDSC.203 n12c3c(nc(NCCN)c1ncc2C)ccc(c3)C CHEMBL249697 PSPFQEBFYXJZEV-UHFFFAOYSA-N 0.75 IKBKB,CLK1,NTRK3,MAPK12,MERTK IKBKB,CLK1,NTRK3,MAPK12,MERTK PC00167 PC00220 transferase transferase
+GDSC.87 s1c(n2c3c(nc2)cc(OC)c(OC)c3)cc(OCc2c(cccc2)C(F)(F)F)c1C(=O)N CHEMBL514499 JSKUWFIZUALZLX-UHFFFAOYSA-N 0.41 PLK2,PLK1,PLK3,PLK4 PLK2,PLK1,PLK3,PLK4 unknown
+GDSC.1060 Ic1cc(F)c(Nc2c(ccc(F)c2F)C(=O)NOC[C@H](O)CO)cc1 CHEMBL507836 SUDAHWBOROXANE-VIFPVBQESA-N 0.36 unknown
+GDSC.153 O1[C@@]2(n3c4c5n([C@H]1C[C@@H](N(C)C(=O)c1ccccc1)[C@H]2OC)c1c(c5c2c(c4c4c3cccc4)CNC2=O)cccc1)C CHEMBL608533 BMGQWWVMWDBQGC-IIFHNQTCSA-N 0.29 TSSK1B,CAMK4,HCK,IRAK3,NEK6 TSSK1B,CAMK4,HCK,IRAK3,NEK6 PC00167,PC00193,PC00166 PC00220,PC00220,PC00085 transferase,transferase,cytoskeletal protein multiple
+GDSC.1194 O1c2cc(c3nc([nH]c3c3nc(ccc3)C)C(C)(C)C)ccc2OC1 CHEMBL226838 WGZOTBUYUFBEPZ-UHFFFAOYSA-N 0.75 MAPK14,TGFBR1,RIPK2,KDR,ACVR1B MAPK14,TGFBR1,RIPK2,KDR,ACVR1B PC00167,PC00205,PC00035 PC00220,PC00220,PC00197 transferase,transferase,receptor multiple
+GDSC.1242 O1[C@H](C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c(C1=O)c(O)cc(OC)c2)C CHEMBL3590108 NEQZWEXWOFPKOT-ZRFFXQFXSA-N 0.65 unknown
+GDSC.298 s1c(c(NCc2c3c(ncc2)cccc3)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 CHEMBL1614710 FGTCROZDHDSNIO-UHFFFAOYSA-N 0.38 CYP3A4,KDR,RAF1,KIT,LCK CYP3A4,KDR,RAF1,KIT,LCK PC00177 PC00176 oxidoreductase oxidoreductase
+GDSC.255 O(c1c(cc(Nc2ncnc3c2cc(cc3)/C=C/CNC(=O)COC)cc1)C)c1ccc(nc1)C CHEMBL2138817 LLVZBTWPGQVVLW-UHFFFAOYSA-N 0.36 unknown
+GDSC.302 O1CCN(CC1)c1nc(nc2c1oc1ncccc21)c1cc(O)ccc1 CHEMBL573339 TUVCWJQQGGETHL-UHFFFAOYSA-N 0.6 CDK3,CDK8,CDK9,CSNK1G2,DAPK3 CDK3,CDK8,CDK9,CSNK1G2,DAPK3 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+GDSC.305 s1c(c2ccc(F)cc2)cc(c1NC(=O)N)C(=O)N CHEMBL257167 SAYGKHKXGCPTLX-UHFFFAOYSA-N 0.8 JAK2,IKBKB,EIF2AK2 JAK2,IKBKB,EIF2AK2 PC00167 PC00220 transferase transferase
+GDSC.94 O1CCN(CC1)c1nc2n(c(=O)c1)cc(cc2C(Nc1ccccc1)C)C CHEMBL1972466 CPRAGQJXBLMUEL-UHFFFAOYSA-N 0.77 PIK3CB,PIK3CA,PIK3CG,PIK3CD PIK3CB,PIK3CA,PIK3CG,PIK3CD PC00137 PC00220 transferase transferase
+GDSC.266 S(=O)(=O)(Nc1ncc(nc1OC)C)c1c(nccc1)c1ccc(cc1)c1ocnn1 CHEMBL1628688 FJHHZXWJVIEFGJ-UHFFFAOYSA-N 0.5 unknown
+GDSC.312 Clc1c(NC(=O)Nc2noc(c2)C)ccc(Oc2c3c(ncc2)cc(OC)c(OC)c3)c1 CHEMBL1289494 SPMVMDHWKHCIDT-UHFFFAOYSA-N 0.39 KDR,FLT1,FGF2,PDGFRB,EPHB2 KDR,FLT1,FGF2,PDGFRB,EPHB2 PC00112 PC00207 signaling molecule signaling molecule
+GDSC.1050 O1CCN(CC1)CCCOc1c(OC)cc2c(ncnc2Nc2ccc(NC(=O)c3ccccc3)cc2)c1 CHEMBL202721 OGNYUTNQZVRGMN-UHFFFAOYSA-N 0.29 AURKA,AURKB,CDK1,PLK1 AURKA,AURKB,CDK1,PLK1 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+GDSC.1175 Fc1cc2[nH]c(c3c2c(C(=O)NCC3)c1)c1ccc(cc1)CNC CHEMBL1173055 HMABYWSNWIZPAG-UHFFFAOYSA-N 0.69 PARP1 PARP1 unknown
+GDSC.1069 S(CCCCCOc1c(=O)cc(oc1)CN1CCOCC1)c1c2c(ncc1)cc(cc2)C(F)(F)F CHEMBL1186585 MIDUFIRTIFUTQA-UHFFFAOYSA-N 0.27 unknown
+GDSC.1023 O=C1Nc2c(nccc2)/C/1=C/c1c2c(n(c1)C)cccc2 CHEMBL1516890 NXNQLECPAXXYTR-UHFFFAOYSA-N 0.69 unknown
+GDSC.221 s1c(c(nc1CC)c1cc(ccc1)C)c1cc(NC(=O)c2ccccc2)ncc1 CHEMBL363648 HEKAIDKUDLCBRU-UHFFFAOYSA-N 0.45 MARK3,MAPK11,MAPK8,MAP3K1,MAPK12 MARK3,MAPK11,MAPK8,MAP3K1,MAPK12 PC00167 PC00220 transferase transferase
+GDSC.154 Clc1c(c2nc(NCCNc3ncc(cc3)C#N)ncc2c2[nH]c(cn2)C)ccc(Cl)c1 unknown
+GDSC.1241 Clc1c(c2nc(NCCNc3ncc(cc3)C#N)ncc2c2[nH]c(cn2)C)ccc(Cl)c1 unknown
+GDSC.310 O1CCN(CC1)c1nc(nc2c1oc1ncccc21)c1cc(NC(=O)c2ccc(nc2)N)ccc1 CHEMBL2178735 YBPIBGNBHHGLEB-UHFFFAOYSA-N 0.41 unknown
+GDSC.304 [nH]1c(nc(c1c1nc(ccc1)C)c1cc2nccnc2cc1)C(C)(C)C CHEMBL401570 DKPQHFZUICCZHF-UHFFFAOYSA-N 0.57 TGFBR1 TGFBR1 PC00205,PC00035 PC00220,PC00197 transferase,receptor multiple
+GDSC.167 FC(F)(F)c1nn(c(c2cc3c(c4c(cc3)cccc4)cc2)c1)c1ccc(NC(=O)CN)cc1 CHEMBL1830590 POMAIVHQLYPPAL-UHFFFAOYSA-N 0.33 unknown
+GDSC.292 s1c(Nc2cc(NC(=O)c3ccc(CN4CCN(CC4)C)cc3)ccc2C)nc(c1)c1cccnc1 CHEMBL1908391 WJEOLQLKVOPQFV-UHFFFAOYSA-N 0.36 ABL1,FLT4,MET,CDC42BPG,TNNI3K ABL1,FLT4,MET,CDC42BPG,TNNI3K PC00167 PC00220 transferase transferase
+GDSC.1037 Ic1c(NCCCNC(=O)c2sccc2)nc(Nc2cc(NC(=O)N3CCCC3)ccc2)nc1 CHEMBL577784 VAVXGGRQQJZYBL-UHFFFAOYSA-N 0.21 PDPK1,ULK1,ULK2,PDK1 PDPK1,ULK1,ULK2,PDK1 PC00167,PC00193 PC00220,PC00220 transferase,transferase multiple
+GDSC.194 O1CCN(CC1)Cc1ccc(c2/c(=C/3\C=C(C(C)C)C(=CC3=O)O)/o[nH]c2C(=O)NCC)cc1 CHEMBL3900791 SWDZPNJZKUGIIH-QQTULTPQSA-N 0.56 unknown
+GDSC.207 s1c(nc2c1cccc2)C(c1nc(NCCc2cccnc2)ncc1)C#N CHEMBL406703 RCYPVQCPYKNSTG-UHFFFAOYSA-N 0.55 MAPK8,MAPK10,CHEK1,PRKCA,CCNA2 MAPK8,MAPK10,CHEK1,PRKCA,CCNA2 PC00167,PC00061,PC00219,PC00050,PC00138 PC00220,PC00060,PC00219,PC00060,PC00095 transferase,calcium-binding protein,transfer/carrier protein,calcium-binding protein,enzyme modulator multiple
+GDSC.199 S(=O)(=O)(N)c1c(ccc(Nc2nc(N(c3cc4nn(c(c4cc3)C)C)C)ccn2)c1)C CHEMBL477772 CUIHSIWYWATEQL-UHFFFAOYSA-N 0.49 FLT3,EGFR,ABL1,BRSK1,CAMKK2 FLT3,EGFR,ABL1,BRSK1,CAMKK2 PC00167 PC00220 transferase transferase
+GDSC.268 O=C1c2n(c([n+](c2C(=O)c2c1cccc2)Cc1nccnc1)C)CCOC unknown
+GDSC.1498 Brc1cc(Cl)c(Nc2c(cc3n(cnc3c2F)C)C(=O)NOCCO)cc1 CHEMBL1614701 CYOHGALHFOKKQC-UHFFFAOYSA-N 0.39 MAP3K2,PLK2,PIM2,CIT,STK38 MAP3K2,PLK2,PIM2,CIT,STK38 PC00050,PC00167,PC00219,PC00061 PC00060,PC00220,PC00219,PC00060 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein multiple
+GDSC.86 O(C[C@@H](N)Cc1c2c([nH]c1)cccc2)c1cc(c2cc3c(n[nH]c3C)cc2)cnc1 CHEMBL1970903 YWTBGJGMTBHQTM-UHFFFAOYSA-N 0.4 unknown
+GDSC.1032 Clc1cc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN(C)C)cc23)ccc1F CHEMBL2347958 ULXXDDBFHOBEHA-QDLOVBKTSA-N 0.46 unknown
+GDSC.1377 Clc1cc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN(C)C)cc23)ccc1F CHEMBL2347958 ULXXDDBFHOBEHA-QDLOVBKTSA-N 0.46 unknown
+GDSC.171 O=c1n(C2CCN(CC2)Cc2ccc(cc2)c2nc3c(nc2c2ccccc2)cc2nc[nH]c2c3)c2c([nH]1)cccc2 CHEMBL258844 BIWGYFZAEWGBAL-UHFFFAOYSA-N 0.26 AKT1,AKT2,ACP1 AKT1,AKT2,ACP1 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+GDSC.228 O=c1n(C2CCN(CC2)Cc2ccc(cc2)c2nc3c(nc2c2ccccc2)cc2nc[nH]c2c3)c2c([nH]1)cccc2 CHEMBL258844 BIWGYFZAEWGBAL-UHFFFAOYSA-N 0.26 AKT1,AKT2,ACP1 AKT1,AKT2,ACP1 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+GDSC.178 O(c1cc(c2nc(n3c(ncc3)c2)Nc2ncccc2C(=O)N)ccc1OC)C CHEMBL1190711 JWQOJVOKBAAAAR-UHFFFAOYSA-N 0.52 SYK SYK unknown
+GDSC.38 Clc1c(Nc2ncnc3c2c(OC2CCOCC2)cc(OCCN2CCN(CC2)C)c3)c2OCOc2cc1 CHEMBL217092 OUKYUETWWIPKQR-UHFFFAOYSA-N 0.45 SRC,YES1,LCK,ABL1,KIT SRC,YES1,LCK,ABL1,KIT unknown
+GDSC.1028 Fc1c(c2nc(N(c3c(F)cccc3F)C(=O)N)ccc2C(=O)N)ccc(F)c1 CHEMBL1090090 FYSRKRZDBHOFAY-UHFFFAOYSA-N 0.65 MAPK14,MAPK11,ACVR2B,MAPK10,MAPK9 MAPK14,MAPK11,ACVR2B,MAPK10,MAPK9 PC00167,PC00205,PC00035 PC00220,PC00220,PC00197 transferase,transferase,receptor multiple
+GDSC.1046 Clc1c(c2c3c(c4c([nH]c5c4cc(O)cc5)c2)c(=O)[nH]c3=O)cccc1 CHEMBL379975 DPEXRCOBPACFOO-UHFFFAOYSA-N 0.44 CHEK1,WEE1,SRC CHEK1,WEE1,SRC PC00167 PC00220 transferase transferase
+GDSC.62 Clc1cc([C@H](O)CNC2=CC=NC(=O)/C/2=c\2/[nH]c3c([nH]2)cc(N2CCOCC2)cc3C)ccc1 unknown
+GDSC.1091 Clc1cc([C@H](O)CNC2=CC=NC(=O)/C/2=c\2/[nH]c3c([nH]2)cc(N2CCOCC2)cc3C)ccc1 unknown
+GDSC.290 O(CC1CC1)C1=CC=CC(=O)/C/1=c/1\[nH]c(N)c(c(C2CCNCC2)c1)C#N unknown
+GDSC.1039 O1[C@H]([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](O)[C@@H]1Oc1c(oc2c(c1=O)c(O)cc(O)c2)c1ccc(O)cc1)C CHEMBL3356434 SXOZSDJHGMAEGZ-PATWHGEKSA-N 0.36 unknown
+GDSC.6 Clc1c(CS(=O)(=O)c2cc3/C(=C/c4[nH]c(c(C(=O)N5[C@@H](CN6CCCC6)CCC5)c4C)C)/C(=O)Nc3cc2)c(Cl)ccc1 CHEMBL3392440 OYONTEXKYJZFHA-LFVJCYFKSA-N 0.3 unknown
+GDSC.1022 s1c(C(=O)N[C@H]2CCCNC2)c(NC(=O)N)cc1c1cc(F)ccc1 CHEMBL2041933 IAYGCINLNONXHY-LBPRGKRZSA-N 0.67 CHEK1,KCNH2,CHEK2 CHEK1,KCNH2,CHEK2 PC00167 PC00220 transferase transferase
+GDSC.293 S=C(N1CCN(CC1)c1ncnc2c1oc1c2cccc1)NCc1cc2OCOc2cc1 CHEMBL2103851 FOFDIMHVKGYHRU-UHFFFAOYSA-N 0.48 AXL AXL unknown
+GDSC.1061 O(c1ccc(c2[nH]c(=c3cc[nH]cc3)/c(=c\3/cc4CCC(=c4cc3)N=O)/n2)cc1)CCN(C)C unknown
+GDSC.1038 s1c2c(c3c4oc(N5CCOCC5)cc(=O)c4ccc3)cccc2c2c1cccc2 CHEMBL188678 JAMULYFATHSZJM-UHFFFAOYSA-N 0.37 PRKDC,MTOR,KCNH2,ATR,PIK3CA PRKDC,MTOR,KCNH2,ATR,PIK3CA PC00167,PC00172,PC00171,PC00197,PC00137 PC00220,PC00220,PC00171,PC00197,PC00220 transferase,transferase,nucleic acid binding,receptor,transferase multiple
+GDSC.219 Clc1c(C(=O)Nc2c([nH]nc2)C(=O)NC2CCNCC2)c(Cl)ccc1 unknown
+GDSC.60 O=C1N(c2c(N(C3CCCC3)[C@@H]1CC)nc(nc2)Nc1c(OC)cc(C(=O)NC2CCN(CC2)C)cc1)C CHEMBL3609305 XQVVPGYIWAGRNI-QFIPXVFZSA-N 0.57 unknown
+GDSC.230 Fc1c(NC(=O)C2=C(NC(=O)CC2c2ccc(cc2)C(F)(F)F)C)cc2c([nH]nc2)c1 CHEMBL375312 OLIIUAHHAZEXEX-UHFFFAOYSA-N 0.54 ROCK1 ROCK1 PC00167 PC00220 transferase transferase
+GDSC.182 O(c1/c(=C/c2[nH]c(cc2C)C)/[nH]/c(=C/2\N=c3c(=C2)cccc3)/c1)C unknown
+GDSC.1047 Clc1ccc([C@H]2N(C(=N[C@H]2c2ccc(Cl)cc2)c2c(OC(C)C)cc(OC)cc2)C(=O)N2CCNC(=O)C2)cc1 CHEMBL2152332 BDUHCSBCVGXTJM-IZLXSDGUSA-N 0.39 MDM2 MDM2 PC00077 PC00171 nucleic acid binding nucleic acid binding
+GDSC.1149 S(=O)(=O)(c1c(C(C)(C)C)cccc1)c1ccc(NC(=O)c2cc(Cc3c(C(C)C)cccc3)c(O)c(O)c2O)cc1 CHEMBL217354 PQAPVTKIEGUPRN-UHFFFAOYSA-N 0.18 MCL1,BCL2,BCL2L1 MCL1,BCL2,BCL2L1 PC00207 PC00207 signaling molecule signaling molecule
+GDSC.277 Fc1c(NC(=O)Nc2ccc(c3c4c([nH]nc4N)ccc3)cc2)cc(cc1)C CHEMBL223360 MPVGZUGXCQEXTM-UHFFFAOYSA-N 0.41 MERTK,MET,STK4,STK3,MUSK MERTK,MET,STK4,STK3,MUSK unknown
+GDSC.263 n12nc(c(c1cccc2)c1nnc2n[nH]c(N)c2c1)c1ccccc1 unknown
+GDSC.1133 [nH]1c2c(c(CCNc3ccc(Nc4ccncc4)cc3)c1)cccc2 CHEMBL2137530 CEGSUKYESLWKJP-UHFFFAOYSA-N 0.47 unknown
+GDSC.193 O(c1c(OC)cc(Cc2c(nc(nc2)N)N)cc1)Cc1ccc(OC)cc1 CHEMBL261849 MYQAUKPBNJWPIE-UHFFFAOYSA-N 0.66 CAMK4,CAMKK1,EPHA1,EPHA2,MERTK CAMK4,CAMKK1,EPHA1,EPHA2,MERTK PC00167,PC00166 PC00220,PC00085 transferase,cytoskeletal protein multiple
+GDSC.1043 O(c1c(CC(=O)Nc2nc(OCC)c(c(N)c2)C#N)cc(OC)cc1)C CHEMBL210618 KQMPRSZTUSSXND-UHFFFAOYSA-N 0.78 MAPK8,MAPK9,MAPK10 MAPK8,MAPK9,MAPK10 PC00167 PC00220 transferase transferase
+GDSC.238 Fc1c2c(=O)n(c(nc2ccc1)[C@@H](Nc1ncnc2nc[nH]c12)CC)c1ccccc1 unknown
+GDSC.37 Clc1c([C@H](Oc2cc(c3cn(nc3)C3CCNCC3)cnc2N)C)c(Cl)ccc1F CHEMBL1825141 KTEIFNKAUNYNJU-LBPRGKRZSA-N 0.53 MET MET unknown
+GDSC.91 S(=O)(=O)(c1c(COc2cc(sc2C#N)n2c3c(nc2)cc(OC)c(OC)c3)cccc1)C CHEMBL373751 LDTAHRLHGHFHKP-UHFFFAOYSA-N 0.4 IKBKE,IKBKB,PLK1,CHUK,TBK1 IKBKE,IKBKB,PLK1,CHUK,TBK1 PC00167 PC00220 transferase transferase
+GDSC.262 Clc1cc([C@H](NC(=O)c2[nH]cc(c2)c2nc(Nc3c(Cl)cc(F)cc3)ncc2C)CO)ccc1 CHEMBL576048 ZSHFRMIXWYVCCL-OAQYLSRUSA-N 0.27 MAPK1,CCNA2,GSK3B,AURKA MAPK1,CCNA2,GSK3B,AURKA PC00167,PC00138 PC00220,PC00095 transferase,enzyme modulator multiple
+GDSC.185 OC1(CC(C1)c1n2c(c(n1)c1cc3nc(ccc3cc1)c1ccccc1)c(ncc2)N)C CHEMBL1996234 PKCDDUHJAFVJJB-UHFFFAOYSA-N 0.44 unknown
+GDSC.223 FC(F)c1n(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c2c(n1)cccc2 CHEMBL586702 HGVNLRPZOWWDKD-UHFFFAOYSA-N 0.64 PIK3CA,PIK3CD,PIK3C2B,PIK3C2A,MTOR PIK3CA,PIK3CD,PIK3C2B,PIK3C2A,MTOR PC00137,PC00167,PC00172,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+GDSC.1029 O=C(Nc1cc2NCC(c2cc1)(C)C)c1c(NCc2ccncc2)nccc1 CHEMBL572881 RAHBGWKEPAQNFF-UHFFFAOYSA-N 0.63 ZAP70,MELK,NEK7,RIPK1,FLT3 ZAP70,MELK,NEK7,RIPK1,FLT3 PC00167,PC00193 PC00220,PC00220 transferase,transferase multiple
+GDSC.29 O=C(Nc1cc(Nc2cc3c(ncn(c3=O)C)cc2)c(cc1)C)c1cc(C(C)(C)C#N)ccc1 CHEMBL2144069 ZGBGPEDJXCYQPH-UHFFFAOYSA-N 0.44 BRAF,RAF1 BRAF,RAF1 unknown
+GDSC.1372 Ic1cc(F)c(Nc2n(c(=O)c(c3n(c(=O)n(C4CC4)c(=O)c23)c2cc(NC(=O)C)ccc2)C)C)cc1 CHEMBL2103875 LIRYPHYGHXZJBZ-UHFFFAOYSA-N 0.33 unknown
+GDSC.158 S(=O)(=O)(N(c1ncccc1CNc1nc(Nc2cc3CC(=O)Nc3cc2)ncc1C(F)(F)F)C)C CHEMBL1084546 MZDKLVOWGIOKTN-UHFFFAOYSA-N 0.44 PTK2B,PTK2,CYP3A4 PTK2B,PTK2,CYP3A4 PC00177 PC00176 oxidoreductase oxidoreductase
+GDSC.222 Brc1c(NCCc2[nH]cnc2)nc(Nc2cc(NC(=O)N3CCCC3)ccc2)nc1 CHEMBL3916849 DMMILYKXNCVKOJ-UHFFFAOYSA-N 0.41 PDPK1 PDPK1 unknown
+GDSC.56 O(C(=O)N(c1nc(Nc2ccc(N3CCN(CC3)C)cc2)ncc1)c1c(OC)cc(OC)cc1)c1c(cccc1C)C CHEMBL213100 NBTNHSGBRGTFJS-UHFFFAOYSA-N 0.28 LCK,KDR,MAPK14,SRC LCK,KDR,MAPK14,SRC PC00167 PC00220 transferase transferase
+GDSC.1018 O=C(N)c1c2nc([nH]c2ccc1)[C@@]1(NCCC1)C CHEMBL521880 JNAHVYVRKWKWKQ-UHFFFAOYSA-N 0.74 PARP1 PARP1 unknown
+GDSC.1057 O=c1n(c2c(n1C)cnc1c2cc(cc1)c1cc2c(nc1)cccc2)c1ccc(C(C)(C)C#N)cc1 CHEMBL1879463 JOGKUKXHTYWRGZ-UHFFFAOYSA-N 0.32 MTOR,PIK3CA,PIK3CB,PIK3CG,PIK3CD MTOR,PIK3CA,PIK3CB,PIK3CG,PIK3CD PC00167,PC00172,PC00137,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+GDSC.35 Clc1c(nc(Nc2c(OC)cc(N3CCC(N4CCN(CC4)C)CC3)cc2)nc1)Nc1c(S(=O)(=O)C(C)C)cccc1 CHEMBL509032 QQWUGDVOUVUTOY-UHFFFAOYSA-N 0.34 AURKC,CAMK2D,CSNK2A2,ERBB3,FES AURKC,CAMK2D,CSNK2A2,ERBB3,FES PC00167 PC00220 transferase transferase
+GDSC.127 O1CCN(CC1)CCOc1ccc(cc1)C(=O)Nc1cc(Oc2ncc3nc(n(c3c2)CC)c2nonc2N)ccc1 CHEMBL220241 YOVNFNXUCOWYSG-UHFFFAOYSA-N 0.25 ROCK1,RPS6KA1,AKT1,AKT2,ROCK2 ROCK1,RPS6KA1,AKT1,AKT2,ROCK2 PC00050,PC00167,PC00219,PC00061 PC00060,PC00220,PC00219,PC00060 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein multiple
+GDSC.1192 O1CCN(CC1)CCOc1ccc(cc1)C(=O)Nc1cc(Oc2ncc3nc(n(c3c2)CC)c2nonc2N)ccc1 CHEMBL220241 YOVNFNXUCOWYSG-UHFFFAOYSA-N 0.25 ROCK1,RPS6KA1,AKT1,AKT2,ROCK2 ROCK1,RPS6KA1,AKT1,AKT2,ROCK2 PC00050,PC00167,PC00219,PC00061 PC00060,PC00220,PC00219,PC00060 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein multiple
+GDSC.64 ClCC(=O)c1n(CCCO)c2ncnc(N)c2c1c1ccc(cc1)C CHEMBL515416 PELFTNQHGSITLB-UHFFFAOYSA-N 0.52 FYN FYN unknown
+GDSC.1529 S(=O)(=O)(OC[C@@H]1C[C@@H](n2c3ncnc(N[C@H]4CCc5c4cccc5)c3cc2)C[C@@H]1O)N CHEMBL3936601 MPUQHZXIXSTTDU-LTDCPUDJSA-N 0.53 unknown
+GDSC.306 S(=O)(=O)(NC(C)(C)C)c1cc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)ccc1 CHEMBL1287853 JOOXLOJCABQBSG-UHFFFAOYSA-N 0.35 EPHA6,CDK4,FLT4,CHUK,ABL1 EPHA6,CDK4,FLT4,CHUK,ABL1 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+GDSC.326 O(C[C@H]1CCCNC1)c1c2n(c(nc2c(nc1)C#CC(O)(C)C)c1nonc1N)CC CHEMBL2140607 KGPGFQWBCSZGEL-UHFFFAOYSA-N 0.52 unknown
+GDSC.295 FC(F)(F)c1cc(NC(=O)c2cc(Nc3nc(nc4n(ncc34)C)c3cccnc3)c(cc2)C)ccc1 CHEMBL3752910 ZCCPLJOKGAACRT-UHFFFAOYSA-N 0.32 unknown
+GDSC.45 O=C(N[C@@H](CC(C)C)C(=O)NC(CCCC)C=O)[C@H](NC(=O)OCc1ccccc1)CC(C)C unknown
+GDSC.1058 S(=O)(=O)(N1CCN(CC1)Cc1sc2c(N3CCOCC3)nc(nc2c1)c1c2c([nH]nc2)ccc1)C CHEMBL521851 LHNIIDJUOCFXAP-UHFFFAOYSA-N 0.43 ANKK1,EPHA5,MYLK3,PKMYT1,GRK4 ANKK1,EPHA5,MYLK3,PKMYT1,GRK4 PC00167 PC00220 transferase transferase
+GDSC.1527 S(=O)(=O)(N1CCN(CC1)Cc1sc2c(N3CCOCC3)nc(nc2c1)c1c2c([nH]nc2)ccc1)C CHEMBL521851 LHNIIDJUOCFXAP-UHFFFAOYSA-N 0.43 ANKK1,EPHA5,MYLK3,PKMYT1,GRK4 ANKK1,EPHA5,MYLK3,PKMYT1,GRK4 PC00167 PC00220 transferase transferase
+GDSC.63 S(c1cc(C(=O)N2CCN(CC2)C(=O)C)c(OC)cc1C)c1sc(NC(=O)c2ccc(CNC(C(C)C)C)cc2)nc1 unknown
+GDSC.286 S(=O)(c1ccc(c2[nH]c(c(n2)c2cc3c(cc2)cc(OC)cc3)c2ccncc2)cc1)C unknown
+GDSC.1017 Fc1c(C(=O)N2CCN(C(=O)C3CC3)CC2)cc(Cc2n[nH]c(=O)c3c2cccc3)cc1 CHEMBL521686 FDLYAMZZIXQODN-UHFFFAOYSA-N 0.68 PARP1,PARP2,TNKS,TNKS2 PARP1,PARP2,TNKS,TNKS2 unknown
+GDSC.1495 Fc1c(C(=O)N2CCN(C(=O)C3CC3)CC2)cc(Cc2n[nH]c(=O)c3c2cccc3)cc1 CHEMBL521686 FDLYAMZZIXQODN-UHFFFAOYSA-N 0.68 PARP1,PARP2,TNKS,TNKS2 PARP1,PARP2,TNKS,TNKS2 unknown
+GDSC.1371 Clc1cc2c(C(=O)c3c(F)c(NS(=O)(=O)CCC)ccc3F)c[nH]c2nc1 CHEMBL1230020 YZDJQTHVDDOVHR-UHFFFAOYSA-N 0.6 DMPK,PIK3CA,LRRK2,RET,FLT3 DMPK,PIK3CA,LRRK2,RET,FLT3 PC00061,PC00167,PC00219,PC00050,PC00137 PC00060,PC00220,PC00219,PC00060,PC00220 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein,transferase multiple
+GDSC.273 O(CCCCCCC(=O)NO)c1cc2c(ncnc2Nc2cc(ccc2)C#C)cc1OC CHEMBL598611 GGLLZEGVMRMANJ-UHFFFAOYSA-N 0.18 ERBB2,EGFR ERBB2,EGFR unknown
+GDSC.328 FC(F)(F)c1nn(c2CC(CC(=O)c12)(C)C)c1cc(NC2CCC(O)CC2)c(cc1)C(=O)N CHEMBL561224 ZFVRYNYOPQZKDG-XBXGTLAGSA-N 0.64 unknown
+GDSC.1033 Clc1c(ccc(S(=O)(=O)C)c1)C(=O)Nc1cc(c(Cl)cc1)c1ncccc1 CHEMBL473417 BPQMGSKTAYIVFO-UHFFFAOYSA-N 0.66 SMO,ALB,SHH SMO,ALB,SHH PC00021,PC00207,PC00191 PC00197,PC00095,PC00207 receptor,enzyme modulator,signaling molecule multiple
+GDSC.184 Fc1ncc(NC(=O)[C@]2(N(CCC2)c2nc(Nc3n[nH]c(C4CC4)c3)c3n(n2)ccc3)C)cc1 CHEMBL575448 LQVXSNNAFNGRAH-QHCPKHFHSA-N 0.38 IGF1R IGF1R unknown
+GDSC.54 OC1CCC(Nc2nc(Nc3cc4c(n(Cc5ccccc5)cc4)cc3)nc(NCC)c2)CC1 CHEMBL1242367 YVXCDLCJCIDFHE-DKXQDJALSA-N 0.29 CDK1,CCNB1,CCNE1,CDK5,CDK6 CDK1,CCNB1,CCNE1,CDK5,CDK6 PC00167,PC00138,PC00168 PC00220,PC00095,PC00220 transferase,enzyme modulator,transferase multiple
+GDSC.155 FC(F)(F)c1c(CN2CCN(CC2)C)ccc(NC(=O)c2cc(c(cc2)C)C#Cc2n3ncccc3nc2)c1 CHEMBL1171837 PHXJVRSECIGDHY-UHFFFAOYSA-N 0.39 GSK3B,KDR,FGFR1,SRC,RET GSK3B,KDR,FGFR1,SRC,RET PC00167 PC00220 transferase transferase
+GDSC.254 s1c2c(n3c1nc(c3)c1ccc(NC(=O)Nc3noc(C(C)(C)C)c3)cc1)ccc(OCCN1CCOCC1)c2 CHEMBL576982 CVWXJKQAOSCOAB-UHFFFAOYSA-N 0.26 PTK2B,SIK1,STK32C,ANKK1,EPHA5 PTK2B,SIK1,STK32C,ANKK1,EPHA5 PC00050,PC00167,PC00219,PC00061 PC00060,PC00220,PC00219,PC00060 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein multiple
+GDSC.271 O(Cc1ccc(OC(=O)/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)cc1)C(=O)CCC CHEMBL471364 GDELUZOQMHQHNF-PFLGVXPYSA-N 0.15 unknown
+GDSC.276 O(C(C)(C)C)C(=O)Nc1ccc(c2onc(C(=O)NCCCCCCC(=O)NO)c2)cc1 CHEMBL511749 WWGBHDIHIVGYLZ-UHFFFAOYSA-N 0.25 HDAC1,HDAC2,HDAC3,HDAC8,HDAC6 HDAC1,HDAC2,HDAC3,HDAC8,HDAC6 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+GDSC.1053 O=c1n2c(n[nH]1)c1c(nc(c3ccc(C4(N)CCC4)cc3)c(c1)c1ccccc1)cc2 CHEMBL1079175 ULDXWLCXEDXJGE-UHFFFAOYSA-N 0.47 AKT1,AKT2 AKT1,AKT2 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+GDSC.1011 Clc1ccc(C2=C(CC(CC2)(C)C)CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2cc(S(=O)(=O)C(F)(F)F)c(N[C@H](CCN3CCOCC3)CSc3ccccc3)cc2)cc1 CHEMBL443684 JLYAXFNOILIKPP-KXQOOQHDSA-N 0.1 unknown
+GDSC.177 OC(=O)c1c(C2CCCC2)cc(c2c3c([nH]c2)ncc(c3)c2ccccc2)cc1 CHEMBL558642 WVSBGSNVCDAMCF-UHFFFAOYSA-N 0.44 SGK1 SGK1 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+GDSC.249 Fc1ccc(NC(=O)C2(CC2)C(=O)Nc2ccc(Oc3c4c(ncc3)cc(OC)c(OC)c4)cc2)cc1 CHEMBL2105717 ONIQOQHATWINJY-UHFFFAOYSA-N 0.31 KIT,KDR,MET,RET,TEK KIT,KDR,MET,RET,TEK unknown
+GDSC.202 S(=O)(=O)(N1CCN(C2CCN(CC2)c2c(CC)cc(Nc3nc(c4n5c(nc4c4cc(c(OC)cc4)C(=O)Nc4c(F)cccc4F)cccc5)ccn3)c(OC)c2)CC1)C CHEMBL466397 MOSKATHMXWSZTQ-UHFFFAOYSA-N 0.13 INSR,IGF1R,AURKB,LCK,EGFR INSR,IGF1R,AURKB,LCK,EGFR PC00167 PC00220 transferase transferase
+GDSC.206 n1(ncc(c1)c1ncnc2[nH]ccc12)[C@@H](C1CCCC1)CC#N CHEMBL2002099 HFNKQEVNSGCOJV-UHFFFAOYSA-N 0.8 unknown
+GDSC.283 S(=O)(=O)(Nc1cc(c2cc3c(nccc3c3ccnnc3)cc2)cnc1OC)c1c(F)cc(F)cc1 CHEMBL1236962 CGBJSGAELGCMKE-UHFFFAOYSA-N 0.35 PIK3CD,PIK3CA,PIK3CG,PIK3CB,MTOR PIK3CD,PIK3CA,PIK3CG,PIK3CB,MTOR PC00137,PC00167,PC00172,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+GDSC.294 S(=O)(=O)(C(C)C)c1c(Nc2c3c(nc(Nc4c(OC)cc(N5CCC(O)CC5)cc4)c2)[nH]cc3)cccc1 unknown
+GDSC.157 Fc1cc(N2CCOCC2)cc(c1)c1nc(Nc2ccc(n3nc(N4CCOCC4)nc3)cc2)ncc1 unknown
+GDSC.1143 Clc1c(Nc2c(S(=O)(=O)C(C)C)cccc2)nc(Nc2c(OC)cc(N3CCC(CC3)C(=O)N)cc2)nc1N CHEMBL3392893 IMEGLYUXMGWVQA-UHFFFAOYSA-N 0.29 unknown
+GDSC.1142 S(=O)(=O)(C(C)C)c1c(Nc2c3c([nH]cc3)nc(Nc3ncc(cc3)C(=O)NC)c2)cccc1 unknown
+GDSC.300 s1c2n(c3nc(N4CCCN(CC4)C)ccc3c(=O)c2C(=O)NCc2ncc(nc2)C)c2c1cccc2 unknown
+GDSC.1059 O1C[C@@H](N(CC1)c1nc(N2[C@H](COCC2)C)nc2nc(ccc12)c1cc(c(OC)cc1)CO)C CHEMBL3693562 KVLFRAWTRWDEDF-DLBZAZTESA-N 0.61 unknown
+GDSC.252 O=C(Nc1cc(Nc2nc(NC3CCC(N(C)C)CC3)nc3n(C(C)C)cnc23)ccc1)C=C CHEMBL3184322 DGEBYERMQBTMHV-UHFFFAOYSA-N 0.42 unknown
+GDSC.1158 O=C1N(c2c(N(C3CCCC3)CC1)nc(nc2)Nc1c(OC)cc(C(=O)NC2CCN(CC2)C)cc1)C(C)C CHEMBL1715984 VIJIVCXRKDRGGA-UHFFFAOYSA-N 0.55 unknown
+GDSC.308 Fc1cc(NC(=O)C2(CC2)C(=O)Nc2ccc(F)cc2)ccc1Oc1c2c(ncc1)cc(OCCCN1CCOCC1)c(OC)c2 CHEMBL1230609 CXQHYVUVSFXTMY-UHFFFAOYSA-N 0.15 MET,FLT3,KDR,MST1R,FLT1 MET,FLT3,KDR,MST1R,FLT1 unknown
+GDSC.156 O1CCN(CC1)c1nc2n(cc(cc2[C@H](Nc2c(cccc2)C(=O)O)C)C)c(=O)c1 CHEMBL3979323 IRTDIKMSKMREGO-HNNXBMFYSA-N 0.67 unknown
+GDSC.1066 O1CCN(CC1)c1nc2n(cc(cc2[C@H](Nc2c(cccc2)C(=O)O)C)C)c(=O)c1 CHEMBL3979323 IRTDIKMSKMREGO-HNNXBMFYSA-N 0.67 unknown
+GDSC.225 Clc1c(NC(=O)c2ccc(Nc3nc(Nc4ccc(CC(=O)N5CCN(CC5)CC)cc4)ncc3F)cc2)cccc1 CHEMBL502124 AKSIZPIFQAYJGF-UHFFFAOYSA-N 0.23 AURKA,AURKB,AURKC AURKA,AURKB,AURKC PC00167 PC00220 transferase transferase
+GDSC.291 Clc1cc(NCc2nnn(C3CCN(CC3)CC)c2)cc2c1ncc(c2Nc1cc(Cl)c(F)cc1)C#N CHEMBL527026 PHNZIIMWDVXPGG-UHFFFAOYSA-N 0.29 MAP3K8 MAP3K8 unknown
+GDSC.1014 Ic1cc(F)c(Nc2c(NS(=O)(=O)C3(CC3)C[C@H](O)CO)c(OC)cc(F)c2F)cc1 CHEMBL3349342 RDSACQWTXKSHJT-UHFFFAOYSA-N 0.34 unknown
+GDSC.1526 Ic1cc(F)c(Nc2c(NS(=O)(=O)C3(CC3)C[C@H](O)CO)c(OC)cc(F)c2F)cc1 CHEMBL3349342 RDSACQWTXKSHJT-UHFFFAOYSA-N 0.34 unknown
+GDSC.299 OC(=O)C1CCC(CC1)c1n2[nH]cnc(N)c2/c(=C\2/N=c3c(=C2)cccc3OC)/n1 unknown
+GDSC.1052 S1/C(=C/c2cc3c(nccc3)cc2)/C(=O)N=C1NCc1sccc1 CHEMBL261644 XOLMRFUGOINFDQ-MHWRWJLKSA-N 0.72 unknown
+GDSC.1373 s1c(nc(c1c1nc(ncc1)N)c1c(F)c(NS(=O)(=O)c2c(F)cccc2F)ccc1)C(C)(C)C CHEMBL2028663 BFSMGDJOXZAERB-UHFFFAOYSA-N 0.37 BRAF,RAF1,TGFBR1,ARAF BRAF,RAF1,TGFBR1,ARAF PC00205,PC00035 PC00220,PC00197 transferase,receptor multiple
+GDSC.152 O(c1cc2c(n3nc(nc3N)c3ncccc3)ncnc2cc1OC)C CHEMBL2143829 ILBRKJBKDGCSCB-UHFFFAOYSA-N 0.59 ATM ATM PC00167,PC00172,PC00171 PC00220,PC00220,PC00171 transferase,transferase,nucleic acid binding multiple
+GDSC.1239 Clc1c2C(O)(CC(=O)c3ccc(OC)cc3)C(=O)Nc2c(Cl)cc1 CHEMBL2011500 HLXSCTYHLQHQDJ-UHFFFAOYSA-N 0.81 ETV1,ERG ETV1,ERG PC00171,PC00246,PC00207 PC00171,PC00218,PC00207 nucleic acid binding,transcription factor,signaling molecule multiple
+GDSC.1259 Fc1cc2=N[C@@H]([C@H](c3[nH][nH]c(=O)c(c23)c1)c1n(ncn1)C)c1ccc(F)cc1 unknown
+GDSC.301 O=C(N1C(c2[nH]nc(NC(=O)CC(C)C)c2C1)(C)C)C1CCN(CC1)C CHEMBL1230607 HUXYBQXJVXOMKX-UHFFFAOYSA-N 0.86 CCNH,ALK,CCNB1,CCNA2,CCNE1 CCNH,ALK,CCNB1,CCNA2,CCNE1 PC00138,PC00147,PC00217 PC00095,PC00171,PC00218 enzyme modulator,nucleic acid binding,transcription factor multiple
+GDSC.245 O(CCCN1CCCC1)c1cc2nc(nc(NC3CCN(CC3)C(C)C)c2cc1OC)C1CCCCC1 CHEMBL1231795 QOECJCJVIMVJGX-UHFFFAOYSA-N 0.4 EHMT1 EHMT1 unknown
+GDSC.1236 O(CCCN1CCCC1)c1cc2nc(nc(NC3CCN(CC3)C(C)C)c2cc1OC)C1CCCCC1 CHEMBL1231795 QOECJCJVIMVJGX-UHFFFAOYSA-N 0.4 EHMT1 EHMT1 unknown
+GDSC.257 O=C1N(c2c(N(C3CCCC3)C(C1)C)nc(nc2)Nc1c(OC)cc(C(=O)NC2CCN(CC2)C)cc1)C unknown
+GDSC.1164 OC1CCN(CC1)c1cc(OCC)c(Nc2nc3n(c4c(c(=O)n(c3cn2)C)cccc4)C)cc1 CHEMBL1673046 QAPAJIZPZGWAND-UHFFFAOYSA-N 0.57 MAPK7 MAPK7 PC00167 PC00220 transferase transferase
+GDSC.106 O(c1cc(N2CCN(CC2)C)ccc1Nc1nc2n(c3c(c(=O)n(c2cn1)C)cccc3)C)C CHEMBL1673039 DDTPGANIPBKTNU-UHFFFAOYSA-N 0.64 MAPK7,DCLK1,DCLK2,TNK1,TNK2 MAPK7,DCLK1,DCLK2,TNK1,TNK2 PC00167 PC00220 transferase transferase
+GDSC.205 Clc1ccc(S(=O)(=O)N([C@H](CCC(F)(F)F)C(=O)N)Cc2c(F)cc(cc2)c2ncon2)cc1 CHEMBL1090771 XEAOPVUAMONVLA-QGZVFWFLSA-N 0.43 unknown
+GDSC.1072 Clc1ccc(S(=O)(=O)N([C@H](CCC(F)(F)F)C(=O)N)Cc2c(F)cc(cc2)c2ncon2)cc1 CHEMBL1090771 XEAOPVUAMONVLA-QGZVFWFLSA-N 0.43 unknown
+GDSC.226 O=C(Nc1ccc(c2nn(cc2c2c3c([nH]c(c3)c3cc(CN(C)C)ccc3)ncc2)CC)cc1)N(C)C CHEMBL1090479 QTBWCSQGBMPECM-UHFFFAOYSA-N 0.29 AURKB,AURKC,AURKA,FLT4,FLT1 AURKB,AURKC,AURKA,FLT4,FLT1 PC00167 PC00220 transferase transferase
+GDSC.163 Clc1ccc(C2=N[C@H](c3n(c4sc(c(c24)C)C)c(nn3)C)CC(=O)OC(C)(C)C)cc1 CHEMBL3220211 DNVXATUJJDPFDM-QGZVFWFLSA-N 0.49 unknown
+GDSC.1218 Clc1ccc(C2=N[C@H](c3n(c4sc(c(c24)C)C)c(nn3)C)CC(=O)OC(C)(C)C)cc1 CHEMBL3220211 DNVXATUJJDPFDM-QGZVFWFLSA-N 0.49 unknown
+GDSC.279 O=C1Nc2c(/C/1=C(/Nc1cc(CN(C)C)ccc1)\c1ccccc1)ccc(c2)C(=O)N(C)C CHEMBL3182395 HOMJAAIVTDVQJA-UHFFFAOYSA-N 0.56 unknown
+GDSC.275 Clc1ccc(C2=N[C@H](c3n(c4c2cc(OC)cc4)c(nn3)C)CC(=O)NCC)cc1 CHEMBL2153435 AAAQFGUYHFJNHI-GOSISDBHSA-N 0.68 unknown
+GDSC.281 O1CCN(C2CCN(CC2)c2cc3C(c4[nH]c5c(c4C(=O)c3cc2CC)ccc(c5)C#N)(C)C)CC1 CHEMBL1738797 KDGFLJKFZUIJMX-UHFFFAOYSA-N 0.58 ALK,RET,KIT,KDR,MET ALK,RET,KIT,KDR,MET unknown
+GDSC.59 O=C(N1CC(Nc2nc(nc3nc[nH]c23)Nc2ccc(N(C(=O)CC)C)cc2)CCC1)C=C unknown
+GDSC.83 FC(F)(F)c1c(N2CCN(CC2)C(=O)CC)ccc(n2c3c4c(ncc3ccc2=O)ccc(c4)c2cc3c(nc2)cccc3)c1 CHEMBL1256459 AKCRNFFTGXBONI-UHFFFAOYSA-N 0.21 PRKDC,PIK3CA,PIK3R1,MTOR,PIK3C2A PRKDC,PIK3CA,PIK3R1,MTOR,PIK3C2A PC00167,PC00172,PC00171,PC00140,PC00137 PC00220,PC00220,PC00171,PC00095,PC00220 transferase,transferase,nucleic acid binding,enzyme modulator,transferase multiple
+GDSC.265 O=C(NO)c1ccc(Cn2c3c(CN(CC3)C)c3c2cccc3)cc1 CHEMBL2018302 GOVYBPLHWIEHEJ-UHFFFAOYSA-N 0.57 HDAC1,HDAC6,HDAC2,HDAC3,HDAC4 HDAC1,HDAC6,HDAC2,HDAC3,HDAC4 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+GDSC.1129 FC(F)(F)c1cc2[nH]c(nc2cc1)CN1CCN(CC1)c1ncncc1CC CHEMBL2134202 FBLPQCAQRNSVHB-UHFFFAOYSA-N 0.74 unknown
+GDSC.159 FC(F)(F)c1c(CN2CCN(CC2)CC)ccc(NC(=O)c2cc(c(cc2)C)/C=C/c2c(OC)c3c([nH]cc3)nc2)c1 unknown
+GDSC.260 FC(F)(F)c1c(CN2CCN(CC2)CC)ccc(NC(=O)c2cc(Oc3c4c([nH]cc4)ncc3)c(cc2)C)c1 unknown
+GDSC.192 Brc1c(NC(=O)/C(=C(\O)/C)/C#N)cc(Br)cc1 CHEMBL3187165 UVSVTDVJQAJIFG-UHFFFAOYSA-N 0.48 unknown
+GDSC.1230 Oc1c2c(n(Cc3ccccc3)c(=O)c1C(=O)NCC(=O)O)cccc2 CHEMBL3186774 CAOSCCRYLYQBES-UHFFFAOYSA-N 0.65 unknown
+GDSC.1264 Brc1cn([C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CN(C(C)C)CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)c2ncnc(N)c12 CHEMBL3087498 IQCKJUKAQJINMK-HUBRGWSESA-N 0.23 DOT1L DOT1L PC00155 PC00220 transferase transferase
+GDSC.231 FCC(=O)c1n(CCCNCCOC)c2ncnc(N)c2c1c1ccc(cc1)C CHEMBL2132289 UPTQGXMIZXGVSC-UHFFFAOYSA-N 0.4 unknown
+GDSC.287 Fc1cc(Cn2c(=O)c(C(=O)NC(COc3cc4[nH]c(=O)[nH]c4cc3)c3ccccc3)ccc2)ccc1F CHEMBL1234429 GCWCGSPBENFEPE-VWLOTQADSA-N 0.29 PDPK1 PDPK1 unknown
+GDSC.1262 O=C(N1CCC(N2CCCC2)CC1)c1c(Nc2ccccc2)cc(C(=O)N2CCC(N3CCCC3)CC2)cc1 CHEMBL2426364 PQOOIERVZAXHBP-UHFFFAOYSA-N 0.58 SFMBT1,L3MBTL3,PHF23,L3MBTL4,MBTD1 SFMBT1,L3MBTL3,PHF23,L3MBTL4,MBTD1 PC00218,PC00077 PC00218,PC00171 transcription factor,nucleic acid binding multiple
+GDSC.345 S(=O)(=O)(Nc1c(ccc(Nc2ncnc(c3cc(N4C(=O)c5c(C4=O)cccc5)ccc3)c2)c1)C)C CHEMBL3392878 CKUFOBCNTCLXJP-UHFFFAOYSA-N 0.38 unknown
+GDSC.330 O=C(Nc1n[nH]c2c1ccc(c1cc(C(=O)NC3CC3)ccc1)c2)C1CC1 CHEMBL3188944 WBLZCNIEEVRRTG-UHFFFAOYSA-N 0.65 unknown
+GDSC.256 FC(F)(F)c1c(N2CCNCC2)ccc(n2c3c4c(ncc3ccc2=O)ccc(c4)c2cc(OC)cc(OC)c2)c1 unknown
+GDSC.1219 S(=O)(=O)(Nc1cc2CN(C(=O)Nc2cc1)C)c1c(OC)cccc1 CHEMBL2179387 TXZPMHLMPKIUGK-UHFFFAOYSA-N 0.89 BRD4,CREBBP BRD4,CREBBP PC00038,PC00077,PC00217 PC00220,PC00171,PC00218 transferase,nucleic acid binding,transcription factor multiple
+GDSC.1203 S(=O)(=O)(Nc1ccc(c2cc3c4n(c5cc(NC(=O)C=C)c(cc5)C)c(=O)ccc4cnc3cc2)cc1)C unknown
+GDSC.235 O=C(N1c2c(CC1)ccc(n1c3c4c(ncc3ccc1=O)ccc(c4)c1cn(nc1)C)c2)C=C unknown
+GDSC.329 FC(F)(F)c1cc(NC(=O)c2cc(NC(=O)c3oncc3)c(cc2)C)cc(NC(=O)C=C)c1 CHEMBL3188661 UASQUKUDXJFTCO-UHFFFAOYSA-N 0.47 unknown
+GDSC.331 O=c1n(c2c3c(ncc2cc1)ccc(c3)c1c[nH]nc1)c1cc(NC(=O)C=C)c(cc1)C unknown
+GDSC.1530 O=C(/C=C/N1[C@@H]2C[C@@H](N(C2)c2ncccc2)C1)c1c(O)cccc1 CHEMBL3899245 INAICWLVUAKEPB-CSKARUKUSA-N 0.69 unknown
+GDSC.346 Clc1c(nc(Nc2cc(NC(=O)c3cc(NC(=O)/C=C/CN(C)C)ccc3)ccc2)nc1)c1c2c([nH]c1)cccc2 unknown
+GDSC.1114 OC(=O)CCCCCN1C(=C)C(c2c1cccc2)(C)C unknown
+GDSC.1161 O=C(c1ccc(NC(=O)/C=C/CN(C)C)cc1)Nc1cc(Nc2nc(c3cccnc3)ccn2)ccc1 CHEMBL3393606 VZEONOGFXYTZGT-WEVVVXLNSA-N 0.29 MAPK8,MAPK9,MAPK10 MAPK8,MAPK9,MAPK10 PC00167 PC00220 transferase transferase
+GDSC.253 CN1CCN(CC1)c1cc(c(cc1)Nc1nc(c(s1)C(=O)c1c(cccc1Cl)Cl)N)OC unknown
+NSC.19893 Fc1c[nH]c(=O)[nH]c1=O CHEMBL185 GHASVSINZRGABV-UHFFFAOYSA-N 0.48 unknown
+NSC.3053 c1cc(c2c(c1C)oc1c(c(=O)c(N)c(c1n2)C(=O)N[C@H]1[C@@H](OC(=O)[C@H](C(C)C)N(C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC1=O)C)C)C)C)C(=O)N[C@H]1[C@@H](OC(=O)[C@H](C(C)C)N(C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC1=O)C)C)C CHEMBL3792960 RJURFGZVJUQBHK-APFADJFLSA-N unknown
+NSC.34462 C(CCl)N(CCCl)c1c(=O)[nH]c(=O)[nH]c1 CHEMBL1488 IDPUKCWIGUEADI-UHFFFAOYSA-N 0.74 unknown
+NSC.138783 c1c(cc2c(c1)n(c(n2)CCCC(=O)O)C)N(CCCl)CCCl CHEMBL487253 YTKUWDBFDASYHO-UHFFFAOYSA-N 0.7 HDAC1,HDAC2,HDAC10,HDAC6,HDAC8 HDAC1,HDAC2,HDAC10,HDAC6,HDAC8 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+NSC.256942 c1cc(c2c(c1)C(=O)c1c(C2=O)c(c2c(c1O)C[C@](C[C@@H]2OC1OC(C(C(C1)N)O)C)(C(=O)CO)O)O)OC CHEMBL3351107 AOJJSUZBOXZQNB-PZJBJELLSA-N 0.24 unknown
+NSC.681239 C(=O)(c1nccnc1)N[C@H](C(=O)N[C@H](B(O)O)CC(C)C)Cc1ccccc1 CHEMBL3559830 GXJABQQUPOEUTA-UHFFFAOYSA-N unknown
+NSC.755892 c12C(N(CCc1cc1c(c2)OCO1)C)O CHEMBL1623232 YOJQZPVUNUQTDF-UHFFFAOYSA-N 0.69 unknown
+NSC.763371 n1cnc2c(c1c1cnn(c1)[C@H](CC#N)C1CCCC1)cc[nH]2 CHEMBL2002099 HFNKQEVNSGCOJV-UHFFFAOYSA-N 0.8 unknown
+NSC.756645 c1(ncc(cc1O[C@H](C)c1c(ccc(c1Cl)F)Cl)c1cn(nc1)C1CCNCC1)N CHEMBL1825141 KTEIFNKAUNYNJU-LBPRGKRZSA-N 0.53 MET MET unknown
+NSC.761910 n1cnc2c(c1N)c(nn2C1CCCN(C1)C(=O)C=C)c1ccc(cc1)Oc1ccccc1 CHEMBL3647964 XYFPWWZEPKGCCK-SFHVURJKSA-N 0.47 BTK BTK unknown
+NSC.750691 c1(c(cc(cc1)Nc1ncnc2c1cc(c(c2)O[C@H]1CCOC1)NC(=O)/C=C/CN(C)C)Cl)F CHEMBL2347958 ULXXDDBFHOBEHA-QDLOVBKTSA-N 0.46 unknown
+NSC.761190 c1c(ccc(c1)/C=C/C(=O)NO)CNCCc1c2c(cccc2)[nH]c1C CHEMBL2141644 FPOHNWQLNRZRFC-UHFFFAOYSA-N 0.23 unknown
+NSC.758254 c1cc(cc(c1Cl)C(=O)NCC(=O)N[C@@H](CC(C)C)B1OC(CC(=O)O1)(CC(=O)O)C(=O)O)Cl CHEMBL1813256 YTXSYWAKVMZICI-PVCZSOGJSA-N unknown
+NSC.768068 c1c(ccc(c1F)Nc1c(c(ccc1C(=O)N1CC(C1)([C@@H]1CCCCN1)O)F)F)I CHEMBL2146883 BSMCAPRUBJMWDF-KRWDZBQOSA-N 0.53 MAP2K1 MAP2K1 unknown
+NSC.740 n1c2nc(nc(c2nc(c1)CN(c1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C)N)N CHEMBL156 FBOZXECLQNJBKD-CYBMUJFWSA-N 0.29 unknown
+NSC.762 ClCCN(CCCl)C CHEMBL427 HAWPXGHAZFHHAD-UHFFFAOYSA-N 0.56 CFTR CFTR PC00003 PC00227 transporter transporter
+NSC.6396 N1(P(=S)(N2CC2)N2CC2)CC1 CHEMBL671 FOCVUCIESVLUNU-UHFFFAOYSA-N 0.46 CYP2B6 CYP2B6 unknown
+NSC.8806 c1c(ccc(c1)N(CCCl)CCCl)C[C@H](N)C(=O)O CHEMBL250892 SGDBTWWWUNNDEQ-GFCCVEGCSA-N 0.72 unknown
+NSC.718781 c1(c(cc2c(c1)c(ncn2)Nc1cc(ccc1)C#C)OCCOC)OCCOC CHEMBL553 AAKJLRGGTJKAMG-UHFFFAOYSA-N 0.42 EGFR,ERBB4,SLCO2B1,CYP3A4,SLCO1B1 EGFR,ERBB4,SLCO2B1,CYP3A4,SLCO1B1 PC00177,PC00227,PC00191 PC00095,PC00176,PC00227 enzyme modulator,oxidoreductase,transporter multiple
+NSC.719345 c1c(ccc(c1)C(c1ccc(cc1)C#N)n1cncn1)C#N CHEMBL1444 HPJKCIUCZWXJDR-UHFFFAOYSA-N 0.74 CYP19A1,CYP11B2,CYP11B1,CA2 CYP19A1,CYP11B2,CYP11B1,CA2 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.49842 [nH]1c2[C@](C[C@H]3C[C@](CN(CCc2c2ccccc12)C3)(CC)O)(c1cc2[C@@]34[C@H]5N(CC=C[C@]5([C@H]([C@]([C@@H]4N(c2cc1OC)C)(O)C(=O)OC)OC(=O)C)CC)CC3)C(=O)OC CHEMBL2311781 JXLYSJRDGCGARV-SSFPKTLXSA-N 0.18 unknown
+NSC.38721 C(C(Cl)Cl)(c1ccc(cc1)Cl)c1ccccc1Cl CHEMBL1572655 JWBOIMRXGHLCPP-ZDUSSCGKSA-N 0.62 unknown
+NSC.45388 c1(c(nc[nH]1)C(=O)N)/N=N/N(C)C CHEMBL1574179 FDKXTQMXEQVLRF-UHFFFAOYSA-N 0.51 unknown
+NSC.105014 O1C(C(CC1n1c2c(c(nc(n2)Cl)N)nc1)O)CO CHEMBL1619 PTOAARAWEBMLNO-KVQBGUIXSA-N 0.65 NR5A1,BCL2L11 NR5A1,BCL2L11 PC00169 PC00218 transcription factor transcription factor
+NSC.66847 c1ccc2c(c1)C(=O)N(C2=O)C1C(=O)NC(=O)CC1 CHEMBL558551 UEJJHQNACJXSKW-SECBINFHSA-N 0.72 unknown
+NSC.75520 O=c1n(cc(c(=O)[nH]1)C(F)(F)F)C1OC(C(C1)O)CO CHEMBL1355657 VSQQQLOSPVPRAZ-ACZMJKKPSA-N 0.66 unknown
+NSC.142784 C1(N(C(CC(C1)O)(C)C)[O])(C)C unknown
+NSC.127716 O=c1nc(ncn1C1OC(CO)C(C1)O)N CHEMBL2001850 XAUDJQYHKZQPEU-YRZWDFBDSA-N 0.53 unknown
+NSC.221019 O=C1O[C@H](COC)[C@@]2(C3=C([C@H]4[C@@](C[C@H]3OC(=O)C)(C)C(=O)CC4)C(=O)c3c2c1co3)C CHEMBL1474372 QDLHCMPXEPAAMD-MOGFHJEASA-N 0.68 unknown
+NSC.637037 [nH]1cnc2c1nc(nc2OCc1ccccc1)N CHEMBL407874 KRWMERLEINMZFT-UHFFFAOYSA-N 0.73 CDK2,MGMT,CCNB1 CDK2,MGMT,CCNB1 PC00167,PC00138,PC00168 PC00220,PC00095,PC00220 transferase,enzyme modulator,transferase multiple
+NSC.639186 c1(nc2c(c(=O)[nH]1)cc(cc2)CN(c1sc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C)C unknown
+NSC.639966 C(CCCCCCCCCOP(=O)(OC1CC[N+](CC1)(C)C)[O-])CCCCCCCC CHEMBL372764 SZFPYBIJACMNJV-UHFFFAOYSA-N 0.11 AKT1 AKT1 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+NSC.606869 C1(C(C(C(O1)n1c2c(nc1)c(nc(n2)Cl)N)F)O)CO CHEMBL3142980 WDDPHFBMKLOVOX-DXTOWSMRSA-N 0.65 unknown
+NSC.719627 c1(ccc(cc1)n1nc(cc1c1ccc(cc1)C)C(F)(F)F)S(=O)(=O)N CHEMBL118 RZEKVGVHFLEQIL-UHFFFAOYSA-N 0.75 CA2,CA3,CA4,CA5A,CA5B CA2,CA3,CA4,CA5A,CA5B unknown
+NSC.741078 c1c(c(c(c2c1n(cn2)C)F)Nc1ccc(cc1Cl)Br)C(=O)NOCCO CHEMBL1614701 CYOHGALHFOKKQC-UHFFFAOYSA-N 0.39 MAP3K2,PLK2,PIM2,CIT,STK38 MAP3K2,PLK2,PIM2,CIT,STK38 PC00050,PC00167,PC00219,PC00061 PC00060,PC00220,PC00219,PC00060 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein multiple
+NSC.761385 C1N(C[C@@H](O[C@@H]1C)C)c1ncc(cc1)NC(=O)c1c(c(ccc1)c1ccc(cc1)OC(F)(F)F)C CHEMBL2141738 VZZJRYRQSPEMTK-UHFFFAOYSA-N 0.49 unknown
+NSC.764040 c12c(C(=O)c3c(C1(C)C)cc(c(c3)CC)N1CCC(CC1)N1CCOCC1)c1c(cc(cc1)C#N)[nH]2 CHEMBL1738797 KDGFLJKFZUIJMX-UHFFFAOYSA-N 0.58 ALK,RET,KIT,KDR,MET ALK,RET,KIT,KDR,MET unknown
+NSC.755 n1c(=S)c2[nH]cnc2[nH]c1 unknown
+NSC.721517 n1ccn(c1)CC(P(=O)(O)O)(P(=O)(O)O)O CHEMBL924 XRASPMIURGNCCH-UHFFFAOYSA-N 0.43 FDPS,GGPS1,CA1,CA2,CA9 FDPS,GGPS1,CA1,CA2,CA9 PC00042 PC00220 transferase transferase
+NSC.721782 c1ccc2c(c1)c(cn2C)C[C@H](C(=O)O)N CHEMBL571209 ZADWXFSZEAPBJS-SNVBAGLBSA-N 0.81 unknown
+NSC.737754 c1c(cc2c(c1)c(n(n2)C)C)N(C)c1ccnc(n1)Nc1cc(c(cc1)C)S(=O)(=O)N CHEMBL477772 CUIHSIWYWATEQL-UHFFFAOYSA-N 0.49 FLT3,EGFR,ABL1,BRSK1,CAMKK2 FLT3,EGFR,ABL1,BRSK1,CAMKK2 PC00167 PC00220 transferase transferase
+NSC.747973 [C@]12(CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)N[C@@H](C[C@@H]1O2)/C(=C/c1nc(sc1)C)/C)O)(C)C)C)O)C)C CHEMBL1201752 FABUFPQFXZVHFB-PVYNADRNSA-N 0.52 unknown
+NSC.754143 O1C(=O)[C@H](C(C)C)NC(=O)/C(=C/C)/NC(=O)[C@@H]2NC(=O)[C@@H](C(C)C)NC(=O)C[C@H]1/C=C/CCSSC2 CHEMBL3310505 OHRURASPPZQGQM-QSVHVVLASA-N 0.18 unknown
+NSC.761432 [C@@]12([C@@H]([C@]3([C@H](OC3)C[C@@H]1OC)OC(=O)C)[C@H](OC(=O)c1ccccc1)[C@@]1(C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)OC(C)(C)C)O)C(=C([C@H](C2=O)OC)C1(C)C)C)O)C CHEMBL1201748 BMQGVNUXMIRLCK-OAGWZNDDSA-N 0.17 unknown
+NSC.765694 c1(c(cc2c(c1)c(c(cn2)C#N)Nc1cc(c(cc1Cl)Cl)OC)OCCCN1CCN(CC1)C)OC CHEMBL288441 UBPYILGKFZZVDX-UHFFFAOYSA-N 0.38 PIK3C2G,RPS6KA3,TGFBR1,MAP3K6,LATS1 PIK3C2G,RPS6KA3,TGFBR1,MAP3K6,LATS1 PC00061,PC00167,PC00219,PC00050,PC00137,PC00205,PC00035 PC00060,PC00220,PC00219,PC00060,PC00220,PC00220,PC00197 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein,transferase,transferase,receptor multiple
+NSC.701554 n1c(nc2c(c1NCc1ccccc1)ncn2C(C)C)N[C@H](CC)CO CHEMBL133342 BTIHMVBBUGXLCJ-HNNXBMFYSA-N 0.58 CACNA1B,CDK1 CACNA1B,CDK1 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+NSC.18509 C(CC(=O)CN)C(=O)O CHEMBL601 ZGXJTSGNIOSYLO-UHFFFAOYSA-N 0.53 GABRR1,SLC15A1,PEPD GABRR1,SLC15A1,PEPD PC00218,PC00171,PC00227,PC00153,PC00037,PC00023 PC00218,PC00171,PC00227,PC00121,PC00227,PC00227 transcription factor,nucleic acid binding,transporter,hydrolase,transporter,transporter multiple
+NSC.27640 Fc1c(=O)[nH]c(=O)n(c1)C1OC(C(C1)O)CO CHEMBL917 ODKNJVUHOIMIIZ-RRKCRQDMSA-N 0.58 SLC28A2 SLC28A2 PC00227 PC00227 transporter transporter
+NSC.45923 c1(=O)ccc2c(o1)c(c1c(c2)cco1)OC CHEMBL416 QXKHYNVANLEOEG-UHFFFAOYSA-N 0.59 ACHE,MAOA,BACE1,CYP2A6,CYP2A13 ACHE,MAOA,BACE1,CYP2A6,CYP2A13 PC00203,PC00143,PC00013,PC00053,PC00175 PC00121,PC00121,PC00220,PC00121,PC00176 hydrolase,hydrolase,transferase,hydrolase,oxidoreductase multiple
+NSC.67574 N1([C@@H]2[C@@]3([C@H]4N(CC=C[C@]4([C@H]([C@]2(O)C(=O)OC)OC(=O)C)CC)CC3)c2cc([C@]3(C[C@H]4C[C@](CN(CCc5c3[nH]c3c5cccc3)C4)(CC)O)C(=O)OC)c(cc12)OC)C=O CHEMBL2134016 OGWKCGZFUXNPDA-RQTHUMRBSA-N 0.13 unknown
+NSC.616348 c12c(c(c3c(n1)ccc(c3)OC(=O)N1CCC(CC1)N1CCCCC1)CC)Cn1c2cc2c(c1=O)COC(=O)[C@@]2(CC)O CHEMBL10456 UWKQSNNFCGGAFS-UHFFFAOYSA-N 0.36 unknown
+NSC.25154 N1(CCN(CC1)C(=O)CCBr)C(=O)CCBr CHEMBL1585 NJBFOOCLYDNZJN-UHFFFAOYSA-N 0.71 unknown
+NSC.678515 C1(C(C(OC1CO)n1c(=O)[nH]c(=O)cc1)F)O CHEMBL3228489 UIYWFOZZIZEEKJ-PXBUCIJWSA-N 0.57 unknown
+NSC.679828 c1ccc2c(c1)c(=O)cc(o2)c1cccc(c1N)OC CHEMBL35482 QFWCYNPOPKQOKV-UHFFFAOYSA-N 0.72 MAP2K1,PTGS1,MAPK1 MAP2K1,PTGS1,MAPK1 PC00167,PC00177 PC00220,PC00176 transferase,oxidoreductase multiple
+NSC.686288 c1(c(c(c2c(c(=O)cc(o2)c2ccc(c(c2)F)N)c1N)F)C)F CHEMBL62006 RTUZVPPGTJRELI-UHFFFAOYSA-N 0.67 unknown
+NSC.102816 n1c(nc(=O)n(c1)C1OC(C(C1O)O)CO)N CHEMBL2106666 NMUSYJAQQFHJEW-ARQDHWQXSA-N 0.43 unknown
+NSC.698037 c1(nc2c(c(=O)[nH]1)c(c[nH]2)CCc1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N CHEMBL1201258 WBXPDJSOTKVWSJ-CYBMUJFWSA-N 0.29 unknown
+NSC.698215 c12c(nc(cn1)Oc1ccc(cc1)O[C@H](C)C(=O)O)cc(cc2)Cl CHEMBL1741037 NUQZXROIVGBRGR-SNVBAGLBSA-N 0.75 unknown
+NSC.713563 C1=C[C@]2(C(=CC1=O)C(=C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C CHEMBL3348860 BFYIZQONLCFLEV-RQQUZUBOSA-N 0.68 unknown
+NSC.362856 c12n(c(=O)n(nn1)C)cnc2C(=O)N CHEMBL810 BPEGJWRSRHCHSN-UHFFFAOYSA-N 0.56 ABL2 ABL2 unknown
+NSC.703081 c1(cc(c2c(c1)oc(c(c2=O)OC1OC(C(C(C1O)OC(=O)C)OC(=O)C)C)c1ccc(cc1)O)O)O CHEMBL3356434 SXOZSDJHGMAEGZ-PATWHGEKSA-N 0.36 unknown
+NSC.32065 C(=O)(NO)N CHEMBL467 VSNHCAURESNICA-UHFFFAOYSA-N 0.26 CA9,CA2,CA5A,CA4,MMP3 CA9,CA2,CA5A,CA4,MMP3 PC00153 PC00121 hydrolase hydrolase
+NSC.62343 BrCC(=O)C(=O)O CHEMBL177837 PRRZDZJYSJLDBS-UHFFFAOYSA-N 0.47 unknown
+NSC.755985 O1[C@@H]([C@H]([C@@H]([C@@H]1n1c2c(nc1)c(nc(n2)N)OC)O)O)CO CHEMBL1513356 IXOXBSCIXZEQEQ-UHFFFAOYSA-N 0.51 unknown
+NSC.757441 c1cc(c(cc1)Sc1cc2c(cc1)c(n[nH]2)/C=C/c1ccccn1)C(=O)NC CHEMBL1988437 RITAVMQDGBJQJZ-UHFFFAOYSA-N 0.52 unknown
+NSC.747972 c1cc(c2c(c1)C(=O)N(C2)C1CCC(=O)NC1=O)N CHEMBL848 GOTYRUGSSMKFNF-UHFFFAOYSA-N 0.55 TNF,IL1B TNF,IL1B PC00229 PC00207 signaling molecule signaling molecule
+NSC.761431 c1(cnc2c(c1)c(c[nH]2)C(=O)c1c(c(ccc1F)NS(=O)(=O)CCC)F)c1ccc(cc1)Cl CHEMBL1229517 GPXBXXGIAQBQNI-UHFFFAOYSA-N 0.33 CHRM1,CHRM3,EGFR,BRAF,RAF1 CHRM1,CHRM3,EGFR,BRAF,RAF1 PC00021 PC00197 receptor receptor
+NSC.745750 c1c(cc2c(c1)ncnc2Nc1cc(Cl)c(cc1)OCc1cccc(c1)F)c1ccc(o1)CNCCS(=O)(=O)C CHEMBL554 BCFGMOOMADDAQU-UHFFFAOYSA-N 0.18 CAMK2D,AURKA,PDGFRA,PDGFRB,CSNK1G1 CAMK2D,AURKA,PDGFRA,PDGFRB,CSNK1G1 PC00167 PC00220 transferase transferase
+NSC.750690 c1(c(c(C)[nH]c1/C=C\1/c2c(ccc(c2)F)NC1=O)C(=O)NCCN(CC)CC)C CHEMBL1990885 WINHZLLDWRZWRT-UHFFFAOYSA-N 0.63 unknown
+NSC.775351 c1ccc2c(c1N)C(=O)N(C2=O)C1C(=O)NC(=O)CC1 CHEMBL2093113 UVSMNLNDYGZFPF-QMMMGPOBSA-N 0.54 unknown
+NSC.758487 c1(ccc(cc1C#Cc1cnc2n1nccc2)C(=O)Nc1cc(c(cc1)CN1CCN(CC1)C)C(F)(F)F)C CHEMBL1171837 PHXJVRSECIGDHY-UHFFFAOYSA-N 0.39 GSK3B,KDR,FGFR1,SRC,RET GSK3B,KDR,FGFR1,SRC,RET PC00167 PC00220 transferase transferase
+NSC.409962 ClCCN(C(=O)NCCCl)N=O CHEMBL513 DLGOEMSEDOSKAD-UHFFFAOYSA-N 0.42 GSR,ABCB11 GSR,ABCB11 PC00198,PC00203,PC00092,PC00081,PC00175 PC00176,PC00121,PC00176,PC00121,PC00176 oxidoreductase,hydrolase,oxidoreductase,hydrolase,oxidoreductase multiple
+NSC.779217 c1(ccnc(n1)Nc1c(cc(c(c1)NC(=O)C=C)N(CCN(C)C)C)OC)c1cn(c2c1cccc2)C CHEMBL3353410 DUYJMQONPNNFPI-UHFFFAOYSA-N 0.31 unknown
+NSC.766270 c1(ccc(cc1Oc1cnc2c(c1)cc[nH]2)N1CCN(CC1)CC1=C(CC(CC1)(C)C)c1ccc(cc1)Cl)C(=O)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NCC1CCOCC1 CHEMBL3137309 LQBVNQSMGBZMKD-UHFFFAOYSA-N 0.08 unknown
+NSC.701852 C(CCCCCC(=O)NO)C(=O)Nc1ccccc1 CHEMBL98 WAEXFXRVDQXREF-UHFFFAOYSA-N 0.38 HDAC2,HDAC3,HDAC4,HDAC8,HDAC6 HDAC2,HDAC3,HDAC4,HDAC8,HDAC6 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+NSC.707545 C1(=C2C(=O)C(=CC1=O)NC(=O)/C(=C/C=C\[C@H]([C@H](OC(=O)N)/C(=C/[C@H]([C@@H]([C@@H](C[C@@H](C2)C)OC)O)C)/C)OC)/C)NCCN(C)C CHEMBL3104859 KUFRQPKVAWMTJO-SBNHGUPZSA-N 0.24 unknown
+NSC.369100 c1cccc2c1nc(c1c2n(cn1)CC(C)C)N CHEMBL1282 DOUYETYNHWVLEO-UHFFFAOYSA-N 0.75 TLR7,TLR8 TLR7,TLR8 unknown
+NSC.330507 C(C=C)NC1=C2C(=O)C(=CC1=O)NC(=O)/C(=C/C=C\[C@@H]([C@@H](OC(=O)N)/C(=C/[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)/C)OC)/C CHEMBL2368501 AYUNIORJHRXIBJ-PCFFWMFCSA-N 0.27 unknown
+NSC.743414 c1cc(nc(n1)Nc1c(ccc(c1)NC(=O)c1ccc(cc1)CN1CCN(CC1)C)C)c1cccnc1 CHEMBL941 KTUFNOKKBVMGRW-UHFFFAOYSA-N 0.39 PRKG1,CHUK,ABL1,MST1R,AAK1 PRKG1,CHUK,ABL1,MST1R,AAK1 PC00167 PC00220 transferase transferase
+NSC.747974 c1(ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O)O CHEMBL81 GZUITABIAKMVPG-UHFFFAOYSA-N 0.32 ESR1,AOX1,EBP,ESR2,HTR2B ESR1,AOX1,EBP,ESR2,HTR2B PC00021,PC00171,PC00135,PC00197,PC00169,PC00092,PC00175 PC00171,PC00135,PC00197,PC00197,PC00218,PC00176,PC00176 nucleic acid binding,isomerase,receptor,receptor,transcription factor,oxidoreductase,oxidoreductase multiple
+NSC.758252 C(=O)([C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)CC(C)C)[C@]1(C)OC1 CHEMBL451887 BLMPQMFVWMYDKT-NZTKNTHTSA-N 0.15 PSMB5,CTSA,CTSB,PSMB7,CTSG PSMB5,CTSA,CTSB,PSMB7,CTSG PC00081,PC00190,PC00191,PC00203 PC00121,PC00121,PC00121,PC00095 hydrolase,hydrolase,hydrolase,enzyme modulator multiple
+NSC.755605 C1(=S)N(C(=O)C(N1c1ccc(c(c1)F)C(=O)NC)(C)C)c1ccc(c(c1)C(F)(F)F)C#N CHEMBL1082407 WXCXUHSOUPDCQV-UHFFFAOYSA-N 0.55 AR AR PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+NSC.758253 c12c(cc3c(c1)[C@H]1[C@@]4(N(CC3)CCC4)C=C([C@H]1OC(=O)[C@](CC(=O)OC)(CCCC(O)(C)C)O)OC)OCO2 CHEMBL2373997 HYFHYPWGAURHIV-WPUBFDFZSA-N 0.45 unknown
+NSC.758246 n1(c(=O)n(c2c(c1=O)c(n(c(=O)c2C)C)Nc1ccc(cc1F)I)c1cccc(c1)NC(=O)C)C1CC1 CHEMBL2103875 LIRYPHYGHXZJBZ-UHFFFAOYSA-N 0.33 unknown
+NSC.122758 C(=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)/C1=C(CCCC1(C)C)C CHEMBL1333056 SHGAZHPCJJPHSC-ZCYUIQHQSA-N 0.53 unknown
+NSC.122819 s1c([C@@H]2OCC3OC(O[C@H]4[C@@H]5[C@@H]([C@H](c6cc(c(c(c6)OC)O)OC)c6cc7OCOc7cc46)C(=O)OC5)C(C(C3O2)O)O)ccc1 CHEMBL2355508 NRUKOCRGYNPUPR-NFIYYIGVSA-N 0.33 unknown
+NSC.350625 C1N(C(=O)C2=C(C1)N1C(=NCC1)N(C2)Cc1ccccc1C)Cc1ccccc1 CHEMBL3392223 DJNVPMWOJIZWOG-UHFFFAOYSA-N 0.81 unknown
+NSC.71423 O=C1CC[C@@]2([C@H]3CC[C@@]4([C@](CC[C@H]4[C@@H]3C=C(C2=C1)C)(C(=O)C)OC(=O)C)C)C CHEMBL3774703 RQZAXGRLVPAYTJ-LHKCNIACSA-N 0.65 unknown
+NSC.79037 C1CCCCC1NC(=O)N(CCCl)N=O CHEMBL514 GQYIWUVLTXOXAJ-UHFFFAOYSA-N 0.46 unknown
+NSC.758774 c1cccc(c1)NS(=O)(=O)c1cc(ccc1)/C=C/C(=O)NO CHEMBL3392649 NCNRHFGMJRPRSK-UHFFFAOYSA-N 0.45 unknown
+NSC.755980 c1(c(cc2c(c1)nccc2Oc1ccc(c(c1)Cl)NC(=O)NC1CC1)C(=O)N)OC CHEMBL1289601 WOSKHXYHFSIKNG-UHFFFAOYSA-N 0.55 RET,KDR,FLT4 RET,KDR,FLT4 unknown
+NSC.85998 C([C@H]([C@H]([C@@H]([C@@H](NC(=O)N(C)N=O)C=O)O)O)O)O CHEMBL1977579 AGRCPNMCOXLKFO-BDVNFPICSA-N 0.19 unknown
+NSC.750 S(=O)(=O)(OCCCCOS(=O)(=O)C)C CHEMBL820 COVZYZSDYWQREU-UHFFFAOYSA-N 0.45 unknown
+NSC.9706 N1(CC1)c1nc(N2CC2)nc(n1)N1CC1 CHEMBL502384 IUCJMVBFZDHPDX-UHFFFAOYSA-N 0.61 unknown
+NSC.14229 Clc1ccc2c(c3cc(ccc3nc2c1)OC)NC(C)CCCN(CC)CC CHEMBL1442666 GPKJTRJOBQGKQK-INIZCTEOSA-N 0.45 unknown
+NSC.109724 C1N(P(=O)(OCC1)NCCCl)CCCl CHEMBL1024 HOMGKSMUEGBAAB-UHFFFAOYSA-N 0.61 PON1 PON1 unknown
+NSC.628503 c1cccc(c1)[C@@H]([C@H](C(=O)O[C@H]1C[C@@]2(C(C(=C1C)[C@H](C(=O)[C@]1([C@H]([C@@H]2OC(=O)c2ccccc2)[C@]2([C@@H](C[C@@H]1O)OC2)OC(=O)C)C)O)(C)C)O)O)NC(=O)OC(C)(C)C CHEMBL3706531 CIIULBZUEYRYBL-VCVYQWHSSA-N 0.1 unknown
+NSC.123127 O=C1c2c(c(c3C[C@@](C(=O)CO)(C[C@H](OC4OC(C(C(C4)N)O)C)c3c2O)O)O)C(=O)c2cccc(c12)OC CHEMBL3351107 AOJJSUZBOXZQNB-PZJBJELLSA-N 0.24 unknown
+NSC.130181 [O-][n+]1c2c([n+](nc1N)[O-])cccc2 CHEMBL1991792 BFCNWROUWVVSLR-UHFFFAOYSA-N 0.39 unknown
+NSC.36405 O1c2c(OC1)cc1c3c(c4c(c(c(cc4)OC)OC)c[n+]3C)ccc1c2 CHEMBL13045 LLEJIEBFSOEYIV-UHFFFAOYSA-N 0.41 ACHE,BCL2,BCL2L1,CDC42,BCHE ACHE,BCL2,BCL2L1,CDC42,BCHE PC00143,PC00208,PC00207,PC00203 PC00121,PC00095,PC00121,PC00207 hydrolase,enzyme modulator,hydrolase,signaling molecule multiple
+NSC.649890 c12c(c(cc(c1[C@@H]1CCN(C[C@@H]1O)C)O)O)c(=O)cc(o2)c1ccccc1Cl CHEMBL1709089 BIIVYFLTOXDAOV-SJCJKPOMSA-N 0.61 CCND1,CDK1 CCND1,CDK1 PC00167,PC00138,PC00168 PC00220,PC00095,PC00220 transferase,enzyme modulator,transferase multiple
+NSC.218321 C(C1OC(CC1O)n1cnc2[C@@H](CNC=Nc12)O)O CHEMBL3349004 FPVKHBSQESCIEP-BZNPZCIMSA-N 0.54 unknown
+NSC.226080 [C@@H]1([C@@H](C[C@@H](CC1)C[C@H]([C@@H]1CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C[C@@H](/C=C/C=C/C=C(/[C@H](C[C@@H]2CC[C@H]([C@](C(=O)C(=O)N3[C@H](C(=O)O1)CCCC3)(O2)O)C)OC)\C)C)C)OC)O)\C)C)C)OC)O CHEMBL3560003 QFJCIRLUMZQUOT-UHFFFAOYSA-N 0.16 unknown
+NSC.246131 O=C1c2c(C(=O)c3c(c4C[C@@](C[C@H](OC5OC(C(C(C5)NC(=O)C(F)(F)F)O)C)c4c(c13)O)(O)C(=O)COC(=O)CCCC)O)cccc2OC CHEMBL1735689 ZOCKGBMQLCSHFP-UHFFFAOYSA-N 0.15 unknown
+NSC.279836 c1cc(c2c(c1NCCNCCO)C(=O)c1c(C2=O)c(ccc1O)O)NCCNCCO CHEMBL574174 SGQNGVCOSWPQHG-UHFFFAOYSA-N 0.14 unknown
+NSC.125066 O=C(C[C@@H](c1nc(c(c(n1)C(=O)N[C@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc1scc(n1)c1scc(n1)C(=O)NCCC[S+](C)C)[C@@H](C)O)C)O)C)C(OC1OC(C(C(C1OC1OC(C(O)C(C1O)OC(=O)N)CO)O)O)CO)c1c[nH]cn1)C)N)NC[C@@H](C(=O)N)N)N CHEMBL3306293 OYVAGSVQBOHSSS-CVBFKGTKSA-O unknown
+NSC.673596 c1c2c(ccc1O)nc1c3n(c(=O)c4c(c3)[C@@](C(=O)OC4)(O)CC)Cc1c2CC CHEMBL837 FJHBVJOVLFPMQE-QFIPXVFZSA-N 0.51 CYP3A4,ABCG2 CYP3A4,ABCG2 PC00003,PC00177 PC00227,PC00176 transporter,oxidoreductase multiple
+NSC.683864 [C@H]1(CC[C@@H]2O[C@]1(C(=O)C(=O)N1[C@@H](CCCC1)C(=O)O[C@H]([C@@H](C[C@H]1C[C@H]([C@@H](CC1)OC(=O)C(CO)(CO)C)OC)C)CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C[C@@H](/C=C/C=C/C=C(/[C@H](C2)OC)\C)C)C)OC)O)\C)C)O)C CHEMBL1201182 CBPNZQVSJQDFBE-FUXHJELOSA-N MTOR MTOR PC00167,PC00172,PC00171 PC00220,PC00220,PC00171 transferase,transferase,nucleic acid binding multiple
+NSC.312887 Fc1nc(c2c(n1)n(C1OC(COP(=O)(O)O)C(C1O)O)cn2)N CHEMBL1965242 GIUYCYHIANZCFB-UHFFFAOYSA-N 0.31 unknown
+NSC.732517 N1(CCN(CC1)c1nc(nc(c1)Nc1ncc(s1)C(=O)Nc1c(cccc1Cl)C)C)CCO CHEMBL1421 ZBNZXTGUTAYRHI-UHFFFAOYSA-N 0.47 KIT,CYP3A4,JAK2,EIF2AK4,LCK KIT,CYP3A4,JAK2,EIF2AK4,LCK PC00167,PC00177 PC00220,PC00176 transferase,oxidoreductase multiple
+NSC.776422 c1(cc(c(cc1Nc1nc(c(cn1)Cl)Nc1ccccc1S(=O)(=O)C(C)C)C)C1CCNCC1)OC(C)C CHEMBL2403108 VERWOWGGCGHDQE-UHFFFAOYSA-N 0.28 unknown
+NSC.256439 O(C1c2c(c(c3c(c2O)C(=O)c2c(C3=O)cccc2)O)CC(C1)(O)C(=O)C)C1CC(C(C(O1)C)O)N CHEMBL2110039 XDXDZDZNSLXDNA-IORCQPJQSA-N 0.33 unknown
+NSC.753686 C1N(CCN(C1)C(=O)c1c(ccc(c1)Cc1c2c(c(=O)[nH]n1)cccc2)F)C(=O)C1CC1 CHEMBL521686 FDLYAMZZIXQODN-UHFFFAOYSA-N 0.68 PARP1,PARP2,TNKS,TNKS2 PARP1,PARP2,TNKS,TNKS2 unknown
+NSC.1390 n1c2c(c(=O)[nH]c1)cn[nH]2 CHEMBL1467 OFCNXPDARWKPPY-UHFFFAOYSA-N 0.52 XDH XDH PC00092,PC00175 PC00176,PC00176 oxidoreductase,oxidoreductase multiple
+NSC.3088 c1cc(ccc1N(CCCl)CCCl)CCCC(=O)O CHEMBL515 JCKYGMPEJWAADB-UHFFFAOYSA-N 0.71 SLCO1B3 SLCO1B3 PC00227,PC00191 PC00095,PC00227 enzyme modulator,transporter multiple
+NSC.613327 C1(C(C(C(O1)n1ccc(nc1=O)N)(F)F)O)CO CHEMBL264883 SDUQYLNIPVEERB-UHFFFAOYSA-N 0.61 unknown
+NSC.13875 n1c(nc(nc1N(C)C)N(C)C)N(C)C CHEMBL1455 UUVWYPNAQBNQJQ-UHFFFAOYSA-N 0.7 FPR2,FPR1 FPR2,FPR1 PC00021 PC00197 receptor receptor
+NSC.63878 O1C(n2ccc(nc2=O)N)C(C(C1CO)O)O CHEMBL2448171 UHDGCWIWMRVCDJ-PXBUCIJWSA-N 0.45 unknown
+NSC.715055 c12c(cc(c(c1)OC)OCCCN1CCOCC1)c(ncn2)Nc1cc(c(cc1)F)Cl CHEMBL939 XGALLCVXEZPNRQ-UHFFFAOYSA-N 0.52 EGFR,ERBB4,ERBB2,ABCG2,PTK6 EGFR,ERBB4,ERBB2,ABCG2,PTK6 PC00003 PC00227 transporter transporter
+NSC.707389 C1(=C)C[C@H]2O[C@H]1CCC1C[C@H](C(=C)[C@H](O1)C[C@@H]1O[C@@H]([C@H](OC)[C@H]1CC(=O)C[C@@H]1O[C@H]3[C@H](CC1)O[C@H]1[C@@H]4[C@H]3O[C@@]3(CC2)C[C@H]([C@@H]1O3)O4)C[C@@H](CN)O)C CHEMBL1683590 UFNVPOGXISZXJD-JBQZKEIOSA-N 0.41 unknown
+NSC.82151 O=C1c2c(c(c3C[C@](C[C@H](OC4OC(C(C(C4)N)O)C)c3c2O)(C(=O)C)O)O)C(=O)c2cccc(c12)OC CHEMBL3560489 STQGQHZAVUOBTE-UHFFFAOYSA-N 0.31 unknown
+NSC.77213 c1(ccc(cc1)C(=O)NC(C)C)CNNC CHEMBL1321 CPTBDICYNRMXFX-UHFFFAOYSA-N 0.65 unknown
+NSC.727859 c1(c2c(cc(c1c1c(c3c(cc1C)c(c(c(c3C=O)O)O)C(C)C)O)C)c(c(c(c2C=O)O)O)C(C)C)O CHEMBL51483 QBKSWRVVCFFDOT-UHFFFAOYSA-N 0.13 BCL2,MCL1,BCL2L1,AKR1B1,LDHB BCL2,MCL1,BCL2L1,AKR1B1,LDHB PC00092,PC00207 PC00176,PC00207 oxidoreductase,signaling molecule multiple
+NSC.733504 C1CN2[C@@H](CC1)C(=O)O[C@H]([C@@H](C[C@@H]1CC[C@H]([C@@H](C1)OC)OCCO)C)CC(=O)[C@@H](/C=C(/[C@@H](O)[C@H](C(=O)[C@@H](C[C@H](C)/C=C/C=C/C=C(/[C@H](C[C@@H]1CC[C@H]([C@](C(=O)C2=O)(O1)O)C)OC)\C)C)OC)\C)C CHEMBL3348822 HKVAMNSJSFKALM-YBMZYTRISA-N 0.13 unknown
+NSC.747971 c1(cc(ncc1)C(=O)NC)Oc1ccc(cc1)NC(=O)Nc1cc(c(cc1)Cl)C(F)(F)F CHEMBL1336 MLDQJTXFUGDVEO-UHFFFAOYSA-N 0.46 RPS6KA3,KIT,KDR,AURKA,FLT1 RPS6KA3,KIT,KDR,AURKA,FLT1 PC00167 PC00220 transferase transferase
+NSC.763932 n1c(cc(cc1)Oc1cc(c(cc1)NC(=O)Nc1ccc(c(C(F)(F)F)c1)Cl)F)C(=O)NC CHEMBL1946170 FNHKPVJBJVTLMP-UHFFFAOYSA-N 0.41 EPHX2,BRAF EPHX2,BRAF PC00203 PC00121 hydrolase hydrolase
+NSC.761388 C1CCNCCN(CCCNCCN1)Cc1ccc(cc1)CN1CCCNCCNCCCNCC1 CHEMBL18442 YIQPUIGJQJDJOS-UHFFFAOYSA-N 0.35 CXCR4,CCR2 CXCR4,CCR2 unknown
+NSC.125973 [C@@H]1(C(=O)[C@]2([C@H]([C@@H]([C@]3(C(C1=C([C@H](C3)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C)(C)C)O)OC(=O)c1ccccc1)[C@]1([C@@H](C[C@@H]2O)OC1)OC(=O)C)C)OC(=O)C CHEMBL3195687 RCINICONZNJXQF-POUKISRJSA-N 0.13 unknown
+NSC.296961 S(P(=O)(O)O)CCNCCCN CHEMBL1006 JKOQGQFVAUAYPM-UHFFFAOYSA-N 0.34 unknown
+NSC.609699 C1(=O)OCc2c([C@@]1(O)CC)cc1n(Cc3c1nc1c(c3)c(c(cc1)O)CN(C)C)c2=O CHEMBL305801 UCFGDBYHRUNTLO-UHFFFAOYSA-N 0.49 unknown
+NSC.169780 C1(=O)CN(CC(=O)N1)C[C@@H](N1CC(=O)NC(=O)C1)C CHEMBL1231714 BMKDZUISNHGIBY-SSDOTTSWSA-N 0.54 unknown
+NSC.24559 c1(c(c2c(cc1OC1OC(C(C(C1)OC1OC(C(C(C1)O)O)C)O)C)cc1c(c2O)C(=O)[C@H]([C@@H](C1)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)OC1OC(C(C(C1)OC1OC(C(C(C1)OC1OC(C(C(C1)(C)O)O)C)O)C)O)C)O)C CHEMBL3746091 CFCUWKMKBJTWLW-JUGVNLNSSA-N unknown
+NSC.26271 O1CCCNP1(=O)N(CCCl)CCCl CHEMBL88 CMSMOCZEIVJLDB-UHFFFAOYSA-N 0.61 unknown
+NSC.26980 C1(=C(C(=O)C2=C(C1=O)N1[C@@]([C@@H]2COC(=O)N)([C@@H]2[C@H](C1)N2)OC)N)C CHEMBL1518783 NWIBSHFKIJFRCO-OQUKCIDTSA-N 0.41 unknown
+NSC.141540 O1c2c(OC1)cc1[C@@H](c3cc(c(c(c3)OC)O)OC)[C@H]3C(=O)OC[C@@H]3[C@H](OC3OC4C(OC(OC4)C)C(C3O)O)c1c2 CHEMBL3348857 VJJPUSNTGOMMGY-NMTYGFQJSA-N 0.43 unknown
+NSC.683863 C12([C@](C(=O)C3=CC(=C(C3=C1C)CO)C)(O)C)CC2 CHEMBL380919 NICJCIQSJJKZAH-CQSZACIVSA-N 0.74 unknown
+NSC.686673 C1(C(C(OC1n1cnc2c1nc(nc2OC)N)CO)O)O CHEMBL1513356 IXOXBSCIXZEQEQ-UHFFFAOYSA-N 0.51 unknown
+NSC.712807 n1c(=O)n(cc(c1NC(=O)OCCCCC)F)C1OC(C(C1O)O)C CHEMBL1516281 GAGWJHPBXLXJQN-SJKQPDGISA-N 0.64 unknown
+NSC.180973 O(c1ccc(/C(=C(/CC)\c2ccccc2)/c2ccccc2)cc1)CCN(C)C CHEMBL2139100 NKANXQFJJICGDU-UHFFFAOYSA-N 0.45 unknown
+NSC.747599 c1c(cc(cc1n1cc(nc1)C)NC(=O)c1cc(Nc2nccc(n2)c2cccnc2)c(cc1)C)C(F)(F)F CHEMBL255863 HHZIURLSWUIHRB-UHFFFAOYSA-N 0.27 KIT,DMPK,EIF2AK4,EGFR,JAK1 KIT,DMPK,EIF2AK4,EGFR,JAK1 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+NSC.741899 c1(ccc2c(c1)nc(c1ccc(cc1)Oc1ccc(cc1)Cl)[nH]2)C(=O)N CHEMBL179583 UXGJAOIJSROTTN-UHFFFAOYSA-N 0.55 CHEK2 CHEK2 unknown
+NSC.751249 c12c(cccc1)cc(cn2)c1cc2c(cc1)ncc1n(c(=O)n(c21)c1ccc(cc1)C(C)(C)C#N)C CHEMBL1879463 JOGKUKXHTYWRGZ-UHFFFAOYSA-N 0.32 MTOR,PIK3CA,PIK3CB,PIK3CG,PIK3CD MTOR,PIK3CA,PIK3CB,PIK3CG,PIK3CD PC00167,PC00172,PC00137,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+NSC.767745 c1(nc2c(c(=O)[nH]1)C[C@@H](CN2)CCc1sc(cc1C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N CHEMBL2107361 QXOPTIPQEVJERB-JQWIXIFHSA-N 0.31 unknown
+NSC.788948 [C@H]1([C@H]([C@H]([C@@H](O1)n1c(=O)[nH]c(=O)cc1)OC(=O)C)OC(=O)C)COC(=O)C CHEMBL2107381 AUFUWRKPQLGTGF-FMKGYKFTSA-N 0.5 unknown
+NSC.758247 c1(ccc(nc1)Nc1nc2c(cn1)c(c(c(=O)n2C1CCCC1)C(=O)C)C)N1CCNCC1 CHEMBL189963 AHJRHEGDXFFMBM-UHFFFAOYSA-N 0.58 CDK4,CCND1,CCNE1,FLT3,CDK2 CDK4,CCND1,CCNE1,FLT3,CDK2 PC00167,PC00138,PC00168 PC00220,PC00095,PC00220 transferase,enzyme modulator,transferase multiple
+NSC.752 n1c(=S)c2[nH]cnc2[nH]c1N unknown
+NSC.118218 Fc1nc(c2ncn(c2n1)C1OC(C(C1O)O)CO)N CHEMBL1568 HBUBKKRHXORPQB-FJFJXFQQSA-N 0.47 GSK3B,CRHBP GSK3B,CRHBP PC00167,PC00207 PC00220,PC00207 transferase,signaling molecule multiple
+NSC.710464 c1(c(c(c2c(c1N)c(=O)cc(o2)c1ccc(c(c1)F)NC(=O)[C@H](CCCCN)N)F)C)F CHEMBL2007884 WHWJKUICJXPKFQ-ZDUSSCGKSA-N 0.32 unknown
+NSC.719276 c1c(cc2c(c1)[C@@H]1[C@@H]([C@@H](C2)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)[C@H]2[C@](CC1)([C@H](CC2)O)C)O unknown
+NSC.719344 c1c(cc(cc1C(C)(C)C#N)C(C#N)(C)C)Cn1ncnc1 CHEMBL1399 YBBLVLTVTVSKRW-UHFFFAOYSA-N 0.87 CYP19A1,UGT1A4 CYP19A1,UGT1A4 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.755986 c1cccc(n1)c1cc(ccc1Cl)NC(=O)c1ccc(cc1Cl)S(=O)(=O)C CHEMBL473417 BPQMGSKTAYIVFO-UHFFFAOYSA-N 0.66 SMO,ALB,SHH SMO,ALB,SHH PC00021,PC00207,PC00191 PC00197,PC00095,PC00207 receptor,enzyme modulator,signaling molecule multiple
+NSC.754230 n1c(nc2c(c1N)nc(cn2)CC(CC#C)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N CHEMBL1201746 OGSBUKJUDHAQEA-WMCAAGNKSA-N 0.26 unknown
+NSC.760766 c1(c(cc2c(c1)ncnc2Nc1c(cc(cc1)Br)F)OC)OCC1CCN(CC1)C CHEMBL24828 UHTHHESEBZOYNR-UHFFFAOYSA-N 0.54 unknown
+NSC.749226 C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC=C1c1cnccc1)C)O CHEMBL3780847 GZOSMCIZMLWJML-MOZXWMAFSA-N 0.69 unknown
+NSC.761068 c1(c(cc2c(c1)nccc2Oc1ccc(cc1)NC(=O)C1(C(=O)Nc2ccc(cc2)F)CC1)OC)OC CHEMBL2105717 ONIQOQHATWINJY-UHFFFAOYSA-N 0.31 KIT,KDR,MET,RET,TEK KIT,KDR,MET,RET,TEK unknown
+NSC.756655 c1cncc(n1)C(=O)N[C@H](C(=O)N[C@H](B(O)O)CC(C)C)Cc1ccccc1 CHEMBL3559830 GXJABQQUPOEUTA-UHFFFAOYSA-N unknown
+NSC.755384 c1(nc(=O)c2c([nH]1)[nH]cc2CCc1ccc(cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])N unknown
+NSC.759224 c1ccc2c(c1F)c(=O)n(c(n2)[C@H](CC)Nc1c2c(ncn1)[nH]cn2)c1ccccc1 CHEMBL2216870 IFSDAJWBUCMOAH-HNNXBMFYSA-N 0.45 PIK3CD,PIK3C2B,PRKDC,PIK3CA,PIK3CG PIK3CD,PIK3C2B,PRKDC,PIK3CA,PIK3CG PC00137,PC00167,PC00172,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+NSC.755926 c1c(cc2c(c1F)C[C@@H](CC2)N[C@H](C(=O)Nc1ncn(c1)C(CNCC(C)(C)C)(C)C)CCC)F CHEMBL1770916 VFCRKLWBYMDAED-REWPJTCUSA-N 0.45 unknown
+NSC.755927 N1(CCN(CC1)c1cc(c(cc1)Nc1ncc(c(n1)Oc1cc(ccc1)NC(=O)C=C)Cl)OC)C CHEMBL1229592 ITTRLTNMFYIYPA-UHFFFAOYSA-N 0.44 EGFR,ERBB4,JAK3 EGFR,ERBB4,JAK3 unknown
+NSC.755981 c1c(ccc(c1)/C=C(/C(=O)N[C@H](C)c1ccccc1)\C#N)[N+](=O)[O-] unknown
+NSC.755983 N1(CCC(CC1)NC(=O)c1ccc(c(c1)OC)Nc1nc2c(cn1)N(C(=O)[C@H](N2C1CCCC1)CC)C)C CHEMBL3609305 XQVVPGYIWAGRNI-QFIPXVFZSA-N 0.57 unknown
+NSC.755984 c1ccc(c(c1)C(=O)N/N=C/c1oc(cc1)C)Oc1ccccc1 CHEMBL3187418 JJEDWBQZCRESJL-UHFFFAOYSA-N 0.57 unknown
+NSC.755982 C(=O)([C@@H](NC(=O)[C@H](C(C)C)O)C)N[C@@H]1C(=O)N(CCc2c1cccc2)C CHEMBL520733 PKXWXXPNHIWQHW-RCBQFDQVSA-N 0.71 PSEN1 PSEN1 PC00152,PC00053,PC00060 PC00207,PC00121,PC00060 signaling molecule,hydrolase,calcium-binding protein multiple
+NSC.756879 n1(c2c(c(n1)c1ccc(o1)CO)cccc2)Cc1ccccc1 CHEMBL333985 OQQVFCKUDYMWGV-UHFFFAOYSA-N 0.62 PDE5A,HIF1A PDE5A,HIF1A PC00171,PC00055 PC00171,PC00218 nucleic acid binding,transcription factor multiple
+NSC.757148 c1(cccc(c1)c1sc(c(c1)NC(=O)N)C(=O)N[C@@H]1CNCCC1)F CHEMBL2041933 IAYGCINLNONXHY-LBPRGKRZSA-N 0.67 CHEK1,KCNH2,CHEK2 CHEK1,KCNH2,CHEK2 PC00167 PC00220 transferase transferase
+NSC.757149 C1C[C@H](CC[C@@H]1NC(=O)c1cc(c(cc1)Nc1nc2c(cn1)N(C(=O)[C@H](N2C(C)C)CC)C)OC)N1CCN(CC2CC2)CC1 CHEMBL2134625 SXNJFOWDRLKDSF-UHFFFAOYSA-N 0.4 unknown
+NSC.757333 c1c(nn2c(c1)ncc2c1cc(ccc1)OC(F)(F)F)NCC1CCN(CC1)C CHEMBL1952329 MHXGEROHKGDZGO-UHFFFAOYSA-N 0.69 PIM1,PIM3,PIM2,KCNH2,FLT3 PIM1,PIM3,PIM2,KCNH2,FLT3 PC00205 PC00220 transferase transferase
+NSC.757334 c1(ccc(cc1)C(=O)N(c1cnc(cc1)Oc1cc2c(cc1)n(c(c2)C(=O)N1CCN(CC1)Cc1ccc(cc1)OC(F)F)C)C)C(F)(F)F unknown
+NSC.757437 [C@@H]1([C@](CC[C@@H](O1)[C@]1(O[C@]2(CC1)[C@@H](C=C[C@@]1(O2)O[C@@H]([C@H](C[C@H]1C)C)[C@H](C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H](CC[C@@H]1C)[C@@H](CC)C(=O)O)C)O)C)CC)O)C)(CC)O)C CHEMBL2135651 KQXDHUJYNAXLNZ-DLOCPGDYSA-N 0.17 unknown
+NSC.757438 c1(cnc2c(c1)c(c[nH]2)C(=O)c1c(c(ccc1F)NS(=O)(=O)CCC)F)Cl CHEMBL1230020 YZDJQTHVDDOVHR-UHFFFAOYSA-N 0.6 DMPK,PIK3CA,LRRK2,RET,FLT3 DMPK,PIK3CA,LRRK2,RET,FLT3 PC00061,PC00167,PC00219,PC00050,PC00137 PC00060,PC00220,PC00219,PC00060,PC00220 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein,transferase multiple
+NSC.757439 c1(c(cc2c(c1)ncc(c2Nc1ccc(c(c1)Cl)OCc1ncccc1)C#N)NC(=O)/C=C/CN(C)C)OCC CHEMBL180022 JWNPDZNEKVCWMY-VQHVLOKHSA-N 0.22 PIK3CA,KIT,AAK1,EGFR,ABL1 PIK3CA,KIT,AAK1,EGFR,ABL1 PC00137,PC00167 PC00220,PC00220 transferase,transferase multiple
+NSC.757440 [C@@]12([C@@H](CC[C@H](O1)C[C@@H](/C(=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@H]1N(C(=O)C2=O)CCCC1)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)OP(=O)(C)C)C)/C)O)OC)/C)OC)C)O CHEMBL2103839 BUROJSBIWGDYCN-GAUTUEMISA-N 0.1 unknown
+NSC.757444 c1c(cc2c(c1)c(ncn2)Nc1cc(n[nH]1)CC(=O)Nc1cc(ccc1)F)OCCCN(CCO)CC unknown
+NSC.758005 c1(c(cc2c(c1)c(ncn2)Nc1c(c(ccc1)Cl)F)OC)OC1CCN(CC1)CC(=O)NC CHEMBL2408045 DFJSJLGUIXFDJP-UHFFFAOYSA-N 0.54 CYP1A2,CYP2C9,CYP2C19 CYP1A2,CYP2C9,CYP2C19 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.758006 c1(nccc(c1)Oc1ccc2c(c1)sc(n2)N[C@@H]1CCCC[C@H]1O)C(=O)NC unknown
+NSC.758007 c1(c(cc2c(c1)c(ccn2)Oc1ccc(c(c1)Cl)NC(=O)Nc1noc(c1)C)OC)OC CHEMBL1289494 SPMVMDHWKHCIDT-UHFFFAOYSA-N 0.39 KDR,FLT1,FGF2,PDGFRB,EPHB2 KDR,FLT1,FGF2,PDGFRB,EPHB2 PC00112 PC00207 signaling molecule signaling molecule
+NSC.758242 C1(=O)[C@H]([C@@H](C(=O)N1)c1c2c(cccc2)[nH]c1)c1cn2c3c1cccc3CCC2 CHEMBL3348831 UCEQXRCJXIVODC-UXHICEINSA-N 0.53 unknown
+NSC.783332 n1cc2c(n1C1CCCC1)cc(cc2C(=O)NCc1c(=O)[nH]c(cc1C)C)c1ccc(cc1)CN1CCOCC1 CHEMBL3360855 ZOIBZSZLMJDVDQ-UHFFFAOYSA-N 0.35 EZH2 EZH2 unknown
+NSC.783333 c1c(ccc(c1)C(=O)Nc1ccc(cc1)Nc1nc(nc(c1)C)N)Nc1c2c(ncc1)cccc2 CHEMBL2385823 BQLZOWPMQRHZHH-UHFFFAOYSA-N 0.26 unknown
+NSC.783334 N1(C(=O)c2c(C1=O)cccc2)[C@@H](Cc1c2c(cccc2)[nH]c1)C(=O)O CHEMBL1564869 HPTXLHAHLXOAKV-INIZCTEOSA-N 0.72 DNMT1 DNMT1 unknown
+NSC.758251 c1cc2c3c(c1)c(=O)n(c(=O)c3cc(c2)N)CCN(C)C CHEMBL428676 UPALIKSFLSVKIS-UHFFFAOYSA-N 0.69 unknown
+NSC.758243 c12n(nc(nc1Nc1cc(n[nH]1)C1CC1)N1CCC[C@]1(C(=O)Nc1ccc(nc1)F)C)ccc2 unknown
+NSC.758244 c1(cccc(c1)c1nn(c(=O)cc1)Cc1cc(ccc1)c1ncc(cn1)OCC1CCN(CC1)C)C#N CHEMBL3402762 AHYMHWXQRWRBKT-UHFFFAOYSA-N 0.38 MET MET unknown
+NSC.758248 c1cnc(nc1)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccnc(c1F)NS(=O)(=O)NC CHEMBL3264002 LMMJFBMMJUMSJS-UHFFFAOYSA-N 0.39 CYP2C9,RAF1,CYP3A4 CYP2C9,RAF1,CYP3A4 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.758249 c1(ccc2c(c1)nc(n2CCN(CC)CC)CCCC)/C=C/C(=O)NO CHEMBL2133870 JHDKZFFAIZKUCU-UHFFFAOYSA-N 0.39 unknown
+NSC.758256 n1c(nc(nc1N1CCOCC1)c1ccc(cc1)NC(=O)Nc1ccc(cc1)C(=O)N1CCC(CC1)N(C)C)N1CCOCC1 CHEMBL592445 DWZAEMINVBZMHQ-UHFFFAOYSA-N 0.41 PIK3CA,PIK3CG,MTOR,PIK3CD,PIK3CB PIK3CA,PIK3CG,MTOR,PIK3CD,PIK3CB PC00137,PC00167,PC00172,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+NSC.758257 c1c(ncc(n1)C#N)Nc1n[nH]c(c1)c1c(cccc1OCCCN)OC CHEMBL3544911 DOTGPNHGTYJDEP-UHFFFAOYSA-N 0.52 unknown
+NSC.756643 C1OCCN(C1)CCOc1ccc(cc1)c1ccc(nc1)CC(=O)NCc1ccccc1 CHEMBL571546 HUNGUWOZPQBXGX-UHFFFAOYSA-N 0.56 SRC SRC unknown
+NSC.756641 c1ccc(cc1)CNC(=O)N1CCC(=O)N2[C@@H]1CN(C(=O)[C@@H]2Cc1ccc(cc1)O)Cc1c2c(ccc1)cccc2 CHEMBL2312139 HQWTUOLCGKIECB-XZWHSSHBSA-N 0.38 unknown
+NSC.756642 c1cc(c(cc1)NC(=O)c1ccc(cc1)CNC(=O)OCc1cnccc1)N CHEMBL27759 INVTYAOGFAGBOE-UHFFFAOYSA-N 0.57 HDAC4,KCNH2,HDAC1,HDAC2,HDAC3 HDAC4,KCNH2,HDAC1,HDAC2,HDAC3 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+NSC.756656 c12c(cc(c(n1)c1ccc(cc1)C1(CCC1)N)c1ccccc1)c1n(cc2)c(=O)[nH]n1 CHEMBL1079175 ULDXWLCXEDXJGE-UHFFFAOYSA-N 0.47 AKT1,AKT2 AKT1,AKT2 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+NSC.756652 c1(c2n(c(n1)[C@@H]1C[C@](C1)(C)O)ccnc2N)c1ccc2c(c1)nc(cc2)c1ccccc1 CHEMBL1996234 PKCDDUHJAFVJJB-UHFFFAOYSA-N 0.44 unknown
+NSC.756657 c1(ccc2c(c1)ccc1c2cccc1)c1cc(nn1c1ccc(cc1)NC(=O)CN)C(F)(F)F CHEMBL1830590 POMAIVHQLYPPAL-UHFFFAOYSA-N 0.33 unknown
+NSC.756658 c1(ccc2c(c1)ccc1c2cccc1)c1cc(nn1c1ccc(cc1)NC(=N)N)C(F)(F)F CHEMBL2332031 UCOYIUOEXIYJFD-UHFFFAOYSA-N 0.18 PDPK1 PDPK1 unknown
+NSC.756653 n1(cnc(c1c1ccnc(n1)OC)c1ccc(cc1)F)C1CC[C@H](CC1)O CHEMBL256835 ZQUSFAUAYSEREK-UHFFFAOYSA-N 0.76 unknown
+NSC.756654 c1c(ccc(c1)C(=O)Nc1cc(ccc1C)NC(=O)c1cc(ccc1)N(C)C)O CHEMBL186526 PYEFPDQFAZNXLI-UHFFFAOYSA-N 0.61 MAPK14,RAF1,BRAF,RIPK2,MAPK11 MAPK14,RAF1,BRAF,RIPK2,MAPK11 PC00167 PC00220 transferase transferase
+NSC.756644 c12c3C(=O)NCCc2c([nH]c1cc(c3)F)c1ccc(cc1)CNC CHEMBL1173055 HMABYWSNWIZPAG-UHFFFAOYSA-N 0.69 PARP1 PARP1 unknown
+NSC.756646 C1=C[C@H]2[C@@H]3[C@H]([C@@H]1C2)C(=O)N(C3=O)c1ccc(cc1)C(=O)Nc1cccc2c1nccc2 CHEMBL2016633 ZGSXEXBYLJIOGF-IDPBPBMLSA-N 0.53 unknown
+NSC.756650 C1(=O)[C@H](c2c(c3c(cccc3)N1)cccc2)NC(=O)C(C(=O)NCC(F)(F)C(F)(F)F)(C)C CHEMBL2138161 OJPLJFIFUQPSJR-UHFFFAOYSA-N 0.46 unknown
+NSC.756649 c1(nc(c([nH]1)c1ncccc1)c1cc2c(cc1)OCO2)c1ccc(cc1)C(=O)N unknown
+NSC.756648 c1(nc(ncc1Cl)N[C@H](c1ncc(cn1)F)C)Nc1n[nH]c(c1)C CHEMBL2141865 PDOQBOJDRPLBQU-UHFFFAOYSA-N 0.65 unknown
+NSC.756647 c1c(cc2c(c1)n1c(s2)nc(c1)c1ccc(cc1)NC(=O)Nc1noc(c1)C(C)(C)C)OCCN1CCOCC1 CHEMBL576982 CVWXJKQAOSCOAB-UHFFFAOYSA-N 0.26 PTK2B,SIK1,STK32C,ANKK1,EPHA5 PTK2B,SIK1,STK32C,ANKK1,EPHA5 PC00050,PC00167,PC00219,PC00061 PC00060,PC00220,PC00219,PC00060 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein multiple
+NSC.756660 c1(cc(c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O)O)O CHEMBL50 REFJWTPEDVJJIY-UHFFFAOYSA-N 0.43 HSD17B2,CA5A,CA5B,CA6,CA7 HSD17B2,CA5A,CA5B,CA6,CA7 PC00198,PC00092 PC00176,PC00176 oxidoreductase,oxidoreductase multiple
+NSC.756662 c1(ccc2c(c1)c(c(Cc1c(c3c(ccc(c3)C(=O)OCC)[nH]1)C)[nH]2)C)C(=O)OCC unknown
+NSC.756875 c1c(ccc(c1)[C@H]1[C@@H](c2ccc(cc2)Cl)N(C(=N1)c1c(cc(cc1)OC)OC(C)C)C(=O)N1CCNC(=O)C1)Cl CHEMBL2152332 BDUHCSBCVGXTJM-IZLXSDGUSA-N 0.39 MDM2 MDM2 PC00077 PC00171 nucleic acid binding nucleic acid binding
+NSC.756876 c1c(ccc(c1)[C@H]1[C@@H](c2ccc(cc2)Cl)N(C(=N1)c1c(cc(cc1)OC)OC(C)C)C(=O)N1CCNC(=O)C1)Cl CHEMBL2152332 BDUHCSBCVGXTJM-IZLXSDGUSA-N 0.39 MDM2 MDM2 PC00077 PC00171 nucleic acid binding nucleic acid binding
+NSC.756874 C1CCCC(C1)COc1nc(nc(c1N=O)N)N CHEMBL303958 DGWXOLHKVGDQLN-UHFFFAOYSA-N 0.79 CDK2,CDK1,ATR,CCNB1 CDK2,CDK1,ATR,CCNB1 PC00167,PC00138,PC00197,PC00168 PC00220,PC00220,PC00095,PC00197 transferase,transferase,enzyme modulator,receptor multiple
+NSC.722134 [C@]12([C@H](C3=C([C@]4([C@H](OC(=O)/C(=C\N(CC=C)CC=C)/C4=C(C3=O)O)COC)C)[C@@H](C1)OC(=O)C)CCC2=O)C CHEMBL411907 QIUASFSNWYMDFS-NILGECQDSA-N 0.29 unknown
+NSC.751297 n1ccc(cc1)NC(=O)[C@H]1CC[C@@H](CC1)[C@@H](C)N CHEMBL1994526 IYOZTVGMEWJPKR-UHFFFAOYSA-N 0.86 unknown
+NSC.752493 c1(ccc(cc1[N+](=O)[O-])C(=O)N)I CHEMBL1170047 MDOJTZQKHMAPBK-UHFFFAOYSA-N 0.51 unknown
+NSC.754344 c1(ccc(cc1NCC(=O)[O-])CS(=O)(=O)/C=C/c1c(cc(cc1OC)OC)OC)OC unknown
+NSC.754345 C1N(CCC(C1)c1ccc(c(c1)C1=CCCCC1)NC(=O)c1ncc(C#N)[nH]1)C(=O)CN(C)C unknown
+NSC.754346 c1(c2c(ncc1)cc(cc2)OC)Oc1ccc(nc1)NC(=O)c1c(n(n(c1=O)c1ccccc1)CC(C)(C)O)C CHEMBL460472 GLBZSOQDAOLMGC-UHFFFAOYSA-N 0.29 MET,IGF1R,KDR,AURKB,CDK5R1 MET,IGF1R,KDR,AURKB,CDK5R1 PC00167,PC00138 PC00220,PC00095 transferase,enzyme modulator multiple
+NSC.754348 c1c(cc2c(c1F)C[C@H](CC2)N[C@H](C(=O)Nc1ncn(c1)C(CNCC(C)(C)C)(C)C)CCC)F CHEMBL1770916 VFCRKLWBYMDAED-REWPJTCUSA-N 0.45 unknown
+NSC.754352 c1(nc2c(cn1)c(=O)n(n2c1nc(ccc1)C(C)(C)O)CC=C)Nc1ccc(cc1)N1CCN(CC1)C CHEMBL1976040 BKWJAKQVGHWELA-UHFFFAOYSA-N 0.37 unknown
+NSC.754349 c12c(ncnc1N1CCN(CC1)C(=S)NCc1cc3c(cc1)OCO3)c1c(o2)cccc1 CHEMBL2103851 FOFDIMHVKGYHRU-UHFFFAOYSA-N 0.48 AXL AXL unknown
+NSC.754350 N1(CC[C@@]2(CC(=O)/C(=C/c3ccccc3)/[C@H]1C2)c1cc(ccc1)O)C CHEMBL3350264 YVMTWTZIAIUURI-VQSNLYSRSA-N 0.85 unknown
+NSC.754353 c1c(nc(nc1N1CCOCC1)N1CCOCC1)c1c(cc(nc1)N)C(F)(F)F CHEMBL2017974 CWHUFRVAEUJCEF-UHFFFAOYSA-N 0.82 PIK3CA,KCNH2,PIK3CB,PIK3CD,PIK3CG PIK3CA,KCNH2,PIK3CB,PIK3CD,PIK3CG PC00137 PC00220 transferase transferase
+NSC.754354 C1N(CCN(C1)Cc1cc2c(cc1)ncn2c1cc(c(s1)C(=O)N)O[C@@H](c1ccccc1C(F)(F)F)C)C CHEMBL2144434 ZHJGWYRLJUCMRT-UHFFFAOYSA-N 0.35 unknown
+NSC.754355 c1ccc2c(c1C(=O)N)nn(c2)c1ccc(cc1)[C@@H]1CCCNC1 CHEMBL1097260 PCHKPVIQAHNQLW-AWEZNQCLSA-N 0.78 PARP1 PARP1 unknown
+NSC.754356 n1c(nc(c(c1)C(F)(F)F)NCc1cccnc1N(S(=O)(=O)C)C)Nc1ccc2c(c1)CC(=O)N2 CHEMBL1084546 MZDKLVOWGIOKTN-UHFFFAOYSA-N 0.44 PTK2B,PTK2,CYP3A4 PTK2B,PTK2,CYP3A4 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.754357 c1cnc(cc1Oc1cc2c(cc1)n(c(n2)Nc1ccc(cc1)C(F)(F)F)C)c1ncc(C(F)(F)F)[nH]1 CHEMBL558752 YABJJWZLRMPFSI-UHFFFAOYSA-N 0.25 EIF2AK4,KIT,CSF1R,CDK19,EPHA7 EIF2AK4,KIT,CSF1R,CDK19,EPHA7 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+NSC.754358 C1(=O)N([C@H](C(=O)N(c2c1cc(cc2)I)CCCN1CCN(CC1)C)c1ccc(cc1)Cl)[C@H](C)c1ccc(cc1N)Cl CHEMBL208562 NUKCQDDVORQLDB-OLILMLBXSA-N 0.24 MDM2 MDM2 PC00077 PC00171 nucleic acid binding nucleic acid binding
+NSC.754360 c1(c(cc2c(c1)[C@]1(C(=O)N2)[C@@H](CC(C)(C)C)NC(C(=O)NCC[C@@H](CO)O)[C@@H]1c1cccc(c1)Cl)Cl)F CHEMBL3665578 UNXQGBMZYKHQCO-UQBRPQJYSA-N 0.36 MDM2 MDM2 PC00077 PC00171 nucleic acid binding nucleic acid binding
+NSC.754359 c1(ccccc1)CCN(C(=O)C(F)(F)F)C[C@H]1N(CCC1)C(=O)[C@H]([C@@H](C)OCC#CC#CCO[C@H]([C@@H](C(=O)N1[C@@H](CN(CCc2ccccc2)C(=O)C(F)(F)F)CCC1)NC(=O)C(C)NC)C)NC(=O)[C@H](C)NC unknown
+NSC.754361 c1(ccc(cc1)c1ccn2c(c1)ncc2c1cc(ccc1)NC(=O)NCC(F)(F)F)F CHEMBL3647337 BCAIAJFLSCRMPZ-UHFFFAOYSA-N 0.42 FGFR3 FGFR3 unknown
+NSC.754364 n1c(cc(nc1SC)Oc1ccc(cc1)c1nnc([nH]1)Nc1cc(ccc1)C(F)(F)F)N unknown
+NSC.754362 c12c(ccc(c1)c1c(nc(c3ccc(cc3)OCCN(C)C)[nH]1)c1ccncc1)/C(=N/O)/CC2 CHEMBL1891617 MLSAQOINCGAULQ-UHFFFAOYSA-N 0.31 unknown
+NSC.754365 c1(cccc2c1ccc1nc3cccc(c3nc21)C(=O)N[C@@H](CN(C)C)C)OC CHEMBL162310 ACAXGYADTLFREX-UHFFFAOYSA-N 0.42 unknown
+NSC.754366 c12c(nc3c(n1)c(ccc3)C)cccc2C(=O)NCCNCCNCCNC(=O)c1c2c(ccc1)nc1c(n2)c(ccc1)C CHEMBL30424 SFOADSRLCHRTKT-UHFFFAOYSA-N 0.13 unknown
+NSC.754367 c1ccc2c(c1)cc1c(n2)c(ccc1)C(=O)NCCN(C)C unknown
+NSC.755385 O=S(=O)(N1CCN(CC1)Cc1cc2nc(nc(c2s1)N1CCOCC1)c1cccc2c1cn[nH]2)C CHEMBL521851 LHNIIDJUOCFXAP-UHFFFAOYSA-N 0.43 ANKK1,EPHA5,MYLK3,PKMYT1,GRK4 ANKK1,EPHA5,MYLK3,PKMYT1,GRK4 PC00167 PC00220 transferase transferase
+NSC.755386 c1c(cc2c(c1)c(=O)n(c(n2)[C@@H](C(C)C)N(CCCN)C(=O)c1ccc(cc1)C)Cc1ccccc1)Cl CHEMBL2326523 QJZRFPJCWMNVAV-MHZLTWQESA-N 0.31 unknown
+NSC.755387 c1ccc2c(c1)C(=O)c1c(C2=O)n(c([n+]1Cc1nccnc1)C)CCOC unknown
+NSC.755389 c1(c(cc2c(c1)c(c(cn2)C#N)Nc1cc(c(c(c1)Cl)OC)Cl)OCCCN1CCN(CC1)C)OC unknown
+NSC.755400 c1(c(cc(cc1)NC(=O)c1ccc(cc1)CN1CCN(CC1)C)Nc1nc(cs1)c1cccnc1)C CHEMBL1908391 WJEOLQLKVOPQFV-UHFFFAOYSA-N 0.36 ABL1,FLT4,MET,CDC42BPG,TNNI3K ABL1,FLT4,MET,CDC42BPG,TNNI3K PC00167 PC00220 transferase transferase
+NSC.755401 [C@H](CCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)(N)C(=O)O CHEMBL3137306 CATMPQFFVNKDEY-DGCLKSJQSA-N 0.47 unknown
+NSC.755606 c1(c(cc2c(c1)c(ncn2)Oc1c(c2c(cc1)[nH]c(c2)C)F)OCCCN1CCCC1)OC CHEMBL491473 XXJWYDDUDKYVKI-UHFFFAOYSA-N 0.37 IRAK3,AURKB,PIK3CA,DMPK,ABL1 IRAK3,AURKB,PIK3CA,DMPK,ABL1 PC00167,PC00061,PC00219,PC00050,PC00137 PC00220,PC00060,PC00219,PC00060,PC00220 transferase,calcium-binding protein,transfer/carrier protein,calcium-binding protein,transferase multiple
+NSC.755761 S1CCc2c(C1)c(nc(n2)c1ccc(cc1)C(F)(F)F)O CHEMBL1086580 KLGQSVMIPOVQAX-UHFFFAOYSA-N 0.87 TNKS2,IMPDH2,PARP1,TNKS,WNT3A TNKS2,IMPDH2,PARP1,TNKS,WNT3A PC00153,PC00198,PC00092,PC00207 PC00176,PC00176,PC00121,PC00207 oxidoreductase,oxidoreductase,hydrolase,signaling molecule multiple
+NSC.755762 C1OCCN(C1)Cc1ccc(cc1)c1c(onc1C(=O)NCC)c1c(cc(c(c1)C(C)C)O)O CHEMBL252164 NDAZATDQFDPQBD-UHFFFAOYSA-N 0.48 HSP90AB1,HSP90B1,HSP90AA1,TRAP1 HSP90AB1,HSP90B1,HSP90AA1,TRAP1 PC00028 PC00072 chaperone chaperone
+NSC.755763 c1c(ccc(c1F)Nc1cnccc1C(=O)NC[C@@H](CO)O)I CHEMBL2107832 VIUAUNHCRHHYNE-JTQLQIEISA-N 0.52 MAP2K1 MAP2K1 unknown
+NSC.755765 c1(ccc2c(c1)/C(=C/c1cc(c(c(c1)Br)O)Br)/C(=O)N2)I CHEMBL1880739 LMXYVLFTZRPNRV-UHFFFAOYSA-N 0.41 unknown
+NSC.755766 c1ncc2c(c1)c(ccc2)S(=O)(=O)NCCNC/C=C/c1ccc(cc1)Br CHEMBL1987756 ZKZXNDJNWUTGDK-UHFFFAOYSA-N 0.52 unknown
+NSC.755769 c1cc(c2c(c1)c(=O)cc(o2)N1CCOCC1)c1ccccc1 CHEMBL98350 CZQHHVNHHHRRDU-UHFFFAOYSA-N 0.73 MTOR,PIK3CA,ATM,ATR,PIK3CB MTOR,PIK3CA,ATM,ATR,PIK3CB PC00167,PC00172,PC00171,PC00197,PC00137 PC00220,PC00220,PC00171,PC00197,PC00220 transferase,transferase,nucleic acid binding,receptor,transferase multiple
+NSC.755770 c1cc(c(c(c1C(=O)NOC[C@@H](CO)O)Nc1ccc(cc1F)I)F)F CHEMBL507836 SUDAHWBOROXANE-VIFPVBQESA-N 0.36 unknown
+NSC.755771 c1cc(c(cc1)C(=O)O)SC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C CHEMBL2140266 WUILNKCFCLNXOK-UHFFFAOYSA-N 0.37 unknown
+NSC.755772 n1ccc(cc1)c1c(nc(c2ccc(cc2)S(=O)C)[nH]1)c1ccc(cc1)F unknown
+NSC.755773 c1ccc2c(c1)c1c3c(c2=O)cccc3[nH]n1 CHEMBL7064 ACPOUJIDANTYHO-UHFFFAOYSA-N 0.49 MAPK9,TTK,MAPK8,MAPK10 MAPK9,TTK,MAPK8,MAPK10 PC00167 PC00220 transferase transferase
+NSC.755774 c12c3c4c5c(c1c1c(n2[C@]2(O[C@@H](n3c3c4cccc3)C[C@H]([C@H]2OC)NC)C)cccc1)CNC5=O CHEMBL2375177 HKSZLNNOFSGOKW-UAXGJYLHSA-N 0.41 unknown
+NSC.755775 c1(c(cc2c(c1)c(ccn2)Oc1ccc(cc1F)NC(=O)C1(C(=O)Nc2ccc(cc2)F)CC1)OCCCN1CCOCC1)OC CHEMBL1230609 CXQHYVUVSFXTMY-UHFFFAOYSA-N 0.15 MET,FLT3,KDR,MST1R,FLT1 MET,FLT3,KDR,MST1R,FLT1 unknown
+NSC.767189 c1(ccc2c(n1)nc(nc2N1CCOC[C@@H]1C)N1CCOC[C@@H]1C)c1cccc(c1)C(=O)NC CHEMBL2336325 JUSFANSTBFGBAF-IRXDYDNUSA-N 0.63 MTOR,KCNH2 MTOR,KCNH2 PC00167,PC00172,PC00171 PC00220,PC00220,PC00171 transferase,transferase,nucleic acid binding multiple
+NSC.758484 [C@H](C(=O)OCC)(c1ccccc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)CC[C@@H](C(=O)OCC)N CHEMBL2139051 GWEJFLVSOGNLSS-UHFFFAOYSA-N 0.3 unknown
+NSC.758485 n1cc(c(nc1Nc1cc(ccc1)NC(=O)N1CCCC1)NCCc1nc[nH]c1)Br CHEMBL3916849 DMMILYKXNCVKOJ-UHFFFAOYSA-N 0.41 PDPK1 PDPK1 unknown
+NSC.758486 C1C(CC2=C(C1=O)C(C(=C(N2)C)C(=O)OCCOC)c1cc(ccc1)O)c1c(cccc1)OC CHEMBL1243339 ZXSWZQSYZYMZKS-UHFFFAOYSA-N 0.47 unknown
+NSC.758488 c1cc(cc(c1NC(=O)NCC)OC)c1ncc(c(n1)N[C@@H](CCC)c1cccnc1)C CHEMBL552212 MTJHLONVHHPNSI-IBGZPJMESA-N 0.44 unknown
+NSC.758489 c1(ccncc1)NC(=O)C(=O)c1c2c(n(c1)Cc1ccc(cc1)Cl)cccc2 CHEMBL49642 SOLIIYNRSAWTSQ-UHFFFAOYSA-N 0.4 unknown
+NSC.758591 n1cccc2c1ccc(c2)Sc1n2c(nn1)ccc(n2)c1cnn(c1)C CHEMBL1236107 BCZUAADEACICHN-UHFFFAOYSA-N 0.49 SRPK3,NEK6,EIF2AK1,RPS6KA6,LATS2 SRPK3,NEK6,EIF2AK1,RPS6KA6,LATS2 PC00167,PC00061,PC00193,PC00219,PC00050 PC00220,PC00060,PC00220,PC00219,PC00060 transferase,calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein multiple
+NSC.758773 c1ccc2c(c1)nc(nc2N(c1ccc(cc1)OC)C)C CHEMBL492399 SNHCRNMVYDHVDT-UHFFFAOYSA-N 0.73 unknown
+NSC.758871 c1(c(ccc(c1)c1nc2c(cc1)c(nc(n2)N1CCOC[C@@H]1C)N1[C@H](COCC1)C)OC)CO CHEMBL3693562 KVLFRAWTRWDEDF-DLBZAZTESA-N 0.61 unknown
+NSC.758872 c1(cc(c2c(c1)ncnc2Nc1c(ccc2c1OCO2)Cl)OC1CCOCC1)OCCN1CCN(CC1)C CHEMBL217092 OUKYUETWWIPKQR-UHFFFAOYSA-N 0.45 SRC,YES1,LCK,ABL1,KIT SRC,YES1,LCK,ABL1,KIT unknown
+NSC.758873 c1cc(ccc1Cl)c1ccccc1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N[C@@H](CSc1ccccc1)CCN(C)C CHEMBL376408 HPLNQCPCUACXLM-PGUFJCEWSA-N 0.06 BCL2L1,BAD,MCL1,BCL2L10,BCL2 BCL2L1,BAD,MCL1,BCL2L10,BCL2 PC00207 PC00207 signaling molecule signaling molecule
+NSC.759094 c1(nc(nc(c1)N1CCN(CC1)C)C#Cc1ccccc1)Nc1n[nH]c(c1)C unknown
+NSC.759095 c1(ccc2c(c1)cccn2)C(F)(F)c1n2c(nn1)ccc(n2)c1cnn(c1)C CHEMBL2133806 JRWCBEOAFGHNNU-UHFFFAOYSA-N 0.48 MET,PDE3A MET,PDE3A unknown
+NSC.759096 c1cnc(c(c1)N)/C=N/NC(=S)N CHEMBL231616 XMYKNCNAZKMVQN-NYYWCZLTSA-N 0.35 unknown
+NSC.759498 c1c(ccc(c1)Nc1nccc(n1)c1sc(nc1C)N)N1CCOCC1 CHEMBL482967 GPSZYOIFQZPWEJ-UHFFFAOYSA-N 0.73 AURKA,AURKB,FLT3,KDR,CCNE1 AURKA,AURKB,FLT3,KDR,CCNE1 PC00167,PC00138 PC00220,PC00095 transferase,enzyme modulator multiple
+NSC.759658 c12c(ccc(c1)c1cc(nc(n1)NC)N1[C@@H](CC[C@@H](C1)C(=O)NC1CCCCC1)C)c(n[nH]2)N CHEMBL1765740 QLPHOXTXAKOFMU-WBVHZDCISA-N 0.46 AURKA,PDPK1,AURKB,TGFBR1,ROCK1 AURKA,PDPK1,AURKB,TGFBR1,ROCK1 PC00167,PC00205,PC00035 PC00220,PC00220,PC00197 transferase,transferase,receptor multiple
+NSC.759661 c1ccc2c(c1F)c(c(c(=O)[nH]2)c1nc2c([nH]1)cc(cc2)N1CCN(CC1)C)N CHEMBL522892 PIQCTGMSNWUMAF-UHFFFAOYSA-N 0.49 FLT3,ALK,AURKC,BMPR2,CSF1R FLT3,ALK,AURKC,BMPR2,CSF1R PC00167,PC00205,PC00035 PC00220,PC00220,PC00197 transferase,transferase,receptor multiple
+NSC.759659 C1CC(=C(CC1(C)C)CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1cc(c(cc1)N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)C(F)(F)F)c1ccc(cc1)Cl CHEMBL443684 JLYAXFNOILIKPP-KXQOOQHDSA-N 0.1 unknown
+NSC.759657 C1N(CCC(C1)CNCc1cn(c2c1cccc2)C)c1ncc(cn1)C(=O)NO CHEMBL2105763 PAWIYAYFNXQGAP-UHFFFAOYSA-N 0.44 HDAC4,HDAC8,HDAC3,HDAC5,HDAC1 HDAC4,HDAC8,HDAC3,HDAC5,HDAC1 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+NSC.759660 n12c(c(ncn1)N)c(nc2C1CCC(CC1)C(=O)[O-])c1cc2c(c(ccc2)OC)[nH]1 unknown
+NSC.759677 c12c(cnc(n1)Nc1cc(c(cc1)C(=O)O)OC)CN=C(c1c2ccc(c1)Cl)c1c(cccc1OC)F CHEMBL483158 ZLHFILGSQDJULK-UHFFFAOYSA-N 0.33 AURKA,AURKB,GABRA1,LCK AURKA,AURKB,GABRA1,LCK PC00167,PC00037,PC00023 PC00220,PC00227,PC00227 transferase,transporter,transporter multiple
+NSC.759675 c1(n[nH]c2c1cccc2)/C=C/c1ccc(cc1)C(=O)N1CCNCC1 CHEMBL3184303 YYLKKYCXAOBSRM-UHFFFAOYSA-N 0.78 unknown
+NSC.759676 c12c(nc(nc1N1CCOCC1)c1cccc(c1)O)c1c(o2)nccc1 CHEMBL573339 TUVCWJQQGGETHL-UHFFFAOYSA-N 0.6 CDK3,CDK8,CDK9,CSNK1G2,DAPK3 CDK3,CDK8,CDK9,CSNK1G2,DAPK3 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+NSC.760144 C1CN(CCO1)Cc1ccc2c(c1)nc([nH]2)c1n[nH]cc1NC(=O)NC1CC1 CHEMBL495727 LOLPPWBBNUVNQZ-UHFFFAOYSA-N 0.54 AURKA,AURKB,CCNB1,CCNA2,FLT3 AURKA,AURKB,CCNB1,CCNA2,FLT3 PC00167,PC00138 PC00220,PC00095 transferase,enzyme modulator multiple
+NSC.760143 c1ccc(cn1)c1ccnc(n1)NCc1ccc(cc1)C(=O)Nc1c(cccc1)N CHEMBL272980 HRNLUBSXIHFDHP-UHFFFAOYSA-N 0.43 NCOR1,KCNH2,HDAC2,HDAC3,HDAC11 NCOR1,KCNH2,HDAC2,HDAC3,HDAC11 PC00087,PC00198,PC00171,PC00217 PC00121,PC00176,PC00171,PC00218 hydrolase,oxidoreductase,nucleic acid binding,transcription factor multiple
+NSC.760764 c1c(nc2c(c1)c(=O)c(cn2c1nccs1)C(=O)O)N1C[C@@H]([C@H](C1)OC)NC CHEMBL2109986 XZAFZXJXZHRNAQ-UHFFFAOYSA-N 0.65 unknown
+NSC.760765 c12n(ncnc1Nc1cccc(c1)OC)ccc2CN1C[C@H]([C@@H](CC1)N)O CHEMBL3545396 CSGQVNMSRKWUSH-IAGOWNOFSA-N 0.63 unknown
+NSC.760841 C1CCCN(C1)CCCOc1c(cc2c(c1)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)OC(C)C)OC CHEMBL124660 UXXQOJXBIDBUAC-UHFFFAOYSA-N 0.34 PLK1,PLK3,PRKCE,CLK3,CAMK4 PLK1,PLK3,PRKCE,CLK3,CAMK4 PC00061,PC00167,PC00166,PC00219,PC00050 PC00060,PC00220,PC00085,PC00219,PC00060 calcium-binding protein,transferase,cytoskeletal protein,transfer/carrier protein,calcium-binding protein multiple
+NSC.760842 n12c([C@@H](N(CC1)C(=O)[C@H](CSSC[C@@H](C(=O)N1CCn3c([C@@H]1CC1CCCCC1)nc(c3)c1ccccc1)N)N)CC1CCCCC1)nc(c2)c1ccccc1 unknown
+NSC.760843 c1(c(nccc1)NCc1ccncc1)C(=O)Nc1ccc2c(c1)NCC2(C)C CHEMBL572881 RAHBGWKEPAQNFF-UHFFFAOYSA-N 0.63 ZAP70,MELK,NEK7,RIPK1,FLT3 ZAP70,MELK,NEK7,RIPK1,FLT3 PC00167,PC00193 PC00220,PC00220 transferase,transferase multiple
+NSC.761070 c1(c(ncc(n1)c1ccc(cc1)S(=O)(=O)C)N)C(=O)Nc1ccccc1 CHEMBL1766779 DUIHHZKTCSNTGM-UHFFFAOYSA-N 0.73 PRKDC,ATM,ATR PRKDC,ATM,ATR PC00167,PC00172,PC00171,PC00197 PC00220,PC00220,PC00171,PC00197 transferase,transferase,nucleic acid binding,receptor multiple
+NSC.761069 c1(nc(ccn1)c1cccnc1Oc1ccc(cc1)Nc1c2c(c(nn1)c1cc(cs1)C)cccc2)N CHEMBL2140408 IVUGFMLRJOCGAS-UHFFFAOYSA-N 0.26 unknown
+NSC.761188 C1O[C@@H](CNC1)COc1cc(c(cc1NC(=O)Nc1cnc(cn1)C)Br)C CHEMBL3039517 SYYBDNPGDKKJDU-ZDUSSCGKSA-N 0.67 unknown
+NSC.761189 c1c(ccc(c1)Cl)OCCCCCCN/C(=N\C#N)/Nc1cc[n+](cc1)COC(=O)OCCOCCOCCOCCOC unknown
+NSC.761192 c1nc(c2c(n1)n(cc2)[C@@H]1C[C@H]([C@H](C1)O)COS(=O)(=O)N)NC1c2c(CC1)cccc2 CHEMBL3936601 MPUQHZXIXSTTDU-LTDCPUDJSA-N 0.53 unknown
+NSC.761194 n1ccc2c(c1N)nc(n2CCNCC(C)(C)C)Sc1c(cc2c(c1)OCO2)N(C)C CHEMBL2419346 RVJIQAYFTOPTKK-UHFFFAOYSA-N 0.54 TRAP1 TRAP1 unknown
+NSC.761193 c1ncc2c(c1)c(nc1c2ccc(c1)C(=O)O)Nc1cc(ccc1)Cl CHEMBL1230165 MUOKSQABCJCOPU-UHFFFAOYSA-N 0.52 unknown
+NSC.761215 c12c(n(c(=O)c(c1Nc1ccc(cc1F)I)F)C)ncn(c2=O)C[C@H](CO)O CHEMBL2131626 RCLQNICOARASSR-UHFFFAOYSA-N 0.45 unknown
+NSC.761216 c1cnc2c(c1c1c3n(nc1c1nc(ccc1)C)CCC3)cc(cc2)C(=O)N CHEMBL2364611 IVRXNBXKWIJUQB-UHFFFAOYSA-N 0.6 unknown
+NSC.761217 c1(c(cc(cc1)c1ncon1)F)CN([C@@H](C(=O)N)CCC(F)(F)F)S(=O)(=O)c1ccc(cc1)Cl CHEMBL1090771 XEAOPVUAMONVLA-QGZVFWFLSA-N 0.43 unknown
+NSC.761387 c1(ccc(cc1)Cl)CC1(CCN(CC1)c1ncnc2c1cc[nH]2)N CHEMBL263664 RZIDZIGAXXNODG-UHFFFAOYSA-N 0.77 ROCK2,CYP2E1,CYP2A6,GSK3B,AKT1 ROCK2,CYP2E1,CYP2A6,GSK3B,AKT1 PC00050,PC00167,PC00219,PC00061 PC00060,PC00220,PC00219,PC00060 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein multiple
+NSC.761692 c12ccc3c(c(=O)c1cc(cn2)c1cn(nc1)C)cc(cc3)CS(=O)(=O)NCc1ncccc1 CHEMBL2323775 VMJFTOSOFDEKTM-UHFFFAOYSA-N 0.41 MET,MST1R,CYP2C9,CYP3A4 MET,MST1R,CYP2C9,CYP3A4 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.752840 c1ccc2c(c1C(=O)N)nc([C@]1(CCCN1)C)[nH]2 CHEMBL521880 JNAHVYVRKWKWKQ-UHFFFAOYSA-N 0.74 PARP1 PARP1 unknown
+NSC.760444 c1c(ccc(c1)[C@@](c1n(cnc1)C)(N)c1ccc2c(c1)c(cc(=O)n2C)c1cc(ccc1)Cl)Cl CHEMBL243659 PLHJCIYEEKOWNM-MHZLTWQESA-N 0.36 unknown
+NSC.760442 C1N(CCC(C1)CCCCNC(=O)/C=C/c1cnccc1)C(=O)c1ccccc1 CHEMBL2131289 KPBNHDGDUADAGP-UHFFFAOYSA-N 0.55 unknown
+NSC.760536 n1c(nc2c(c1C)cc(c(=O)n2[C@@H]1CC[C@H](CC1)OCCO)c1ccc(nc1)OC)N CHEMBL1234354 XDLYKKIQACFMJG-WKILWMFISA-N 0.62 PIK3CA,MTOR,AKT1 PIK3CA,MTOR,AKT1 PC00167,PC00172,PC00061,PC00171,PC00219,PC00050,PC00137 PC00220,PC00220,PC00060,PC00171,PC00219,PC00060,PC00220 transferase,transferase,calcium-binding protein,nucleic acid binding,transfer/carrier protein,calcium-binding protein,transferase multiple
+NSC.761690 c1(ccc2c(c1)cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](C(=O)N(C)C)O)[nH]2)Cl CHEMBL98283 HINJNZFCMLSBCI-HKUYNNGSSA-N 0.6 PYGL PYGL PC00187 PC00220 transferase transferase
+NSC.761691 n1c(cn2c(c1Nc1snc(c1)CN(C(CO)(C)C)CC)ncc2c1cn[nH]c1)C CHEMBL1232515 RHGZQGXELRMGES-UHFFFAOYSA-N 0.4 CHEK1,IRAK4,LCK,KDR,PRKCA CHEK1,IRAK4,LCK,KDR,PRKCA PC00050,PC00167,PC00219,PC00061 PC00060,PC00220,PC00219,PC00060 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein multiple
+NSC.761693 c1(ncc(nc1C(=O)Nc1ccccc1)c1ccc(cc1)S(=O)(=O)C(CN(C)C)C)N CHEMBL1766797 GNEFGLFGNKFHAR-UHFFFAOYSA-N 0.58 PRKDC,ATR,ATM PRKDC,ATR,ATM PC00167,PC00172,PC00171,PC00197 PC00220,PC00220,PC00171,PC00197 transferase,transferase,nucleic acid binding,receptor multiple
+NSC.761760 n1c(c2c(cc[nH]c2=O)NC[C@@H](O)c2cccc(c2)Cl)[nH]c2c1c(cc(c2)N1CCOCC1)C CHEMBL2005886 ZWVZORIKUNOTCS-UHFFFAOYSA-N 0.33 unknown
+NSC.761759 C1CC[C@H](CN1C)NC(=O)c1ccc(c(c1)OC)Nc1nc2c(cn1)N(C(=O)C(CN2C1CCCC1)(C)C)C unknown
+NSC.761879 c1(ccc2c(c1)nc(c1c3c(ccccc3)[nH]c1=O)[nH]2)N1CCN(CC1)C unknown
+NSC.761931 c1ccc2c(c1)c(n[nH]2)/C=C/c1ccccc1NC(=O)c1ccccc1 unknown
+NSC.762151 C1N(CCC(C1)NC(=O)c1c(c2c(c(c1)c1cc(ccc1)S(=O)(=O)CC)c1c(ncc(c1)C)[nH]2)C)C CHEMBL3544932 WKDACQVEJIVHMZ-UHFFFAOYSA-N 0.41 unknown
+NSC.762153 c1c(ccc(c1)c1ccc(cc1)/C=C/C(=O)NO)OC CHEMBL561209 WKQPXLKFQLGQSM-NYYWCZLTSA-N 0.51 HDAC2,HDAC6,HDAC9,HDAC8,HDAC11 HDAC2,HDAC6,HDAC9,HDAC8,HDAC11 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+NSC.762154 N1(CCC(CC1)NC(=O)c1ccc(c(c1)OC)Nc1nc2c(cn1)N(C(=O)C(CN2C1CCCC1)(F)F)C)C CHEMBL2392553 DJNZZLZKAXGMMC-UHFFFAOYSA-N 0.57 PLK1 PLK1 unknown
+NSC.762381 c1ccc2c(c1NC(=O)Nc1cc(ccc1OC)Br)ccn2Cc1cc(ncc1)N CHEMBL3545155 ZXBFYBLSJMEBEP-UHFFFAOYSA-N 0.38 unknown
+NSC.762382 n1c(nc2c(CCN2S(=O)(=O)C)c1c1cnc(nc1)N)N1CCOCC1 CHEMBL1684984 JEGHXKRHKHPBJD-UHFFFAOYSA-N 0.76 PIK3CA,PIK3CB,PIK3CD,MTOR,PIK3C2A PIK3CA,PIK3CB,PIK3CD,MTOR,PIK3C2A PC00137,PC00167,PC00172,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+NSC.762418 n1c(nc2c(c1)n1c([C@H](N2C2CCCC2)CC)c(nc1)C#N)Nc1ccc(cc1OC)C(=O)NC1CCN(CC1)C1CCN(CC1)CC1CC1 unknown
+NSC.762419 c1c(ccc(c1)Br)Nc1nc(nc(n1)c1c(ccc(c1)Cl)C)N CHEMBL36501 NUPGPJBRKLLVNK-UHFFFAOYSA-N 0.68 AGPAT2 AGPAT2 unknown
+NSC.762521 c1(ccc(cc1F)I)Nc1c(cc(c(c1F)F)CN1OCCCC1=O)C(=O)NOCCO CHEMBL1614766 FIMYFEGKMOCQKT-UHFFFAOYSA-N 0.26 MAP2K1,CYP3A4 MAP2K1,CYP3A4 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.762598 c1ccc2c(c1)nc(n2CC(=O)c1ccc(cc1)N)c1nonc1NCCC#N CHEMBL3422109 LSFOZQQVTWFMNS-UHFFFAOYSA-N 0.28 unknown
+NSC.762672 c1(ccc(c(c1)N([C@@H](c1ccc(cc1CCCC(=O)O)F)C)S(=O)(=O)c1ccc(cc1)Cl)F)F CHEMBL247471 IZAOBRWCUGOKNH-OAHLLOKOSA-N 0.38 unknown
+NSC.762673 c1cnc2nc1c1cc(ccc1)OCC/C=C/CN(Cc1cc(ccc1)N2)C CHEMBL1944698 VXBAJLGYBMTJCY-NSCUHMNNSA-N 0.58 JAK2,MNAT1,CCNA2,FLT3,CDK2 JAK2,MNAT1,CCNA2,FLT3,CDK2 PC00218,PC00167,PC00138,PC00168 PC00218,PC00220,PC00095,PC00220 transcription factor,transferase,enzyme modulator,transferase multiple
+NSC.762829 c1c(ccc(c1)S(=O)(=O)[C@]1(CC[C@H](CC1)CCC(=O)O)c1c(ccc(c1)F)F)Cl CHEMBL3392635 XCGJIFAKUZNNOR-UHFFFAOYSA-N 0.65 unknown
+NSC.763094 c1(ccc2c(c1)OCO2)C(c1cc2c(cc1)OCO2)(C1CCN(CC1)C(=O)Oc1ccc(cc1)[N+](=O)[O-])O CHEMBL576786 SEGYOKHGGFKMCX-UHFFFAOYSA-N 0.39 MGLL,FAAH MGLL,FAAH PC00122,PC00186 PC00121,PC00176 hydrolase,oxidoreductase multiple
+NSC.763444 C1CCC(CC1)[C@H](C(=O)Nc1cc2c3c(c1)c(=O)[nH]ncc3c(c1cn(nc1)C)[nH]2)N CHEMBL3990456 NDEXUOWTGYUVGA-LJQANCHMSA-N 0.4 unknown
+NSC.763443 c1(ccc(cc1)[C@@H]1[C@H](c2ccc(cc2)Cl)N=C(c2c(cc(cc2)OC)OC(C)C)N1C(=O)N1CCNC(=O)C1)Cl CHEMBL2152332 BDUHCSBCVGXTJM-IZLXSDGUSA-N 0.39 MDM2 MDM2 PC00077 PC00171 nucleic acid binding nucleic acid binding
+NSC.763525 c1(cccc(c1)C(F)(F)F)C(=O)Nc1ccc(c(c1)N1Cc2c(N(C1=O)C)nc(nc2)Nc1cc(nn1C)C)C unknown
+NSC.763526 c12c(c(ccc1)N1CCC(CC1)N)nc(cc2)n1cnc2c1ccc(c2)OCC1(COC1)C CHEMBL2105728 DYNHJHQFHQTFTP-UHFFFAOYSA-N 0.5 FLT3 FLT3 unknown
+NSC.763527 c1(ccccc1)Oc1cc(ccc1)CN1CCN(CC1)C(=O)Oc1ccc(cc1)[N+](=O)[O-] CHEMBL606201 QNYRAEKLMNDRFY-UHFFFAOYSA-N 0.41 unknown
+NSC.763564 [C@H]12[C@H]([C@H](c3ccccc3)Nc3c1cc(cc3)C(F)(F)F)CC[C@@H](O2)CNC(=O)NCCN(C)C CHEMBL1077204 MARIUIDCPUZLKZ-FUKQBSRTSA-N 0.57 KIF11 KIF11 PC00156 PC00085 cytoskeletal protein cytoskeletal protein
+NSC.763579 c1c(cc2c(c1)CN(C2)C(=O)c1cc(c(cc1O)O)C(C)C)CN1CCN(CC1)C CHEMBL1214827 IFRGXKKQHBVPCQ-UHFFFAOYSA-N 0.81 unknown
+NSC.763758 c1ccc2c(c1)nc(c1cc(ccc1Cl)N1CCC(CC1)N1CCCC1)[nH]2 CHEMBL3133040 QFIPIZSYYZDIAP-UHFFFAOYSA-N 0.7 unknown
+NSC.763930 C1=C[C@H]2[C@@H]([C@@H]([C@@H]1C2)Nc1nc(ncc1F)Nc1ccc(c(c1)C)N1CCN(CC1)C)C(=O)N CHEMBL1967878 KSOVGRCOLZZTPF-UHFFFAOYSA-N 0.58 unknown
+NSC.763931 c1(cc2c(cc1)nccc2)Cn1nnc2c1nc(cn2)c1cn(nc1)CCO CHEMBL2001019 PDMUGYOXRHVNMO-UHFFFAOYSA-N 0.5 MET,PDE3A,CYP2C9,CYP2C8,CYP1A2 MET,PDE3A,CYP2C9,CYP2C8,CYP1A2 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.763929 c1ccc2c(c1)/C(=C/c1c(c(c([nH]1)C)CCC(=O)O)C)/C(=O)N2 CHEMBL2007064 NHFDRBXTEDBWCZ-UHFFFAOYSA-N 0.76 unknown
+NSC.764036 c1c(c2n(n1)c(cc(n2)N1CCCC[C@H]1CCO)NCc1ccc[n+](c1)[O-])CC CHEMBL2103840 PIMQWRZWLQKKBJ-SFHVURJKSA-N 0.47 unknown
+NSC.764037 N(Cc1ccc(cc1)C1CCCCC1)(C(=O)CN(S(=O)(=O)c1c(c(c(c(c1F)F)F)F)F)C)c1ccc(c(c1)O)C(=O)O CHEMBL1829876 WNVSFFVDMUSXSX-UHFFFAOYSA-N 0.18 STAT3 STAT3 PC00218,PC00171 PC00218,PC00171 transcription factor,nucleic acid binding multiple
+NSC.764043 c1(ccc(cc1)Cl)C1=N[C@H](c2n(c3c1c(c(s3)C)C)c(nn2)C)CC(=O)OC(C)(C)C CHEMBL3220211 DNVXATUJJDPFDM-QGZVFWFLSA-N 0.49 unknown
+NSC.764039 n1cnc2c(c1N1CCC(CC1)(N)C(=O)N[C@@H](CCO)c1ccc(cc1)Cl)cc[nH]2 CHEMBL2325741 JDUBGYFRJFOXQC-KRWDZBQOSA-N 0.48 AKT1,ROCK2,KCNH2,AKT2,ROCK1 AKT1,ROCK2,KCNH2,AKT2,ROCK1 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+NSC.764041 c1c(ccc(c1OC)Nc1ncc(c(n1)Nc1c(cccc1)S(=O)(=O)C(C)C)Cl)N1CCC(CC1)N1CCN(CC1)C CHEMBL509032 QQWUGDVOUVUTOY-UHFFFAOYSA-N 0.34 AURKC,CAMK2D,CSNK2A2,ERBB3,FES AURKC,CAMK2D,CSNK2A2,ERBB3,FES PC00167 PC00220 transferase transferase
+NSC.764042 c1c2c(c(c(c1C(=O)NOCCO)Nc1ccc(cc1F)Br)F)ncn2C CHEMBL3187723 ACWZRVQXLIRSDF-UHFFFAOYSA-N 0.4 unknown
+NSC.764090 C(=O)(c1c(=O)n(ccc1OCC)c1ccc(cc1)F)Nc1cc(c(cc1)Oc1c(c(ncc1)N)Cl)F CHEMBL460702 VNBRGSXVFBYQNN-UHFFFAOYSA-N 0.35 MET,EGFR,INSR,AXL,MERTK MET,EGFR,INSR,AXL,MERTK unknown
+NSC.764091 c12c(nc(nc1N1CCOCC1)c1cnc(nc1)N)c(c(s2)CN1CCN(CC1)C(=O)[C@H](C)O)C CHEMBL1922094 YOVVNQKCSKSHKT-HNNXBMFYSA-N 0.52 PIK3CA,MTOR,MAP3K9,SYK,PIK3CB PIK3CA,MTOR,MAP3K9,SYK,PIK3CB PC00137,PC00167,PC00172,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+NSC.764092 c12c(c(ccn1)c1cnncc1)cc(cc2)c1cc(c(nc1)OC)NS(=O)(=O)c1ccc(cc1F)F CHEMBL1236962 CGBJSGAELGCMKE-UHFFFAOYSA-N 0.35 PIK3CD,PIK3CA,PIK3CG,PIK3CB,MTOR PIK3CD,PIK3CA,PIK3CG,PIK3CB,MTOR PC00137,PC00167,PC00172,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+NSC.764135 c1(cn2c(c1C)c(ncn2)Nc1cc2c(cc1)n(nc2)Cc1cc(ccc1)F)NC(=O)OC[C@@H]1COCCN1 CHEMBL1645462 LUJZZYWHBDHDQX-QFIPXVFZSA-N 0.29 EGFR,ERBB2,CYP3A4,ERBB4,CYP1A2 EGFR,ERBB2,CYP3A4,ERBB4,CYP1A2 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.764136 c1(oc2c(c1CN(C)C)cccc2)C(=O)NCCOc1ccc(cc1)C(=O)NO CHEMBL2103863 MAUCONCHVWBMHK-UHFFFAOYSA-N 0.31 HDAC1,HDAC3,HDAC6,HDAC2,HDAC10 HDAC1,HDAC3,HDAC6,HDAC2,HDAC10 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+NSC.764237 c12cccc(c1c(n[nH]2)N)c1ccc(cc1)NC(=O)Nc1c(ccc(c1)C)F CHEMBL223360 MPVGZUGXCQEXTM-UHFFFAOYSA-N 0.41 MERTK,MET,STK4,STK3,MUSK MERTK,MET,STK4,STK3,MUSK unknown
+NSC.764239 c1(ccc(cc1)N1C[C@H](C)N[C@@H](C1)C)C(=O)Nc1n[nH]c(c1)CCc1cc(cc(c1)OC)OC CHEMBL3348846 VRQMAABPASPXMW-HDICACEKSA-N 0.47 FGFR4,FGFR1,FGFR2,KDR,FGFR3 FGFR4,FGFR1,FGFR2,KDR,FGFR3 unknown
+NSC.764238 C\1(=C/2\C(=O)Nc3c2ccc(c3)Br)/C(=N/OC(=O)C)/c2c(cccc2)N1 CHEMBL2218941 MENDIXKFTXYTHJ-DMDINBDXSA-N 0.44 unknown
+NSC.764334 C(=O)(c1nc(ccc1)c1ccccc1)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CC(C)C)B(O)O CHEMBL270515 SJFBTAPEPRWNKH-CCKFTAQKSA-N CTSG,PSMB5,CMA1,PSMB2,CYP3A4 CTSG,PSMB5,CMA1,PSMB2,CYP3A4 PC00190,PC00177,PC00203 PC00121,PC00176,PC00121 hydrolase,oxidoreductase,hydrolase multiple
+NSC.764481 c12n(ncnc1Oc1c(c3c(cc1)[nH]c(c3)C)F)cc(c2C)OC[C@H](OC(=O)[C@@H](N)C)C CHEMBL270995 LTEJRLHKIYCEOX-OCCSQVGLSA-N 0.42 unknown
+NSC.764487 N(C(=O)Nc1c(c(cc(c1Cl)OC)OC)Cl)(c1ncnc(c1)Nc1ccc(cc1)N1CCN(CC1)CC)C CHEMBL1852688 QADPYRIHXKWUSV-UHFFFAOYSA-N 0.38 FGFR3,FGFR1,FGFR2,FGFR4,KDR FGFR3,FGFR1,FGFR2,FGFR4,KDR unknown
+NSC.764488 c1c(cc2c(c1)cc(cc2)C1(c2n(CC1)cnc2)O)C(=O)NC CHEMBL1921985 OZPFIJIOIVJZMN-GOSISDBHSA-N 0.76 CYP3A4,CYP17A1 CYP3A4,CYP17A1 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.764515 n1cnc2c(c1N)c(nn2C(C)C)c1cc2c(ccc(c2)O)[nH]1 CHEMBL1241674 MFAQYJIYDMLAIM-UHFFFAOYSA-N 0.53 TAOK2,NLK,TAOK3,MST4,MYO3A TAOK2,NLK,TAOK3,MST4,MYO3A PC00135 PC00135 isomerase isomerase
+NSC.764516 n1c(nc(nc1N1CCOCC1)n1c2c(nc1C(F)F)cccc2)N1CCOCC1 CHEMBL586702 HGVNLRPZOWWDKD-UHFFFAOYSA-N 0.64 PIK3CA,PIK3CD,PIK3C2B,PIK3C2A,MTOR PIK3CA,PIK3CD,PIK3C2B,PIK3C2A,MTOR PC00137,PC00167,PC00172,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+NSC.764517 c1(c(cc2c(c1)c(nc(n2)C1CCCCC1)NC1CCN(CC1)C(C)C)OCCCN1CCCC1)OC CHEMBL1231795 QOECJCJVIMVJGX-UHFFFAOYSA-N 0.4 EHMT1 EHMT1 unknown
+NSC.764579 O(c1cc(c(c(c1)C)N)C)c1ccc2c(c1)n(c(n2)COc1ccc(cc1)CC1C(=O)NC(=O)S1)C CHEMBL3545280 JCYNMRJCUYVDBC-UHFFFAOYSA-N 0.34 unknown
+NSC.764582 c1(ccc(cc1)/C=C/1\C(=O)NC(=S)S1)CC CHEMBL3183888 SVXDHPADAXBMFB-UHFFFAOYSA-N 0.65 unknown
+NSC.764580 c1(=O)c2c(ccc3c1cc(cc3)NS(=O)(=O)N(C[C@@H]1COCCO1)C)ncc(c2)c1cnn(c1)C CHEMBL1822792 JGEBLDKNWBUGRZ-HXUWFJFHSA-N 0.44 MET,MST1R,FLT1,FLT3,MERTK MET,MST1R,FLT1,FLT3,MERTK unknown
+NSC.764581 c1(ccc2c(c1)c(ncn2)Nc1ccc(c(c1)C)Oc1cc2n(cc1)ncn2)NC1=NC(CO1)(C)C CHEMBL3989868 SDEAXTCZPQIFQM-UHFFFAOYSA-N 0.36 unknown
+NSC.764608 C(CCC[C@@H](C(=O)Nc1ccc(cc1)C(=O)Cn1c(nc2c1cccc2)c1nonc1NCCC#N)N)N unknown
+NSC.764609 o1nc2c(n1)c(ccc2[N+](=O)[O-])Nc1ccccc1c1ccccc1 CHEMBL2312756 KMJPYSQOCBYMCF-UHFFFAOYSA-N 0.44 MYC MYC PC00171,PC00055 PC00171,PC00218 nucleic acid binding,transcription factor multiple
+NSC.764658 n1cnc2c(c1N)c(nn2C(C)C)c1cc2c(cc1)oc(n2)N CHEMBL3545097 GYLDXIAOMVERTK-UHFFFAOYSA-N 0.58 unknown
+NSC.764659 c12nc(c(c(n1ncc2c1cn(nc1)C)N)Br)C1CNCCC1 CHEMBL2386889 GMIZZEXBPRLVIV-SECBINFHSA-N 0.71 CHEK1 CHEK1 PC00167 PC00220 transferase transferase
+NSC.764755 C(C(=O)[C@H]1O[C@H]1C(=O)N)C/C=C/C/C=C/C CHEMBL3348869 GVEZIHKRYBHEFX-MNOVXSKESA-N 0.52 unknown
+NSC.764756 O1C(=O)C(=C)C(C1CCCCCCCC)C(=O)O CHEMBL477382 VCWLZDVWHQVAJU-UHFFFAOYSA-N 0.41 unknown
+NSC.764757 C1C[C@@H]2N(C(=O)[C@H](CN1C(=O)CC(C)C)NC(=O)[C@@H](NC)C)[C@@H](CC2)C(=O)NC(c1ccccc1)c1ccccc1 CHEMBL2158051 LSXUTRRVVSPWDZ-MKKUMYSQSA-N 0.44 BIRC2,BIRC3,XIAP BIRC2,BIRC3,XIAP PC00191 PC00095 enzyme modulator enzyme modulator
+NSC.764764 c1(nc2c(c(=O)[nH]1)cc1c(c2)CCC1N(CC#C)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)CO CHEMBL1253498 NVHRBQOZEMFKLD-QRKINALSSA-N 0.11 ESR1,TYMS ESR1,TYMS PC00169,PC00155,PC00171,PC00197 PC00218,PC00220,PC00171,PC00197 transcription factor,transferase,nucleic acid binding,receptor multiple
+NSC.764765 c1cnc(nc1c1n2c(nc1c1cccc(c1)O)occ2)N[C@@H]1CN(CCC1)S(=O)(=O)c1ccn(n1)C unknown
+NSC.764821 c1(c(cc2c(c1)C(c1c(C2=O)c2c(cc(cc2)C#N)[nH]1)(C)C)CC)N1CCC(CC1)N1CCOCC1 CHEMBL1738797 KDGFLJKFZUIJMX-UHFFFAOYSA-N 0.58 ALK,RET,KIT,KDR,MET ALK,RET,KIT,KDR,MET unknown
+NSC.764820 c1c(nn2c(c1CN1CCOCC1)nc(c2Cc1ccc(cc1F)Cl)C)Nc1cc(n[nH]1)C unknown
+NSC.764823 c1(ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1nccs1)NC1=N[C@@H](CO1)C CHEMBL2103842 UWXSAYUXVSFDBQ-CYBMUJFWSA-N 0.4 unknown
+NSC.765262 C1(CCc2c(CC1)cc(cc2)Nc1nc(n(n1)c1nnc2c(c1)CCCc1c2cccc1)N)N1CCCC1 CHEMBL3809489 KXMZDGSRSGHMMK-VWLOTQADSA-N 0.38 unknown
+NSC.765396 c1(=O)c2c3c(n[nH]1)C(C(c1ccc(cc1)F)Nc3cc(c2)F)c1ncnn1C CHEMBL3765528 HWGQMRYQVZSGDQ-UHFFFAOYSA-N 0.56 unknown
+NSC.765435 c1(cc(c(cc1C(C)C)c1n[nH]c(=O)n1c1cc2c(cc1)n(cc2)C)O)O CHEMBL2103879 RVAQIUULWULRNW-UHFFFAOYSA-N 0.52 TRAP1 TRAP1 unknown
+NSC.765395 n1cnc2c(c1N)nc(n2CCC1CCN(CC1)C(=O)[C@H](C)O)Sc1cc2c(cc1Br)OCO2 CHEMBL2170471 CVBWTNHDKVVFMI-GFCCVEGCSA-N 0.48 unknown
+NSC.765436 c1cc(c2c(c1Cl)C(C(=O)N2)(CC(=O)c1ccc(cc1)OC)O)Cl CHEMBL2011500 HLXSCTYHLQHQDJ-UHFFFAOYSA-N 0.81 ETV1,ERG ETV1,ERG PC00171,PC00246,PC00207 PC00171,PC00218,PC00207 nucleic acid binding,transcription factor,signaling molecule multiple
+NSC.765632 c1cnc2c(c1c1c3n(nc1c1ccccn1)CCC3)ccc(c2)OCCN1CCOCC1 CHEMBL260015 IHLVSLOZUHKNMQ-UHFFFAOYSA-N 0.45 TGFBR1 TGFBR1 PC00205,PC00035 PC00220,PC00197 transferase,receptor multiple
+NSC.765672 C1COCCN1Cc1c[nH]c(c1)/C=C/1\C(=O)Nc2c1cc(cc2)CN1C(=O)OCC1 unknown
+NSC.765695 c1c(c(c(c(c1)C(=O)NOCC1CC1)Nc1ccc(cc1Cl)I)F)F CHEMBL105442 GFMMXOIFOQCCGU-UHFFFAOYSA-N 0.45 MAP2K1,ABL1,FLT3,EPHA1,PIK3CA MAP2K1,ABL1,FLT3,EPHA1,PIK3CA PC00137 PC00220 transferase transferase
+NSC.765898 c1ccccc1c1c(snn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C1CCCCC1)NC(=O)[C@H](C)NC CHEMBL2063870 WZRFLSDVFPIXOV-OZOXKJRCSA-N 0.52 unknown
+NSC.765775 C(CCCC(=O)OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(nc1=O)N)CCC/C=C/CCCCCCCC CHEMBL3039516 HESSNRGIEVBPRB-QDDPNBLJSA-N 0.15 unknown
+NSC.765865 c1cc(c(cc1)Nc1nc(ncn1)Nc1ccc(cc1OC)N1CCC(CC1)N1CCN(CC1)C)S(=O)(=O)C(C)C CHEMBL3545360 MGGBYMDAPCCKCT-UHFFFAOYSA-N 0.39 unknown
+NSC.765866 c1(cc(c(c(c1NS(=O)(=O)C1(CC(CO)O)CC1)Nc1ccc(cc1F)I)F)F)OC CHEMBL3349342 RDSACQWTXKSHJT-UHFFFAOYSA-N 0.34 unknown
+NSC.765776 N1(CCN(CC1)CCOc1ccc(cc1)C1CCN(CC1)C1=Nn2c(CC1)nnc2C(F)(F)F)C(=O)C CHEMBL2346976 JMEYDSHPKCSIJC-UHFFFAOYSA-N 0.6 AR AR PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+NSC.765889 n1cc(c2c(c1N)c(cs2)c1ccc(cc1)NC(=O)Nc1cc(ccc1)F)c1cn(nc1)CCO CHEMBL1980297 WPHKIQPVPYJNAX-UHFFFAOYSA-N 0.26 PDGFRA,CSF1R,FLT1,FLT3,KIT PDGFRA,CSF1R,FLT1,FLT3,KIT unknown
+NSC.765888 c1(c(cc2c(c1)c(ncn2)Nc1cc(c(cc1)F)Cl)OC)NC(=O)/C=C/CN1CCCCC1 CHEMBL2139591 LVXJQMNHJWSHET-UHFFFAOYSA-N 0.47 unknown
+NSC.765949 n1cnc2c(c1N[C@@H](c1ccccc1)C)cc(c1ccc(cc1)CN1CCN(CC1)CC)[nH]2 CHEMBL2141478 OONFNUWBHFSNBT-UHFFFAOYSA-N 0.43 unknown
+NSC.765974 c1(nccc(c1)c1sc(nc1C)NC(=O)N1[C@@H](CCC1)C(=O)N)C(C)(C)C(F)(F)F CHEMBL3348896 STUWGJZDJHPWGZ-GFCCVEGCSA-N 0.75 unknown
+NSC.766254 C(=O)(c1cnc(s1)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(OC1)C)Cc1ccccc1)COC)COC CHEMBL2103884 SWZXEVABPLUDIO-WSZYKNRRSA-N 0.3 PSMB5 PSMB5 PC00190 PC00121 hydrolase hydrolase
+NSC.766255 n1c(nc2c(cc[nH]2)c1Nc1cccc(c1C(=O)NC)F)Nc1c(cc2c(c1)N(CC2)C(=O)CN(C)C)OC CHEMBL464552 HZTYDQRUAWIZRE-UHFFFAOYSA-N 0.27 CHEK1,ABL1,EGFR,CAMKK2,FGFR3 CHEK1,ABL1,EGFR,CAMKK2,FGFR3 PC00167 PC00220 transferase transferase
+NSC.766811 [C@H](c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C)(C(F)(F)F)N[C@H](C(=O)NC1(C#N)CC1)CC(F)(C)C CHEMBL481611 FWIVDMJALNEADT-SFTDATJTSA-N 0.47 CTSK,CTSZ,CTSS,CTSL,CTSF CTSK,CTSZ,CTSS,CTSL,CTSF PC00081,PC00191 PC00121,PC00095 hydrolase,enzyme modulator multiple
+NSC.766819 c12c(c(nc(n1)N1CCN(CC1)C)C1=C(C(=O)NC1=O)c1c3c(cccc3)[nH]c1)cccc2 CHEMBL565612 OAVGBZOFDPFGPJ-UHFFFAOYSA-N 0.48 CYP3A4,PRKCD,PRKCE,PRKCQ,PRKCB CYP3A4,PRKCD,PRKCE,PRKCQ,PRKCB PC00061,PC00167,PC00177,PC00219,PC00050 PC00060,PC00220,PC00176,PC00219,PC00060 calcium-binding protein,transferase,oxidoreductase,transfer/carrier protein,calcium-binding protein multiple
+NSC.766820 c1c(nc2c(c1)nc(n2CC(C)(C)C)N)c1nc(C(C)(C)C)[nH]c1c1ccc(cc1)F CHEMBL2364626 XPPBBJCBDOEXDN-UHFFFAOYSA-N 0.45 unknown
+NSC.766821 c12c(nc(c3c1n(cn3)C)Nc1cc(n(n1)C)C)n(c(c2)C(=O)N(C1CC1)C1CC1)CC CHEMBL3545215 JCINBYQJBYJGDM-UHFFFAOYSA-N 0.5 PDE4D,JAK2,JAK3,JAK1,CYP3A4 PDE4D,JAK2,JAK3,JAK1,CYP3A4 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.766887 c1ccc2c(c1)c(ccn2)CNc1c(scc1)C(=O)Nc1ccc(cc1)OC(F)(F)F CHEMBL1614710 FGTCROZDHDSNIO-UHFFFAOYSA-N 0.38 CYP3A4,KDR,RAF1,KIT,LCK CYP3A4,KDR,RAF1,KIT,LCK PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.766824 c12c(c(c(cc1)Nc1nc(c(cn1)Cl)NC1[C@H]([C@@H]3C=C[C@H]1C3)C(=O)N)OC)CCCC(=O)N2CC CHEMBL2042829 GLGNXYJARSMNGJ-VKTIVEEGSA-N 0.5 ALK,INSR ALK,INSR unknown
+NSC.766888 C(CCCC(CCSCc1ccccc1)SCc1ccccc1)C(=O)O CHEMBL3186849 ZYRLHJIMTROTBO-UHFFFAOYSA-N 0.41 unknown
+NSC.766906 c1(c(ncnc1C(=O)N[C@H](C)c1sc(cn1)C(=O)Nc1ncc(c(c1)C(F)(F)F)Cl)N)Cl CHEMBL3348923 VWMJHAFYPMOMGF-ZCFIWIBFSA-N 0.48 unknown
+NSC.766907 c1cc(cc(c1Cl)C(=O)NCC(=O)N[C@H](B(O)O)CC(C)C)Cl CHEMBL2141296 MXAYKZJJDUDWDS-LBPRGKRZSA-N PSMB1,PSMB5,PSMB2 PSMB1,PSMB5,PSMB2 PC00190 PC00121 hydrolase hydrolase
+NSC.766908 n1c(nc2c(c1)cc(c(n2)NC(=O)NC(C)(C)C)c1cc(cc(c1)OC)OC)NCCCCN(CC)CC CHEMBL189584 DXCUKNQANPLTEJ-UHFFFAOYSA-N 0.28 SRC,KDR,ATM,FGFR1,INSR SRC,KDR,ATM,FGFR1,INSR PC00167,PC00172,PC00171 PC00220,PC00220,PC00171 transferase,transferase,nucleic acid binding multiple
+NSC.766991 c12c(c(cnc1C#CC(C)(O)C)OC[C@@H]1CNCCC1)n(c(n2)c1c(non1)N)CC CHEMBL2140607 KGPGFQWBCSZGEL-UHFFFAOYSA-N 0.52 unknown
+NSC.766992 n12c(cc(nc1Nc1ncccc1C(=O)N)c1ccc(c(c1)OC)OC)ncc2 CHEMBL1190711 JWQOJVOKBAAAAR-UHFFFAOYSA-N 0.52 SYK SYK unknown
+NSC.767006 c1cc(cc(c1)OCc1ccccc1)c1cn(c2c1c(ncn2)N)[C@@H]1C[C@@H](C1)CN1CCC1 CHEMBL3188172 AECDBHGVIIRMOI-UHFFFAOYSA-N 0.44 unknown
+NSC.767048 C1C(CCNC1)C(=O)Nc1sc(cn1)SCc1oc(cn1)C(C)(C)C CHEMBL296468 OUSFTKFNBAZUKL-UHFFFAOYSA-N 0.77 MAP2K4,CAMK2D,PDGFRA,PDGFRB,CSNK1G1 MAP2K4,CAMK2D,PDGFRA,PDGFRB,CSNK1G1 PC00167 PC00220 transferase transferase
+NSC.767123 C1C(C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2C(=C(C[C@@]3(CC2)[C@@H]([C@H]2[C@H](O3)C[C@@H](CN2)C)C)C)C1)C)NS(=O)(=O)C CHEMBL1243123 HZLFFNCLTRVYJG-VAMIOQQISA-N 0.52 unknown
+NSC.767124 C1(=O)C(=C(C(=O)N1)c1cn(c2c1cccc2)C)c1c2c(n(c1)C1CCN(CC1)Cc1ccccn1)cccc2 CHEMBL300138 AXRCEOKUDYDWLF-UHFFFAOYSA-N 0.34 PRKCA,PRKCH,PRKCB,MARK3,ABL1 PRKCA,PRKCH,PRKCB,MARK3,ABL1 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+NSC.767125 c1(=O)c2c3c(n[nH]1)[C@@H]([C@@H](c1ccc(cc1)F)Nc3cc(c2)F)c1ncnn1C CHEMBL3765528 HWGQMRYQVZSGDQ-UHFFFAOYSA-N 0.56 unknown
+NSC.767126 c1(c2c(c(nn1)Cc1ccccc1)cccc2)N1CCN(CC1)c1ncc(cc1)C(C)(C)O CHEMBL485870 KSWYJUIFHPSZOL-UHFFFAOYSA-N 0.5 SMO SMO PC00021,PC00207,PC00191 PC00197,PC00095,PC00207 receptor,enzyme modulator,signaling molecule multiple
+NSC.767128 c1(c(c2c(cc(cc2)F)[nH]1)C[C@@H]1C[C@@H](CN1C(=O)[C@H](CC)NC(=O)[C@H](C)NC)O)c1c(c2c(cc(cc2)F)[nH]1)C[C@@H]1C[C@@H](CN1C(=O)[C@H](CC)NC(=O)[C@H](C)NC)O CHEMBL3039522 PKWRMUKBEYJEIX-DXXQBUJASA-N 0.09 unknown
+NSC.767470 C1(=S)Cc2c(c3c(cc(cc3)C(F)(F)F)N1)nc(nc2)Nc1cc(cnc1C)CCCN(C)C CHEMBL1945805 CODBZFJPKJDNDT-UHFFFAOYSA-N 0.45 unknown
+NSC.767533 c1(=O)c2c3c(n[nH]1)[C@H]([C@H](c1ccc(cc1)F)Nc3cc(c2)F)c1ncnn1C CHEMBL3765528 HWGQMRYQVZSGDQ-UHFFFAOYSA-N 0.56 unknown
+NSC.767601 C(=O)(Nc1ccc(c(c1)OC)c1ocnc1)Nc1cc(ccc1)[C@H](C)NC(=O)O[C@H](CC)CC#N CHEMBL3349001 GYCPCOJTCINIFZ-OXJNMPFZSA-N 0.37 unknown
+NSC.767598 C(NC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1)C#N CHEMBL1078178 ZVHNDZWQTBEVRY-UHFFFAOYSA-N 0.6 ACVR1,BMPR1A,JAK1,TGFBR1,JAK2 ACVR1,BMPR1A,JAK1,TGFBR1,JAK2 PC00205,PC00035 PC00220,PC00197 transferase,receptor multiple
+NSC.767599 c1(c(cc2c(c1)c1c(cn2)[nH]c(=O)n1[C@@H](c1ccccn1)C)c1c(noc1C)C)OC CHEMBL2181820 VUVUVNZRUGEAHB-ZDUSSCGKSA-N 0.47 BRD3,BRD4 BRD3,BRD4 unknown
+NSC.767600 c1(cnc(nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C)Nc1ccc(cc1)OCCN1CCCC1)C CHEMBL1287853 JOOXLOJCABQBSG-UHFFFAOYSA-N 0.35 EPHA6,CDK4,FLT4,CHUK,ABL1 EPHA6,CDK4,FLT4,CHUK,ABL1 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+NSC.767746 c12c(ncnc1N)n(cc2c1cc(ccc1)OCc1ccccc1)[C@@H]1C[C@H](C1)CN1CCCC1 CHEMBL1988370 LSFLAQVDISHMNB-UHFFFAOYSA-N 0.41 unknown
+NSC.767954 C(CN1CCOCC1)Oc1cnc(nc1)c1cc(ccc1)Cn1nc(ccc1=O)c1cn(nc1)C CHEMBL3960488 CIUKPBWULKEZMF-UHFFFAOYSA-N 0.38 MET MET unknown
+NSC.767896 c12c(c(nnc1N1CCC(CC1)N(C(=O)c1ccc(cc1C(F)(F)F)F)C)c1ccnn1C)cccc2 CHEMBL2142592 SZBGQDXLNMELTB-UHFFFAOYSA-N 0.36 unknown
+NSC.767897 C1CN(CCN1c1ccc(cc1)C(=O)Nc1cc(c2cc(ccc2)NS(=O)(=O)c2ccccc2)n[nH]1)C CHEMBL1807392 RRKKHABFIOHAOI-UHFFFAOYSA-N 0.34 FLT1,KDR,FLT3,AURKA FLT1,KDR,FLT3,AURKA PC00167 PC00220 transferase transferase
+NSC.767898 C1CN(CCN1C(=O)[C@@H](c1ccc(cc1)Cl)CNC(C)C)c1ncnc2c1[C@@H](C[C@H]2O)C CHEMBL2177390 GRZXWCHAXNAUHY-NSISKUIASA-N 0.69 AKT1,PRKG1,AKT2 AKT1,PRKG1,AKT2 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+NSC.767953 c12c(c(nc3c(n[nH]c3C)[nH]2)c2ccccc2Cl)cc(c(c1)OC)F CHEMBL1980391 UOVCGJXDGOGOCZ-UHFFFAOYSA-N 0.54 PLK4,AURKA,KDR,CDK2,FGFR1 PLK4,AURKA,KDR,CDK2,FGFR1 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+NSC.767951 c12nc(c3cc(c(cc3)OC)C(=O)Nc3c(cccc3F)F)c(n1cccc2)c1ccnc(n1)Nc1c(cc(c(c1)CC)N1CCC(CC1)N1CCN(CC1)S(=O)(=O)C)OC CHEMBL466397 MOSKATHMXWSZTQ-UHFFFAOYSA-N 0.13 INSR,IGF1R,AURKB,LCK,EGFR INSR,IGF1R,AURKB,LCK,EGFR PC00167 PC00220 transferase transferase
+NSC.767952 N(c1ccccc1)(c1ccccc1)c1ncc(cn1)C(=O)NCCCCCCC(=O)NO CHEMBL2364628 QGZYDVAGYRLSKP-UHFFFAOYSA-N 0.24 HDAC6,HDAC3,HDAC1,HDAC2,HDAC8 HDAC6,HDAC3,HDAC1,HDAC2,HDAC8 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+NSC.768011 [C@@H]1(CN([C@@H](C1)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)F)C(=O)Cn1nncc1)Cc1ccc(cc1)F CHEMBL2018572 YVPVVMYVUCYNPA-RXFWQSSRSA-N 0.37 S1PR1 S1PR1 PC00021 PC00197 receptor receptor
+NSC.768593 c1(cccc2c1c1c(c3c(c4c1c(=O)n(c4=O)CN1CCN(CC1)C)CCC3)[nH]2)OC unknown
+NSC.768072 c1(cc(c(cc1F)Nc1nc2c(cn1)N(C(=O)C(CN2C1CCCC1)(F)F)C)OC)C(=O)NC1CCN(CC1)C CHEMBL2392547 RXDSAQWDJRAMCT-UHFFFAOYSA-N 0.55 PLK1 PLK1 unknown
+NSC.768073 n1c(nc(c(c1)F)c1cc(c2c(c1)n(c(n2)C)C(C)C)F)Nc1ccc(cn1)CN1CCN(CC1)CC CHEMBL3301610 UZWDCWONPYILKI-UHFFFAOYSA-N 0.38 CCND1,CCND3,CDK9,CCNE1,CCNB1 CCND1,CCND3,CDK9,CCNE1,CCNB1 PC00167,PC00138,PC00168 PC00220,PC00095,PC00220 transferase,enzyme modulator,transferase multiple
+NSC.768069 c1c(ccc(c1F)Nc1c(c(ccc1C(=O)N1CC(C1)([C@H]1CCCCN1)O)F)F)I CHEMBL2146883 BSMCAPRUBJMWDF-KRWDZBQOSA-N 0.53 MAP2K1 MAP2K1 unknown
+NSC.768070 n1cnc2c(c1N1C[C@](CC1)(CNC(=O)c1c(cc(cc1)F)F)N)c(c[nH]2)CC CHEMBL1171647 MOZRQQTUYAYCQT-FQEVSTJZSA-N 0.61 AKT1,AKT2 AKT1,AKT2 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+NSC.768071 n1cnc2c(c1N1C[C@@](CC1)(CNC(=O)c1c(cc(cc1)F)F)N)c(c[nH]2)CC CHEMBL1171647 MOZRQQTUYAYCQT-FQEVSTJZSA-N 0.61 AKT1,AKT2 AKT1,AKT2 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+NSC.768112 c12c(cc3c(c1)c1c(cn3)c3c(c(=O)n1CCNC)cc(c(c3)OC)OC)OCO2 CHEMBL191958 BAORCAMWLWRZQG-UHFFFAOYSA-N 0.51 unknown
+NSC.768508 c1(cc(c2c(c1)n(c(n2)C)Cc1cccc(c1C)C(F)(F)F)C(=O)O)N1CCOCC1 CHEMBL3188551 XTKLTGBKIDQGQL-UHFFFAOYSA-N 0.67 PIK3CB PIK3CB PC00137 PC00220 transferase transferase
+NSC.768509 C1(CC(=O)c2c(C1)n(nc2C(F)(F)F)c1cc(c(cc1)C(=O)N)N[C@H]1CC[C@@H](CC1)OC(=O)CN)(C)C CHEMBL1195136 AVDSOVJPJZVBTC-CTYIDZIISA-N 0.49 unknown
+NSC.768536 N1(C(=O)/C(=N/Nc2c(cccc2)OCC)/C(=N1)C)c1nc(cs1)c1ccccc1 CHEMBL3417395 KOCVKGYKBLJEPK-LYBHJNIJSA-N 0.62 BAX,BCL2,BCL2L1 BAX,BCL2,BCL2L1 PC00207 PC00207 signaling molecule signaling molecule
+NSC.768539 C1(CCCCC1)NC(=O)C(N(C(=O)CNc1ncccc1F)c1cc(ccc1)F)c1c(cccc1)C unknown
+NSC.771532 c12c(nc(nc1N1[C@H](COCC1)C)c1ccc(cc1)NC(=O)NCC)CN(CC2)C1COC1 CHEMBL3348949 RGJOJUGRHPQXGF-MRXNPFEDSA-N 0.72 unknown
+NSC.771531 C1(=N[C@]([C@](N1C(=O)N1CCN(CC1)CCS(=O)(=O)C)(c1ccc(cc1)Cl)C)(c1ccc(cc1)Cl)C)c1ccc(cc1OCC)C(C)(C)C CHEMBL3353229 CMIJXZWOIKQHLL-PQQNNWGCSA-N 0.24 unknown
+NSC.771652 c1(ccc2n(n1)c(nn2)Sc1cc2c(cc1)nc(s2)NC(=O)NCCN1CCOCC1)c1ccc(cc1)F unknown
+NSC.771651 n1n(c(nc1Nc1ccc([C@@H]2CC[C@H](CC2)N2CCOCC2)cc1)N)c1ccccn1 CHEMBL1835871 OYUDNKFIGXAIRZ-PUZFROQSSA-N 0.65 FLT3 FLT3 unknown
+NSC.771644 c1c(cc2c(c1)c(=O)n(c(n2)[C@H](N(C(=O)c1cccc(c1F)Cl)CCCN)CC#C)Nc1ccccc1)Cl unknown
+NSC.771649 c1(c(ncc(c1)N1C(=S)N(C2(C1=O)CCC2)c1cc(c(cc1)C(=O)NC)F)C#N)C(F)(F)F CHEMBL3183409 HJBWBFZLDZWPHF-UHFFFAOYSA-N 0.54 AR AR PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+NSC.771650 [C@](CN)(c1ccc(cc1)c1c[nH]nc1)(c1ccc(cc1)Cl)O CHEMBL3942454 IIRWNGPLJQXWFJ-QGZVFWFLSA-N 0.69 unknown
+NSC.771750 c1(ccc2c(c1)c(n[nH]2)/C=C/c1cn(nc1)CCO)O[C@@H](c1c(cncc1Cl)Cl)C CHEMBL3923667 GKJCVYLDJWTWQU-CYBMUJFWSA-N 0.43 unknown
+NSC.771751 c1nc(ncc1C(=O)NO)N(Cc1cc2c(s1)c(nc(n2)c1ccc(nc1)OC)N1CCOCC1)C CHEMBL3622533 JOWXJLIFIIOYMS-UHFFFAOYSA-N 0.28 HDAC10,HDAC6,HDAC1,PIK3R1,PIK3CB HDAC10,HDAC6,HDAC1,PIK3R1,PIK3CB PC00198,PC00171,PC00140,PC00087,PC00137 PC00176,PC00171,PC00095,PC00121,PC00220 oxidoreductase,nucleic acid binding,enzyme modulator,hydrolase,transferase multiple
+NSC.772198 C1(=O)C(=C(C(=O)N1)c1cnc2n1cccc2)c1cn2c3c1cc(cc3CN(CC2)C(=O)N1CCCCC1)F CHEMBL362558 HRJWTAWVFDCTGO-UHFFFAOYSA-N 0.42 GSK3A,GSK3B,PDK1,PRKACB,CDK2 GSK3A,GSK3B,PDK1,PRKACB,CDK2 PC00167,PC00193,PC00168 PC00220,PC00220,PC00220 transferase,transferase,transferase multiple
+NSC.766271 c1c(cc2c(c1)NC(=O)/C/2=C\c1c(c(c(C)[nH]1)C(=O)N1[C@H](CCC1)CN1CCCC1)C)S(=O)(=O)Cc1c(cccc1Cl)Cl CHEMBL3392440 OYONTEXKYJZFHA-LFVJCYFKSA-N 0.3 unknown
+NSC.766288 c1(ccc2c(c1)nccc2OCc1n2c(nn1)ccc(n2)c1ccccc1)OC CHEMBL3668172 LEKNFNRNFVAYOD-UHFFFAOYSA-N 0.46 MET MET unknown
+NSC.771858 n1(c(cc2c(c1=O)c(c(n2C)C(=O)NC1CCN(CC1)C(=O)CO)OCC(F)(F)F)CC)CC(=O)c1ccccc1 CHEMBL2205230 ZADWXQMNNVICKB-UHFFFAOYSA-N 0.38 unknown
+NSC.772196 c12c3c4c5c(c1C(=O)NC2)c1c(n5[C@@H]2O[C@](n4c4c3cccc4)([C@](C2)(CO)O)C)cccc1 CHEMBL2140769 UIARLYUEJFELEN-UHFFFAOYSA-N 0.37 unknown
+NSC.772197 n1(c(ccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1c(cc2c(c1)cnn2C)c1cn[nH]c1)C)c1ccc(cc1)F CHEMBL3545307 QHADVLVFMKEIIP-UHFFFAOYSA-N 0.27 AXL AXL unknown
+NSC.772254 N(C(=O)N1C(SC(=N1)c1cc(ccc1F)F)(CCCN)c1ccccc1)(C)OC CHEMBL2347655 LLXISKGBWFTGEI-FQEVSTJZSA-N 0.72 KIF11 KIF11 PC00156 PC00085 cytoskeletal protein cytoskeletal protein
+NSC.772255 N(C(=O)N1C(SC(=N1)c1cc(ccc1F)F)(CCCN)c1ccccc1)(C)OC CHEMBL2347655 LLXISKGBWFTGEI-FQEVSTJZSA-N 0.72 KIF11 KIF11 PC00156 PC00085 cytoskeletal protein cytoskeletal protein
+NSC.772290 c1(nc2c(c(=O)[nH]1)CC(CN2)CCc1c(cc(s1)C(=O)NC(CCC(=O)O)C(=O)O)C)N CHEMBL2107361 QXOPTIPQEVJERB-JQWIXIFHSA-N 0.31 unknown
+NSC.772291 c1(nc2c(c(=O)[nH]1)CC(CN2)CCc1c(cc(s1)C(=O)NC(CCC(=O)O)C(=O)O)C)N CHEMBL2107361 QXOPTIPQEVJERB-JQWIXIFHSA-N 0.31 unknown
+NSC.772351 C12N(C(CC(C1)NC(=O)c1cc(c(cc1C)C(=O)N)N[C@H](C)CC)CC2)c1ccc(cn1)C(=O)C1CC1 CHEMBL2204502 LHGWWAFKVCIILM-LAQKFSSHSA-N 0.44 unknown
+NSC.772469 c1ccc2c(c1Cl)c(=O)n(c(c2)[C@H](C)Nc1ncnc2c1nc[nH]2)c1ccccc1 CHEMBL3969872 SJVQHLPISAIATJ-UHFFFAOYSA-N 0.45 unknown
+NSC.772498 c1(cc(c(c(c1)OC)OC)OC)Nc1nc(c(cn1)F)Nc1nc2c(cc1)OC(C(=O)N2)(C)C CHEMBL475251 NHHQJBCNYHBUSI-UHFFFAOYSA-N 0.47 SYK,KDR,AURKB,LYN,ZAP70 SYK,KDR,AURKB,LYN,ZAP70 PC00167 PC00220 transferase transferase
+NSC.772595 c1c(cc(cc1c1nn(cn1)/C=C\C(=O)OC(C)C)OC)C(F)(F)F CHEMBL3898452 NLNGWFLRRRYNIL-PLNGDYQASA-N 0.61 unknown
+NSC.772563 c1c(c(=O)n(c(c1C(=O)NOCCO)Nc1ccc(cc1F)I)C)C CHEMBL3182621 RWEVIPRMPFNTLO-UHFFFAOYSA-N 0.35 unknown
+NSC.772564 C(=O)(C(N(C(=O)CNc1ccc(cc1)C#N)c1cc(ccc1)F)c1c(cccc1)C)NC1CCCCC1 CHEMBL3188517 AATMNHPDEZNXEK-UHFFFAOYSA-N 0.42 unknown
+NSC.772885 c1(nc(c2c(n1)CN(C2)C(=O)NCC(F)(F)C)c1c(cc(cc1OCCn1cc(cn1)F)Cl)C)N CHEMBL1774933 IRGGXYIIIARJBD-UHFFFAOYSA-N 0.5 CYP1A2,CYP2B6,CYP2C8,CYP3A4,CYP2C19 CYP1A2,CYP2B6,CYP2C8,CYP3A4,CYP2C19 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.772868 [C@@H](C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(cc1)F)(C1CCCCC1)NC(=O)[C@H](C)NC CHEMBL2431768 UFPFGVNKHCLJJO-SSKFGXFMSA-N 0.54 XIAP XIAP PC00191 PC00095 enzyme modulator enzyme modulator
+NSC.772886 c1c(ccc(c1)NC(=O)c1cccnc1NCc1ccncc1)C1(CCCC1)C#N CHEMBL3186534 WPEWQEMJFLWMLV-UHFFFAOYSA-N 0.63 unknown
+NSC.772887 c1cnc(nc1c1ccc(cc1)NC(=O)C1CCCN1)Nc1ccc(cc1)N1CCOCC1 CHEMBL3545328 ISOCDPQFIXDIMS-UHFFFAOYSA-N 0.54 unknown
+NSC.782549 n1ccnc(c1N(C)S(=O)(=O)C)CNc1nc(ncc1C(F)(F)F)Nc1ccc(cc1)C(=O)NC CHEMBL3137331 FWLMVFUGMHIOAA-UHFFFAOYSA-N 0.42 unknown
+NSC.789102 c1([C@@H](C(=O)NC2CC(C2)(F)F)N(C(=O)[C@H]2N(C(=O)CC2)c2cc(ccn2)C#N)c2cc(cnc2)F)c(Cl)cccc1 CHEMBL3989958 WIJZXSAJMHAVGX-DHLKQENFSA-N 0.44 unknown
+NSC.774829 [C@H]1(N=C(c2c(n3c1nnc3C)ccc(c2)OC)c1ccc(cc1)Cl)CC(=O)NCC CHEMBL2153435 AAAQFGUYHFJNHI-GOSISDBHSA-N 0.68 unknown
+NSC.774830 c12C(Cc3c(c1n(nc2C(=O)NC)C)nc(nc3)Nc1cccc(c1)N1CCN(CC1)C)(C)C CHEMBL564884 WXCBCOGGWQFFHG-UHFFFAOYSA-N 0.62 AURKA,CCNA2 AURKA,CCNA2 PC00167,PC00138 PC00220,PC00095 transferase,enzyme modulator multiple
+NSC.774831 C(=O)(Nc1n(nc(c1)C(C)(C)C)c1cc2c(cc1)nccc2)Nc1c(cc(cc1)Oc1cc(ncc1)C(=O)NC)F CHEMBL1738757 WVXNSAVVKYZVOE-UHFFFAOYSA-N 0.24 unknown
+NSC.775771 c1c(cc2c(c1)oc1c2nc([nH]c1=O)C1CCCN1)Cl CHEMBL3544944 JJWLXRKVUJDJKG-UHFFFAOYSA-N 0.72 unknown
+NSC.775772 C1CN([C@H](C[C@@H]1NC(=O)Nc1ccc(cc1)C#N)c1nc2c(cccc2)[nH]1)C CHEMBL2043437 SFNSLLSYNZWZQG-VQIMIIECSA-N 0.65 CYP1A2,CYP2C8,CYP2C9,CYP3A4,CYP2C19 CYP1A2,CYP2C8,CYP2C9,CYP3A4,CYP2C19 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.776017 n1c(c2c(c(n1)OCc1cc(ncc1)C(=O)NC)occ2)Nc1ccc(cc1)Cl CHEMBL2079588 QFCXANHHBCGMAS-UHFFFAOYSA-N 0.5 KDR,FLT4 KDR,FLT4 unknown
+NSC.778746 c1cc(c(cc1Cl)S(=O)(=O)Nc1c(cc(cc1)[N+](=O)[O-])C)Cl CHEMBL2363137 AXNUEXXEQGQWPA-UHFFFAOYSA-N 0.66 unknown
+NSC.778747 C1(=N[C@H](c2n(c3c1c(c(s3)C)C)c(nn2)C)CC(=O)Nc1ccc(cc1)O)c1ccc(cc1)Cl CHEMBL3581647 GNMUEVRJHCWKTO-FQEVSTJZSA-N 0.37 unknown
+NSC.780041 c1(cc(c(c(=O)[nH]1)CNC(=O)c1c2c(cc(c1)c1cnc(cc1)N1CCNCC1)n(cc2C)[C@H](CC)C)C)C CHEMBL3287735 FKSFKBQGSFSOSM-QFIPXVFZSA-N 0.33 EZH2,EED EZH2,EED unknown
+NSC.780042 c12c(ncnc1Nc1ccc(c(c1)C)Oc1cnc(cc1)C)ccc(c2)/C=C/CNC(=O)COC CHEMBL2138817 LLVZBTWPGQVVLW-UHFFFAOYSA-N 0.36 unknown
+NSC.780204 n1c(c2c(n1c1ccc(cc1CC)C(=O)N)nccc2n1cnc(c1)c1cn(nc1)C)C(C)C CHEMBL3661115 NVVPMZUGELHVMH-UHFFFAOYSA-N 0.42 HSP90AA1 HSP90AA1 PC00028 PC00072 chaperone chaperone
+NSC.780205 c1ncc2c(c1C)c(ccc2)S(=O)(=O)N1[C@H](CNCCC1)C CHEMBL1082440 AWDORCFLUJZUQS-UHFFFAOYSA-N 0.92 unknown
+NSC.780203 c1(nccnc1)NNC(=O)/C=C\n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F CHEMBL3545185 DEVSOMFAQLZNKR-RJRFIUFISA-N 0.36 unknown
+NSC.784722 c12c(C[C@](C[C@@H]1O[C@H]1C[C@@H]([C@@H]([C@@H](O1)C)O)N)(/C(=N/NC(=O)CCCCCN1C(=O)C=CC1=O)/CO)O)c(c1c(c2O)C(=O)c2c(C1=O)cccc2OC)O CHEMBL2107818 OBMJQRLIQQTJLR-USGQOSEYSA-N 0.04 unknown
+NSC.785657 n1c(ccn(c1=O)[C@H]1[C@@H]([C@@H](C(=C1F)CO)O)O)N CHEMBL2064455 QLLGKCJUPWYJON-HLTSFMKQSA-N 0.5 unknown
+NSC.779407 c1nc2n(c1)cc(cc2)C(=O)NCc1ccc(cc1)S(=O)(=O)c1cc(cc(c1)F)F CHEMBL2420629 XRDVXQQZLHVEQZ-UHFFFAOYSA-N 0.53 NAMPT NAMPT PC00083 PC00207 signaling molecule signaling molecule
+NSC.785117 n1c(nc(nc1N1CCOCC1)N1CCOCC1)c1cnc(cc1C(F)(F)F)N unknown
+NSC.789099 N1(CCc2c(C1)ccc(c2)NS(=O)(=O)CC(C)(C)O)C(=O)COc1cnccc1 CHEMBL3586462 QHHSCLARESIWBH-UHFFFAOYSA-N 0.71 unknown
+NSC.788794 c1c(c(cc(c1)F)c1ccnc2c1cc([nH]2)C1=CCN(CC1)[C@@H]1CC[C@H](CC1)CC(=O)O)OC CHEMBL3668554 DZZGVCFHAAYUAE-IRJFHVNHSA-N 0.5 CDK9 CDK9 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+NSC.780404 C1CC(CCC1)N(C(=O)CCNCCc1cc(c(cc1)Cl)Cl)CCNCCc1c2c(c(cc1)O)NC(=O)CO2 CHEMBL2169920 LIBVHXXKHSODII-UHFFFAOYSA-N 0.21 SMYD2 SMYD2 PC00217 PC00218 transcription factor transcription factor
+NSC.783294 c1(c(cc2c(c1)cc(cc2)[C@@](C(C)C)(c1c[nH]nn1)O)OC(F)F)OC(F)F CHEMBL3264610 ZBRAJOQFSNYJMF-SFHVURJKSA-N 0.59 unknown
+NSC.783296 c1(ccc(c(c1Cl)F)Nc1ncnc2c1cc(c(c2)OC)OC1CCN(CC1)C(=O)C=C)Cl CHEMBL3970231 CRIFOQALUXKQGH-UHFFFAOYSA-N 0.41 unknown
+NSC.785570 c1(ccn2c(n1)c(cn2)NC(=O)N1CC[C@@H](C1)O)N1CCC[C@@H]1c1c(ccc(c1)F)F CHEMBL3889654 NYNZQNWKBKUAII-KBXCAEBGSA-N 0.67 unknown
+NSC.787312 c1(cc(cc(c1)Oc1c2c(c(cc1)S(=O)(=O)C)[C@@H](C(C2)(F)F)O)F)C#N unknown
+NSC.780290 c1(nc(cc(=O)[nH]1)N1CCOCC1)CC(=O)N1C(Cc2c1cccc2)C CHEMBL3112867 UAXHPOBBKRWJGA-CYBMUJFWSA-N 0.89 unknown
+NSC.780291 c1(nc(cc(=O)[nH]1)N1CCOCC1)CC(=O)N1C(Cc2c1cccc2)C CHEMBL3112867 UAXHPOBBKRWJGA-CYBMUJFWSA-N 0.89 unknown
+NSC.783916 c1(c(ncc(c1)c1cccnc1)c1cc(c(nc1)c1cccnc1)C)/C=C/c1ccccc1 unknown
+NSC.781343 n1c(nc(cc1)c1ccn(c(=O)c1)[C@H](CO)c1cc(c(cc1)Cl)F)Nc1n(ncc1)C CHEMBL3544964 RZUOCXOYPYGSKL-GOSISDBHSA-N 0.48 MAPK1,MAPK3 MAPK1,MAPK3 PC00167 PC00220 transferase transferase
+NSC.781344 N1(CCN(CC1)c1ccc(c(c1)Nc1ncc2c(n1)c1c(CC2)c(nn1CCO)C(=O)N)OC(F)(F)F)C CHEMBL1738758 QHLVBNKYJGBCQJ-UHFFFAOYSA-N 0.42 PLK1,ZAP70,CCNB1,DBF4,CDK5R1 PLK1,ZAP70,CCNB1,DBF4,CDK5R1 PC00138 PC00095 enzyme modulator enzyme modulator
+NSC.781417 c12c(ccn(c1=O)c1c(c(ccc1)c1cn(c(=O)c(c1)Nc1ccc(cn1)N1CCN(CC1)C)C)CO)cc(cc2F)C1CC1 CHEMBL2057918 ZTUJNJAKTLHBEX-UHFFFAOYSA-N 0.28 BTK BTK unknown
+NSC.787253 c1cc2c(cc1)c1c(N(C(=O)[C@H]2NC(=O)[C@H](C)NC(=O)CCC(F)(F)F)CCO)nccc1 CHEMBL2338397 YCBAQKQAINQRFW-UGSOOPFHSA-N 0.58 unknown
+NSC.782310 c1(n(c2c(c1C(=O)NCc1c(cc(C)[nH]c1=O)OC)cccc2)C(C1CCN(CC1)S(=O)(=O)CC)C)C CHEMBL3605457 LHGUZCKPFXXVPV-GOSISDBHSA-N 0.46 unknown
+NSC.782363 c12c(ccc(c1)n1c(c(cn1)C(=O)c1cc3c(cccc3)[nH]1)N)[nH]c(n2)C CHEMBL3907479 BEMNJULZEQTDJY-UHFFFAOYSA-N 0.43 unknown
+NSC.788186 c1ncc(cn1)c1ccnc(n1)Nc1cc(ccc1C)NC(=O)c1ccc(c(c1)C(F)(F)F)CN1CC[C@@H](C1)N(C)C CHEMBL1614711 ZGBAJMQHJDFTQJ-UHFFFAOYSA-N 0.29 unknown
+NSC.788992 c1cc(cc(c1)CN1CCOCC1)c1ccc(c(c1)NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)N1CCN(CC1)C CHEMBL3798846 DJOVLOYCGXNVPI-UHFFFAOYSA-N 0.48 WDR5 WDR5 unknown
+NSC.789043 c12c(c(ccc1)NCCOCCOCCOCCOc1ccc(cc1)NC(=O)C[C@H]1c3n(c4c(C(=N1)c1ccc(cc1)Cl)c(c(s4)C)C)c(nn3)C)C(=O)N(C2=O)C1C(=O)NC(=O)CC1 unknown
+NSC.789223 c1(cc(c2n(c1)c(nn2)[C@@H](C)n1ccc2c(c1=O)cc(cn2)OCCOC)F)c1cnn(c1)C CHEMBL3785909 DWHXUGDWKAIASB-CQSZACIVSA-N 0.34 unknown
+NSC.780043 c1c(ccc(c1)NC(=O)NCCCN(C[C@@H]1[C@H]([C@H]([C@@H](O1)n1c2c(cc1)c(ncn2)N)O)O)C(C)C)C(C)(C)C CHEMBL3643720 WXRGFPHDRFQODR-KYSCMSHESA-N 0.26 DOT1L DOT1L PC00155 PC00220 transferase transferase
+NSC.781008 c1(c(c(c(Cl)[nH]1)Cl)n1c(cc(c1Cl)Cl)C(=O)c1ccccc1O)C(=O)c1c(cccc1)O CHEMBL3393648 SUAOKGAOBSNFQV-UHFFFAOYSA-N 0.24 unknown
+NSC.782017 n1ccc2c(c1)cccc2S(=O)(=O)NCCNC/C=C/c1ccc(cc1)Br CHEMBL1987756 ZKZXNDJNWUTGDK-UHFFFAOYSA-N 0.52 unknown
+NSC.788365 c1(nc(nc2c1ncn2C)N1C[C@H]([C@@H](C1)F)NC(=O)C=C)Nc1cn(nc1OC)C CHEMBL3989970 JYIUNVOCEFIUIU-GHMZBOCLSA-N 0.57 unknown
+NSC.778909 C1CNCCN1c1ccc(nc1)Nc1nc2c(cn1)cc(n2C1CCCC1)C(=O)N(C)C CHEMBL3545110 RHXHGRAEPCAFML-UHFFFAOYSA-N 0.64 CDK1,CDK2,CDK4,CDK6 CDK1,CDK2,CDK4,CDK6 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+NSC.780019 O1CCN(CC1)CCCOc1c(cc2c(c1)ncnc2Nc1cc(c(cc1)F)Cl)NC(=O)C=C CHEMBL31965 OMZCMEYTWSXEPZ-UHFFFAOYSA-N 0.34 TGFBR2,YES1,EGFR,ERBB2,ERBB4 TGFBR2,YES1,EGFR,ERBB2,ERBB4 PC00205,PC00035 PC00220,PC00197 transferase,receptor multiple
+NSC.780020 c1c(cc(cc1)NC(=O)C=C)Nc1c(cnc(n1)Nc1ccc(cc1)OCCOC)F CHEMBL3301625 KXBDTLQSDKGAEB-UHFFFAOYSA-N 0.33 unknown
+NSC.782351 [C@@H]1([C@H](CN(CC1)C(=O)CC#N)N(C)c1ncnc2c1cc[nH]2)C CHEMBL459977 UJLAWZDWDVHWOW-DGCLKSJQSA-N 0.93 JAK2,JAK3 JAK2,JAK3 unknown
+NSC.783249 n1cnc2c3c1Nc1c(CN(CCCCCOc(c(c2)OC)c3)C)ccc(c1)Br CHEMBL3109738 JXDYOSVKVSQGJM-UHFFFAOYSA-N 0.55 unknown
+NSC.783107 c12c3c(c(=O)[nH][nH]2)cccc3nc(n1)CN1Cc2c(C1)cccc2 unknown
+NSC.778590 c1c(c(n2c(c1)cnc2)Nc1c(cc(cc1)I)F)C(=O)NOCCO CHEMBL3330650 RFWVETIZUQEJEF-UHFFFAOYSA-N 0.3 CYP1A2,CYP3A4,KCNH2,CYP2C19,CYP2C9 CYP1A2,CYP3A4,KCNH2,CYP2C19,CYP2C9 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.782153 c1cc(ccc1)COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)CC(C)C)CC(C)C CHEMBL1093097 TZYWCYJVHRLUCT-DNVJHFABSA-N 0.36 unknown
+NSC.787081 c1(c(c(cc(c1)C)C)S(=O)(=O)N(Cc1ccc(cc1)c1cc(ccc1)S(=O)(=O)C)CCc1cccc(c1)Br)C unknown
+NSC.780163 c1(cccc(c1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)NC(=O)CN CHEMBL3357439 BDVGHJLTQZVVPA-UHFFFAOYSA-N 0.39 MET,ALK,AXL,MERTK,PDGFRA MET,ALK,AXL,MERTK,PDGFRA unknown
+NSC.775306 c1c(cc2c(c1)c1c(oc2=O)cc(c(c1)OC)OCc1ccc(cc1)OC)C(O)C CHEMBL2141712 YEAHTLOYHVWAKW-UHFFFAOYSA-N 0.37 unknown
+NSC.780812 [C@H]1(C(=O)N(c2c(C(=N1)c1ccccc1)cccc2)C)NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(=O)N)CCC(F)(F)F unknown
+NSC.787326 c1(cc(c(cc1)/C(=C(/c1ccc2c(c1)cn[nH]2)\c1ccc(cc1)/C=C/C(=O)O)/CC)Cl)F CHEMBL3581693 BURHGPHDEVGCEZ-KJGLQBJMSA-N 0.25 ESR1,ESR2,CYP1A2,CYP3A4,CYP2C9 ESR1,ESR2,CYP1A2,CYP3A4,CYP2C9 PC00169,PC00171,PC00177,PC00197 PC00218,PC00171,PC00176,PC00197 transcription factor,nucleic acid binding,oxidoreductase,receptor multiple
+NSC.787269 c1(cc(c2c(n1)sc(c2N)S(=O)CCCC)c1ccccc1)c1sccc1 unknown
+NSC.787780 c1ccccc1[C@H](CNC(=O)c1c2c(cc(c1O)O)c(c(c(c2)C)c1c(c2c(cc1C)c(c(c(c2)O)O)C(=O)NC[C@H](C)c1ccccc1)O)O)C CHEMBL1094250 RAYNZUHYMMLQQA-ZEQRLZLVSA-N 0.07 BCL2,BCL2L1,MCL1,BCL2A1 BCL2,BCL2L1,MCL1,BCL2A1 PC00207 PC00207 signaling molecule signaling molecule
+NSC.789300 c1c(cnc(c1)C(F)(F)F)CNc1ccc(cn1)Cc1c[nH]c2c1cc(cn2)Cl CHEMBL3813873 JGWRKYUXBBNENE-UHFFFAOYSA-N 0.47 FLT3 FLT3 unknown
+NSC.776043 C(=O)(Nc1cc(on1)C(C(F)(F)F)(C)C)Nc1cc(ccc1)Oc1c2c(ncn1)cc(c(c2)OC)OC CHEMBL2029988 DKNUPRMJNUQNHR-UHFFFAOYSA-N 0.31 CYP2C19,AURKB,CYP3A4,CYP2C9,CYP1A2 CYP2C19,AURKB,CYP3A4,CYP2C9,CYP1A2 PC00167,PC00177 PC00220,PC00176 transferase,oxidoreductase multiple
+NSC.776786 n1c(nc(c(c1)C(=O)N)Nc1cc(ccc1)n1nccn1)N[C@@H]1CCCC[C@@H]1N CHEMBL2177736 TXGKRVFSSHPBAJ-JKSUJKDBSA-N 0.49 SYK,FGR,YES1,FLT3,PAK7 SYK,FGR,YES1,FLT3,PAK7 unknown
+NSC.776787 c1(cnc(nc1c1c[nH]c2c1cccc2)Nc1ccc(cc1OC)N1CCC(CC1)N)Cl unknown
+NSC.775665 N(C(=O)N)(c1c(cccc1F)F)c1nc(c(cc1)C(=O)N)c1c(cc(cc1)F)F CHEMBL1090090 FYSRKRZDBHOFAY-UHFFFAOYSA-N 0.65 MAPK14,MAPK11,ACVR2B,MAPK10,MAPK9 MAPK14,MAPK11,ACVR2B,MAPK10,MAPK9 PC00167,PC00205,PC00035 PC00220,PC00220,PC00197 transferase,transferase,receptor multiple
+NSC.777445 c1cnc2c(c1c1cn(nc1c1ccc(cc1)NC(=O)N(C)C)CC)cc(c1cccc(c1)CN(C)C)[nH]2 CHEMBL1090479 QTBWCSQGBMPECM-UHFFFAOYSA-N 0.29 AURKB,AURKC,AURKA,FLT4,FLT1 AURKB,AURKC,AURKA,FLT4,FLT1 PC00167 PC00220 transferase transferase
+NSC.777446 c1(ccc(cc1)CN1[C@H](CN([C@@H](C1)C)C(=O)c1c(cc2c(c1)c(cn2C)C(=O)C(=O)N(C)C)Cl)C)F CHEMBL2143142 ZMELOYOKMZBMRB-UHFFFAOYSA-N 0.38 unknown
+NSC.777447 C(=O)(c1ccc(cc1)c1cc2c(cc1)C=C(CC(=N2)N)C(=O)N(CCC)CCC)N1CCCC1 CHEMBL3301618 QSPOQCXMGPDIHI-UHFFFAOYSA-N 0.63 unknown
+NSC.777448 c1(ccc2c(c1)CN(C(=O)N2)C)NS(=O)(=O)c1ccccc1OC CHEMBL2179387 TXZPMHLMPKIUGK-UHFFFAOYSA-N 0.89 BRD4,CREBBP BRD4,CREBBP PC00038,PC00077,PC00217 PC00220,PC00171,PC00218 transferase,nucleic acid binding,transcription factor multiple
+NSC.778364 c1cc(ccc1C(=O)NC)Nc1ncc(c(n1)NCc1c(nccn1)N(S(=O)(=O)C)C)C(F)(F)F CHEMBL3137331 FWLMVFUGMHIOAA-UHFFFAOYSA-N 0.42 unknown
+NSC.781148 C1[C@@H](Cc2c(CC1)c(c(cc2)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl)OC)N1CCN(CC1)CCO CHEMBL3972653 BCSHRERPHLTPEE-OAQYLSRUSA-N 0.28 unknown
+NSC.782579 C(=N)(c1ccc2c(c1)nc(c1c(c(cc(c1)CC(=O)N[C@H](C(=O)O)CC(=O)O)c1cc(ccc1O)S(=O)(=O)N)O)[nH]2)N unknown
+NSC.788120 n1c(nc(nc1Nc1cc(ncc1)C(F)(F)F)c1cccc(n1)C(F)(F)F)NCC(C)(C)O CHEMBL3989908 DYLUUSLLRIQKOE-UHFFFAOYSA-N 0.46 unknown
+NSC.787038 c1(onc(c1)NC(=O)Nc1ccc(cc1)NC(=O)c1ccc(cn1)OC1CC(N(C(C1)(C)C)CC)(C)C)C(C)(C)C CHEMBL2206278 JVCWPUFNLFSKFS-UHFFFAOYSA-N 0.29 CYP1A2,CYP2C9,PDGFRB,PDGFRA,KIT CYP1A2,CYP2C9,PDGFRB,PDGFRA,KIT PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.787039 c1c(c(c2c(c1)n(c(c2)C#N)Cc1c[nH]nc1)C)CN1CCC(CC1)Nc1c2c(ncn1)sc(c2)CC(F)(F)F CHEMBL3780822 DETOMBLLEOZTMZ-UHFFFAOYSA-N 0.26 unknown
+NSC.779218 [C@H]1(CCc2c(CC1)ccc(c2OC)Nc1nc(c(cn1)Cl)N[C@H]1[C@H](C2C=C[C@H]1C2)C(=O)N)N1CCOCC1 CHEMBL2064666 LAJAFFLJAJMYLK-CVOKMOJFSA-N 0.36 FLT3,INSR,CYP1A2,CYP2C9,CYP3A4 FLT3,INSR,CYP1A2,CYP2C9,CYP3A4 PC00177 PC00176 oxidoreductase oxidoreductase
+NSC.779408 c1(nc2c(n1Cc1ccccc1)cccc2)c1ccc(cc1)OC[C@@H](n1c(nc2c1cccc2)c1ccccc1)C1CCNCC1 CHEMBL3286929 LTZKEDSUXKTTTC-KXQOOQHDSA-N 0.18 PDE6D PDE6D PC00185 PC00121 hydrolase hydrolase
+NSC.779404 c1cc(c(cc1C(=O)O)OC)NC(=O)[C@H]1[C@@H]([C@]([C@@H](N1)CC(C)(C)C)(c1c(cc(cc1)Cl)F)C#N)c1c(c(ccc1)Cl)F CHEMBL2402737 TVTXCJFHQKSQQM-LJQIRTBHSA-N 0.27 MDM2 MDM2 PC00077 PC00171 nucleic acid binding nucleic acid binding
+NSC.779405 c1(cnc(nc1Nc1cccc(c1)NC(=O)C=C)Nc1c(cc(cc1)N1CCN(CC1)C(=O)C)OC)C(F)(F)F CHEMBL3545308 HUFOZJXAKZVRNJ-UHFFFAOYSA-N 0.34 EGFR,ERBB4 EGFR,ERBB4 unknown
+NSC.784415 N1(Cc2c(C1)[nH]nc2NC(=O)c1ccc(cc1)N1CCN(CC1)C)C(=O)[C@H](OC)c1ccccc1 CHEMBL1981047 XKFTZKGMDDZMJI-UHFFFAOYSA-N 0.57 unknown
+NSC.781016 c1c(ccc(c1)c1nc(on1)c1cc(n(n1)Cc1ccnc(c1)N1CCN(CC1)C1CC1)C)OC(F)(F)F unknown
+NSC.781009 C1(=O)Nc2c(ccc(c2)Cl)[C@@]21[C@H]([C@@H](N[C@@H]2CC(C)(C)C)C(=O)N[C@H]1CC[C@@H](CC1)O)c1cccc(c1F)Cl CHEMBL2381408 IDKAKZRYYDCJDU-HBMMIIHUSA-N 0.41 MDM2 MDM2 PC00077 PC00171 nucleic acid binding nucleic acid binding
+NSC.778304 c1c(nc(nc1)NC[C@@H](NC(=O)OC)C)c1c(nn(c1)C(C)C)c1cc(cc(c1F)NS(=O)(=O)C)Cl CHEMBL3939997 CMJCXYNUCSMDBY-CYBMUJFWSA-N 0.37 unknown
+NSC.778305 s1c(cc(c1Cl)c1c(cnn1C)Cl)C(=O)N[C@@H](Cc1cccc(c1)F)CN CHEMBL2219422 AFJRDFWMXUECEW-LBPRGKRZSA-N 0.63 unknown
+NSC.778365 [C@@H]1([C@H]([C@@H](O[C@@H]1CN(C(C)C)C1C[C@@H](C1)CCc1nc2c(ccc(c2)C(C)(C)C)[nH]1)n1cnc2c1ncnc2N)O)O CHEMBL3940765 LXFOLMYKSYSZQS-ANLRCLSVSA-N 0.25 unknown
+NSC.778366 c1c(nc(nc1Nc1cc(C2CC2)[nH]n1)NCc1onc(c1)C(C)C)N1CCN(CC1)C CHEMBL3545085 ALKJNCZNEOTEMP-UHFFFAOYSA-N 0.49 unknown
+NSC.778367 C(=O)(NCc1cc(ccc1Oc1cc2c(cc1)n(nc2)CCO)F)Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C unknown
+NSC.778368 [C@H](Cc1ccc(c(c1)F)F)(CN)NC(=O)c1cc(c(o1)Cl)c1c(cnn1C)Cl CHEMBL3137336 AXTAPYRUEKNRBA-JTQLQIEISA-N 0.63 unknown
+NSC.789968 c1c(cc(cn1)c1ccc2c(c1)c1c(cn2)n(c(=O)n1C[C@H](C)OC)C)C(C)(C)O unknown
+NSC.789969 c1c(ccc(c1)F)c1nc(c2ccc(cc2)O)[nH]c1c1ccncc1 CHEMBL278041 QHKYPYXTTXKZST-UHFFFAOYSA-N 0.57 JAK1,MAPK14,JAK3,JAK2 JAK1,MAPK14,JAK3,JAK2 PC00167 PC00220 transferase transferase
+NSC.786959 c12c(c3c([C@H](N([C@@H](C3)C)CC(C)(C)F)c3c(cc(cc3F)/C=C/C(=O)O)F)[nH]2)cccc1 CHEMBL3623004 DFBDRVGWBHBJNR-BBNFHIFMSA-N 0.5 unknown
+NSC.787025 c1(cc(ccc1Nc1nc2n(n1)cc(cc2)c1ccc(cc1)NC(=O)[C@@H](c1ccc(cc1)F)C)S(=O)(=O)C)OC unknown
+NSC.787026 n1c2n(c(c1)c1cc(c(cc1)C(=O)NC1CC1)C)nc(cc2NCCC(F)(F)F)Oc1ccc(c(c1F)F)OC unknown
+NSC.787027 c12c(c(ccc1)Cl)n(c(n2)NC(=O)c1ccnc(c1)C)[C@H]1CN(CCCC1)C(=O)/C=C/CN(C)C CHEMBL3787344 IOMMMLWIABWRKL-WUTDNEBXSA-N 0.52 unknown
+NSC.787137 c12c(cc(cc1)F)nc(c(c2)[C@H](C)Nc1c2c(ncn1)[nH]cn2)c1ccccn1 unknown
+NSC.787827 c1(c(ccnc1)C)N1C(=O)N(CC1)c1cc(ncc1)Cl unknown
+NSC.788121 N1(CCN([C@@H](C1)C)C(=O)Oc1c(cc2c(c1)c(ncn2)Nc1cccc(c1F)Cl)OC)C CHEMBL3623291 MXDSJQHFFDGFDK-ZDUSSCGKSA-N 0.62 unknown
+NSC.788203 c1c(ccc(c1)NC(=O)C1(CC1)C(=O)Nc1cc(c(cc1)Oc1c2c(ncc1)cc(s2)c1ccc(cn1)CNCCOC)F)F CHEMBL3989926 WLAVZAAODLTUSW-UHFFFAOYSA-N 0.11 unknown
+NSC.777638 c1(nc(cc(n1)C1(S(=O)(=N)C)CC1)N1CCOC[C@H]1C)c1ccnc2c1cc[nH]2 CHEMBL3956836 OHUHVTCQTUDPIJ-YBKRRLQSSA-N 0.68 unknown
+NSC.777639 c1(ncc(cc1C)CC(=O)Nc1ncc(cc1)c1nccnc1)c1ccnc(c1)C CHEMBL3188386 XXYGTCZJJLTAGH-UHFFFAOYSA-N 0.55 unknown
+NSC.782762 c1(c(cc2c(c1)c(ccn2)Oc1cc2c(cc1)c(ccc2)C(=O)NC)OCC1(CC1)N)OC CHEMBL2220486 CUDVHEFYRIWYQD-UHFFFAOYSA-N 0.44 FGFR2,FGFR1,FLT1,KDR,FLT4 FGFR2,FGFR1,FLT1,KDR,FLT4 unknown
+NSC.782763 C1[C@@H](N(c2c([C@@H]1Nc1ccc(cc1)Cl)cc(cc2)c1ccc(cc1)C(=O)O)C(=O)C)C CHEMBL2177300 FAWSUKOIROHXAP-NPMXOYFQSA-N 0.53 unknown
+NSC.788900 c1ccc2c(c1)C(=O)c1c(C2=O)cc(o1)C(=O)C CHEMBL64130 DPHUWDIXHNQOSY-UHFFFAOYSA-N 0.61 unknown
+NSC.789040 c12n(c3c(c1cc(cc2)C(=O)C)cc(cc3)C(=O)C)CCNC(C)C unknown
+NSC.789041 c1c(ccc(c1)C[C@@H](CNC(=O)CN(C)C)NC(=O)c1ccc(c(c1)Cl)OC(C)C)c1nc2n(c1)cccc2[C@H](C)O unknown
+NSC.789042 c1cnc2c(c1)c1c(c3c2nccc3)nc(c2c3c(ccc(c3)F)[nH]c2C)[nH]1 unknown
+NSC.789044 n1c(nc2c(c1)ccnc2N[C@@H](C)C(C)(C)C)Nc1ccc(cc1OC)c1cnn(c1)C CHEMBL3809829 XTJZKALDRPVFSN-HNNXBMFYSA-N 0.44 unknown
+NSC.789722 c1ccccc1[C@]1(N(N=C(S1)NC(=O)C(C)(C)C)C(=O)C(C)(C)C)CNS(=O)(=O)CCNCC CHEMBL2105661 YVAFBXLHPINSIK-QHCPKHFHSA-N 0.46 unknown
+NSC.787880 c1(c2c(c(cc1O)C)[nH]c(=O)c1c2ccs1)c1ccc(cc1)[C@H](CN(C)C)C CHEMBL3672369 XCFRUAOZMVFDPQ-AWEZNQCLSA-N 0.51 unknown
+NSC.777194 c1(cccnc1)/C=C/C(=O)NCCCCC1CCN(CC1)C(=O)c1ccccc1 CHEMBL2131289 KPBNHDGDUADAGP-UHFFFAOYSA-N 0.55 unknown
+NSC.777571 c1(c(cc2c(c1)nc(nc2NC1CCN(CC1)Cc1ccccc1)N1CCN(CCC1)C)OC)OC CHEMBL569864 OSXFATOLZGZLSK-UHFFFAOYSA-N 0.54 EHMT1 EHMT1 unknown
+NSC.777572 c1(cc(c2c(c1)c(=O)cc(o2)N1CCOCC1)[C@@H](C)Nc1cc(cc(c1)F)F)C(=O)N(C)C CHEMBL3656399 LMJFJIDLEAWOQJ-UHFFFAOYSA-N 0.63 PIK3CB PIK3CB PC00137 PC00220 transferase transferase
+NSC.777573 c1c(c2c(c(ccc2C)NS(=O)(=O)c2cc(ccc2)C#N)[nH]1)C#N unknown
+NSC.782362 n1c(nc(nc1n1c(nc2c1cccc2OC)C(F)F)c1ccc(cc1)NS(=O)(=O)CCN(C)C)N1CCOCC1 unknown
+NSC.784590 c1(nccc(c1)Oc1cc(c(cc1F)NC(=O)C1(C(=O)Nc2ccc(cc2)F)CC1)F)NC(=O)C1CC1 CHEMBL3545365 GNNDEPIMDAZHRQ-UHFFFAOYSA-N 0.37 unknown
+NSC.785004 c1(nn2c(c1)nccc2N[C@@H]1C[C@@H]([C@H]([C@H]1O)O)COS(=O)(=O)N)c1cc(ccc1)SC(F)(F)F unknown
+NSC.785306 c1(c(cc2c(c1)nccc2Oc1c(cc(cc1)NC(=S)NC(=O)Cc1ccccc1)F)C(=O)NC)OC CHEMBL3764045 ORRNXRYWGDUDOG-UHFFFAOYSA-N 0.31 KDR,MET KDR,MET unknown
+NSC.776821 c1(c(cc2c(c1)c(nc(n2)c1c(ccc(c1)F)O)N[C@@H]1CNC[C@H]1C(C)(C)O)OC)OC CHEMBL1236782 HZASIAXCPXTISQ-NVXWUHKLSA-N 0.46 CHEK2,CHEK1 CHEK2,CHEK1 PC00167 PC00220 transferase transferase
+NSC.784856 [C@H]1(N=C(c2c(c3c1onc3C)cccc2)c1ccc(cc1)Cl)CC(=O)N unknown
+NSC.780249 C1CN([C@@H](CO1)C)c1cc(nc(n1)c1ccnc2c1cc[nH]2)C1([S@@](=O)(=N)C)CC1 CHEMBL3956836 OHUHVTCQTUDPIJ-YBKRRLQSSA-N 0.68 unknown
+NSC.780250 C1CN([C@@H](CO1)C)c1cc(nc(n1)c1ccnc2c1cc[nH]2)C1([S@](=O)(=N)C)CC1 CHEMBL3956836 OHUHVTCQTUDPIJ-YBKRRLQSSA-N 0.68 unknown
+NSC.785497 C(=N\O)(\Nc1cc(c(cc1)F)Br)/c1c(non1)NCCNS(=O)(=O)N CHEMBL3545369 FBKMWOJEPMPVTQ-UHFFFAOYSA-N 0.14 IDO1 IDO1 unknown
+NSC.786098 c1c(cc(cc1)CS(=O)(=N)C)Nc1ncnc(n1)c1c(cc(cc1)F)OC unknown
+NSC.786099 o1c(nnc1C(C)(C)C)c1nc(cnc1N)c1n(nc(n1)C1CCN(CC1)C(=O)CCO)CC CHEMBL3894518 ZGRDYKFVDCFJCZ-UHFFFAOYSA-N 0.54 PIK3CA,PIK3CD,ATR,PIK3CB PIK3CA,PIK3CD,ATR,PIK3CB PC00137,PC00197 PC00220,PC00197 transferase,receptor multiple
+NSC.786100 n1c(nc2c(c1NCc1ccccc1)COCC2)n1c2c(cc1C)c(ccc2)C(=O)N CHEMBL3747513 RDALZZCKQFLGJP-UHFFFAOYSA-N 0.52 unknown
+NSC.787251 n1c(nc2c(c1OCc1scc(c1)Br)nc[nH]2)N unknown
+NSC.787252 C1OCCN(C1)c1cc(c(cc1)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl)OC CHEMBL458997 UYJNQQDJUOUFQJ-UHFFFAOYSA-N 0.48 PTK2,ALK,INSR PTK2,ALK,INSR unknown
+NSC.787962 c1ccc2c(c1)Sc1c(S2)cccc1c1cc(=O)cc(o1)N1CCOCC1 CHEMBL222102 XRKYMMUGXMWDAO-UHFFFAOYSA-N 0.49 ATM,PRKDC,MTOR,ATR ATM,PRKDC,MTOR,ATR PC00167,PC00172,PC00171,PC00197 PC00220,PC00220,PC00171,PC00197 transferase,transferase,nucleic acid binding,receptor multiple
+NSC.772920 c1c2ccc(c1COC/C=C/COCc1ccc(o1)c1ccnc(n1)N2)OCCN1CCCC1 CHEMBL2035185 NNXDIGHYPZHXTR-ONEGZZNKSA-N 0.57 CDK2,CSF1R,CYP3A4,KCNH2,CYP2C19 CDK2,CSF1R,CYP3A4,KCNH2,CYP2C19 PC00167,PC00177,PC00168 PC00220,PC00176,PC00220 transferase,oxidoreductase,transferase multiple
+NSC.773095 c1(ccc2c(c1)c1c(cn2)n(c(=O)n1c1cc(c(cc1)N1CCNCC1)C(F)(F)F)C)c1cnc(cc1)OC CHEMBL3218578 BMMXYEBLEBULND-UHFFFAOYSA-N 0.37 MTOR,PIK3CA MTOR,PIK3CA PC00167,PC00172,PC00137,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+NSC.783360 S(=O)(=O)(N1CCNCC1)c1ccc(c(c1)OC)OC CHEMBL1393624 FFTNIOVRBBMUEN-UHFFFAOYSA-N 0.86 unknown
+NSC.772991 c1(ccc(cc1)NS(=O)(=O)c1c2c(ccc1)cccn2)C(=O)N1CCN(CC1)c1c(cccc1)OC CHEMBL3335791 OTIZXEVJWJRNLB-UHFFFAOYSA-N 0.43 unknown
+NSC.773096 C(N(C(=O)Cn1ccnc1C)c1cc(ccc1)F)(C(=O)NC1CCCCC1)c1c(cccc1)C CHEMBL2180727 FNYGWXSATBUBER-UHFFFAOYSA-N 0.55 IDH1 IDH1 unknown
+NSC.773094 c1c(c(nc(n1)NC1CCN(CC1)S(=O)(=O)C)N)C(=O)c1c(ccc(c1F)F)OC CHEMBL384304 JRNJNYBQQYBCLE-UHFFFAOYSA-N 0.64 CCND1,CCNB1,CCNE1,CAMKK2,RPS6KA6 CCND1,CCNB1,CCNE1,CAMKK2,RPS6KA6 PC00138 PC00095 enzyme modulator enzyme modulator
+NSC.773174 c1(nc2c(s1)cc(cc2)NC(=O)CCNC(=O)CCCc1ccc(cc1)CC(C(=O)O)C(=O)O)C CHEMBL2059811 SGFJAJFBGVAOFW-UHFFFAOYSA-N 0.28 unknown
+NSC.773230 C(=O)(N1CCC(CC1)OC)c1cc(ccc1F)Cc1c2c(c(=O)[nH]n1)cccc2 unknown
+NSC.773261 c12c(oc(c(c1=O)Cc1ccccc1)C(C(C)C)N(CCCN)C(=O)c1ccc(cc1)C)cc(cc2)Cl CHEMBL2325429 PGXYIBJJCLWJST-MUUNZHRXSA-N 0.27 KIF11,KCNH2 KIF11,KCNH2 PC00156 PC00085 cytoskeletal protein cytoskeletal protein
+NSC.773262 c1(cccc(c1F)Cl)O[C@H]1CC[C@](CC1)(Cc1cccc(n1)Nc1sccn1)C(=O)O CHEMBL3600873 LCVIRAZGMYMNNT-VVONHTQRSA-N 0.47 unknown
+NSC.773264 c1ccc2c(c1)cc(cc2)S(=O)(=O)N1CCN(CC1)c1ncc(cn1)C(=O)NO CHEMBL609583 MUTBJZVSRNUIHA-UHFFFAOYSA-N 0.49 HDAC5,HDAC1,HDAC2,HDAC3,HDAC8 HDAC5,HDAC1,HDAC2,HDAC3,HDAC8 PC00087,PC00198,PC00171 PC00121,PC00176,PC00171 hydrolase,oxidoreductase,nucleic acid binding multiple
+NSC.773260 c1c(cc(cc1c1nn(cn1)/C=C\c1nnco1)C(F)(F)F)C(F)(F)F unknown
+NSC.773265 n1c(nc2c(c1Cl)ncn2Cc1c(c(c(cn1)C)OC)C)N CHEMBL467399 QULDDKSCVCJTPV-UHFFFAOYSA-N 0.74 HSP90AA1,HSP90AB1,TRAP1,HSP90B1 HSP90AA1,HSP90AB1,TRAP1,HSP90B1 PC00028 PC00072 chaperone chaperone
+NSC.773394 C(=O)(c1c(c[nH]n1)NC(=O)c1c(cccc1Cl)Cl)NC1CCNCC1 CHEMBL445813 OVPNQJVDAFNBDN-UHFFFAOYSA-N 0.65 CDK5R1,CCNA2,CCND1,CDK9,CCNB1 CDK5R1,CCNA2,CCND1,CDK9,CCNB1 PC00167,PC00138,PC00168 PC00220,PC00095,PC00220 transferase,enzyme modulator,transferase multiple
+NSC.787047 O1N(C[C@](C1)(C)O)C(=O)c1c(sc2c1c(=O)n(c(=O)n2C(C)C)C)Cc1c(n[nH]c1C)C(F)(F)F CHEMBL3335793 PRNXOFBDXNTIFG-FQEVSTJZSA-N 0.55 unknown
+NSC.787048 CN[C@H](C(=O)N[C@H](C(=O)N1[C@@H](CCC1)C(=O)N[C@H]1c2c(C[C@H]1OCC#CC#CCO[C@H]1[C@H](c3c(C1)cccc3)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C1CCCCC1)NC(=O)[C@H](C)NC)cccc2)C1CCCCC1)C CHEMBL3108827 WLMCRYCCYXHPQF-ZVMUOSSASA-N unknown
+NSC.787457 C1N(CCN(C1)C1CCN(CC1)c1cc(c(cc1)Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)OC)C CHEMBL3545311 AILRADAXUVEEIR-UHFFFAOYSA-N 0.35 FLT3,ROS1,ALK,IGF1R,INSR FLT3,ROS1,ALK,IGF1R,INSR unknown
+NSC.787846 O1CCC(CC1)Nc1c(nc(c(n1)Nc1cc(c(cc1)N1CCC(CC1)N1CCN(CC1)C)OC)C(=O)N)CC CHEMBL3301622 GYQYAJJFPNQOOW-UHFFFAOYSA-N 0.43 RET,AXL,FLT3,ROS1 RET,AXL,FLT3,ROS1 unknown
+NSC.787960 c1ccc2c(c1)c(cc(c2O)SCC(=O)O)NS(=O)(=O)c1ccc(cc1)Br CHEMBL1331211 WUGANDSUVKXMEC-UHFFFAOYSA-N 0.37 MCL1,BCL2A1,BCL2,BCL2L1,TDP2 MCL1,BCL2A1,BCL2,BCL2L1,TDP2 PC00207 PC00207 signaling molecule signaling molecule
+NSC.782006 c1(nc2n(c1c1csc(n1)Nc1ccc(cc1)C(F)(F)F)cccc2)C(F)(F)F unknown
+NSC.782007 c1(cccc(c1)C(=O)Nc1cc(c(cc1)C)Nc1cc2c(cc1)ncn(c2=O)C)C(C)(C)C#N CHEMBL2144069 ZGBGPEDJXCYQPH-UHFFFAOYSA-N 0.44 BRAF,RAF1 BRAF,RAF1 unknown
+NSC.782125 c1(ccc(cc1)c1ccc(cc1)C1=NC2(C(=O)N1C[C@@H]1CCN(C1)C(=O)C1CC1)CC2)c1cnn(c1)C unknown
+NSC.776066 C1N(C[C@@H](CC1)N)c1c(cccc1c1ccccc1)/C=C\1/C(=O)NC(=O)S1 CHEMBL3545423 MCUJKPPARUPFJM-LDADJPATSA-N 0.8 unknown
+NSC.774769 n1c(c2c(ccc(c2)Cc2cc(cc(c2)F)F)[nH]1)NC(=O)c1ccc(cc1NC1CCOCC1)N1CCN(CC1)C CHEMBL1983268 HAYYBYPASCDWEQ-UHFFFAOYSA-N 0.29 ALK,AURKB,IGF1R,AURKA,ROS1 ALK,AURKB,IGF1R,AURKA,ROS1 PC00167 PC00220 transferase transferase
+NSC.774911 c1(ncc(c(n1)O[C@@H]([C@@H](C)O)C)C(F)(F)F)Nc1ccc(cc1)S(=O)(=N)C1CC1 CHEMBL3925525 UELYDGOOJPRWGF-DUFANNBHSA-N 0.61 unknown
+NSC.775727 c12c(n(c(=O)cc1)c1cccc(c1)C(F)(F)F)c1c(nc2)ccc(c1)c1ccc(nc1)N CHEMBL1765602 GUXXEUUYCAYESJ-UHFFFAOYSA-N 0.39 PIK3R1,PRKDC,PIK3CG,PIK3C2B,PIK3C2A PIK3R1,PRKDC,PIK3CG,PIK3C2B,PIK3C2A PC00167,PC00172,PC00171,PC00140,PC00137 PC00220,PC00220,PC00171,PC00095,PC00220 transferase,transferase,nucleic acid binding,enzyme modulator,transferase multiple
+NSC.789925 c1(ccc(cc1)NC(=O)c1cnc(c(c1)c1cc[nH]n1)N1CC[C@H](C1)O)OC(Cl)(F)F unknown
+NSC.789797 n1(c2c(c3c1nc(nn3)SC(CC)C(=O)Nc1c(cccc1)OC)cccc2)CC unknown
+NSC.777425 n1n(c(nc1C)c1nc2n(c1)CCOc1c2ccc(c1)c1cn(nc1)C(C(=O)N)(C)C)C(C)C CHEMBL2387080 BEUQXVWXFDOSAQ-UHFFFAOYSA-N 0.49 PRKDC,PIK3CA,PIK3C2B,PIK3C2A,PIK3CG PRKDC,PIK3CA,PIK3C2B,PIK3C2A,PIK3CG PC00167,PC00172,PC00137,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+NSC.780108 N1(C(=O)c2ccc(cc2[C@H](Oc2cc(c3c(C1)nn(c3C#N)C)cnc2N)C)F)C CHEMBL3286830 IIXWYSCJSQVBQM-LLVKDONJSA-N 0.61 LTK,ALK,NTRK2,ROS1,FER LTK,ALK,NTRK2,ROS1,FER unknown
+NSC.785299 c1(ncnc(c1)C(=O)NC[C@@H](CN1CCc2c(C1)cccc2)O)NC1COC1 unknown
+NSC.785300 c1(cc(c(c(c1Cl)c1cc2c(cc1)nc(nc2)Nc1c(cccc1C)NC(=O)C=C)Cl)OC)OC unknown
+NSC.780965 N1([C@](C=C(C1)c1c(ccc(c1)F)F)(CO)c1ccccc1)C(=O)N(C)[C@@H]1[C@@H](CN(CC1)C)F CHEMBL520446 MYBGWENAVMIGMM-VDKIKQQVSA-N 0.76 unknown
+NSC.781409 c1c(cc(cc1)NC(=O)Nc1c(ccc(c1)S(=O)(=O)NC1CC1)c1ccsc1)C(F)(F)F CHEMBL3392845 CCAWRGNYALGPQH-UHFFFAOYSA-N 0.43 unknown
+NSC.781514 C1CN(Cc2c1nc(cc2)Nc1nc2c(cn1)c1c(n2[C@@H]2CC[C@H](CC2)C)cncc1)C(=O)CO CHEMBL3237719 BBUVDDPUURMFOX-SAABIXHNSA-N 0.47 FLT3,CDK4,CCNB1,CCND1 FLT3,CDK4,CCNB1,CCND1 PC00167,PC00138,PC00168 PC00220,PC00095,PC00220 transferase,enzyme modulator,transferase multiple
+NSC.781515 c1c(ccc(c1)[C@@H]1[C@H](C[C@@](C(=O)N1[C@@H](C(C)C)CS(=O)(=O)C(C)C)(CC(=O)O)C)c1cccc(c1)Cl)Cl CHEMBL3125702 DRLCSJFKKILATL-YWCVFVGNSA-N 0.38 MDM2 MDM2 PC00077 PC00171 nucleic acid binding nucleic acid binding
+NSC.781516 c12c(ccc(c1)c1cn3c(c(n1)Nc1ccc(cc1)N1CCOCC1)ncc3)cn[nH]2 CHEMBL3265032 XSMSNFMDVXXHGJ-UHFFFAOYSA-N 0.47 SYK,JAK2,FLT3,RET,KDR SYK,JAK2,FLT3,RET,KDR unknown
+NSC.781761 c1(c(nc2c(c1)cnc(n2)NC)C)c1c(cc(c(c1)NC(=O)NCCC(C)(C)C)F)C CHEMBL3577124 HHCBMISMPSAZBF-UHFFFAOYSA-N 0.53 unknown
+NSC.782121 c1(cnc2c(n1)n(nn2)[C@@H](C)c1ccc2n(c1)ccn2)c1cn(nc1)C CHEMBL3334568 XYDNMOZJKOGZLS-LLVKDONJSA-N 0.5 unknown
+NSC.781556 N(CCNC(C)C)(c1cc(cc(c1)OC)OC)c1ccc2c(c1)nc(cn2)c1cnn(c1)C CHEMBL3545376 OLAHOMJCDNXHFI-UHFFFAOYSA-N 0.41 unknown
+NSC.781626 c1c2cc(cc1)c1n/c(=N\c3cc(c(cc3)OCCN3CCCC3)COC/C=C/COC2)/[nH]cc1 unknown
+NSC.781627 c1n(c2c(c1c1cc3c(cc1)N(CC3)C(=O)Cc1cccc(c1)C(F)(F)F)c(ncn2)N)C CHEMBL2171124 SIXVRXARNAVBTC-UHFFFAOYSA-N 0.5 AURKB,CYP1A2,EIF2AK3,WNK2,YES1 AURKB,CYP1A2,EIF2AK3,WNK2,YES1 PC00167,PC00177 PC00220,PC00176 transferase,oxidoreductase multiple
+NSC.781652 c1(ccc2c(c1)nccc2Oc1ccc(cc1F)NC(=O)c1c(n(n(c1=O)c1ccccc1)C)C)OCC(O)(C)C unknown
+NSC.774651 C1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)C(C)C)C CHEMBL429876 AMLYAMJWYAIXIA-VWNVYAMZSA-N 0.09 ITGAV,ITGA5,ITGA2B ITGAV,ITGA5,ITGA2B unknown
+NSC.782122 c1(ncc(cc1F)Nc1c(cc(cn1)[C@@H](C)N1CCN(CC1)S(=O)(=O)C)c1nc(nc(n1)N)C)OC CHEMBL3646481 KUGIFHQBIIHRIZ-UHFFFAOYSA-N 0.47 PIK3CA,MTOR PIK3CA,MTOR PC00137,PC00167,PC00172,PC00171 PC00220,PC00220,PC00220,PC00171 transferase,transferase,transferase,nucleic acid binding multiple
+NSC.782457 C(=O)([C@H](CS(=O)(=O)CC1CC1)N[C@H](C(F)(F)F)c1ccc(cc1)F)N[C@H](C(=O)C(=O)NC1CC1)CC unknown
+NSC.783415 n1c(ccc(n1)CCCCc1sc(nn1)NC(=O)Cc1ncccc1)NC(=O)Cc1cccc(c1)OC(F)(F)F CHEMBL3639788 PRAAPINBUWJLGA-UHFFFAOYSA-N 0.24 GLS GLS PC00121 PC00121 hydrolase hydrolase
+NSC.777109 c1(c(c(=O)[nH]c(c1)C)CNC(=O)c1cc(cc(c1C)N(C1CCOCC1)CC)c1ccc(cc1)CN1CCOCC1)C CHEMBL3414621 NSQSAUGJQHDYNO-UHFFFAOYSA-N 0.39 EZH2 EZH2 unknown
+NSC.775636 C(C(=O)N1CCN(CC1)c1ccc(cc1)c1ncccn1)N1CC[C@H](C1)C(=O)Nc1cc2c(cc1)[nH]nc2c1ccncc1 CHEMBL3590107 HDAJDNHIBCDLQF-RUZDIDTESA-N 0.3 MAPK1,MAPK10,STK17A,MAPK9,MAP2K3 MAPK1,MAPK10,STK17A,MAPK9,MAP2K3 PC00167 PC00220 transferase transferase
+NSC.775637 C(N(Cc1nc2c(cccc2)[nH]1)[C@H]1CCCc2c1nccc2)CCCN CHEMBL1093149 WVLHHLRVNDMIAR-LJQANCHMSA-N 0.64 CXCR4 CXCR4 unknown
+NSC.777718 c1(ccc(cc1)c1cnc(c(n1)c1cc(no1)c1ccc(cc1)CNC)N)S(=O)(=O)C(C)C CHEMBL3989870 JZCWLJDSIRUGIN-UHFFFAOYSA-N 0.42 unknown
+NSC.778448 C(=C\c1ccc(c(c1)NC(=O)[C@H](CO)N)OC)\c1cc(c(c(c1)OC)OC)OC CHEMBL3348931 IXWNTLSTOZFSCM-OAHLLOKOSA-N 0.55 unknown
+NSC.778809 c1(ccc2c(c1C#N)sc(n2)NC(=O)C1CC1)Oc1cc(c(cc1)F)NC(=O)Cc1cc(ccc1)C(F)(F)F CHEMBL3125890 OJFKUJDRGJSAQB-UHFFFAOYSA-N 0.25 MAP2K1,BRAF,MAP3K1,AURKB,CCNA2 MAP2K1,BRAF,MAP3K1,AURKB,CCNA2 PC00167,PC00138 PC00220,PC00095 transferase,enzyme modulator multiple
+NSC.778810 n1c(nc2c(c1c1cnc(nc1)N)nc(n2C(C)C)C)N1CCOCC1 CHEMBL3393066 QYBGBLQCOOISAR-UHFFFAOYSA-N 0.76 PIK3CA,PIK3CD,PIK3CG,PIK3CB PIK3CA,PIK3CD,PIK3CG,PIK3CB PC00137 PC00220 transferase transferase
+NSC.783015 c12c(CC(=O)N([C@H]1c1ccc(cc1)Cl)c1ccc(cc1)N(C[C@H]1CC[C@@H](CC1)N1CC(=O)N(CC1)C)C)cc(c(c2)OC(C)C)OC CHEMBL3601398 CLRSLRWKONPSRQ-IIPSPAQQSA-N 0.26 unknown
+NSC.783102 c1(cc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CCOCC1)Nc1c(cccc1)C(=O)NC CHEMBL3040440 IGUBBWJDMLCRIK-UHFFFAOYSA-N 0.43 PTK2 PTK2 unknown
+NSC.776996 o1c2c(c3c1c(nc(n3)c1cccc(c1)O)N1CCOCC1)cccn2 CHEMBL573339 TUVCWJQQGGETHL-UHFFFAOYSA-N 0.6 CDK3,CDK8,CDK9,CSNK1G2,DAPK3 CDK3,CDK8,CDK9,CSNK1G2,DAPK3 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+NSC.776762 c1(c(c(c(cc1)Nc1ncnc2c1cc(c(c2)OCC1C[C@H]2[C@@H](C1)CN(C2)C)OC)F)Cl)Cl CHEMBL3544983 HVXKQKFEHMGHSL-QKDCVEJESA-N 0.44 unknown
+NSC.777671 c1(n(c2c(n1)cc(cc2)C(=O)OC)CCCc1ccccc1)NC(=O)c1ccccc1 CHEMBL3970748 UCGWYCMPZXDHNR-UHFFFAOYSA-N 0.45 unknown
+NSC.784284 c1(cc(c2c(c1[C@H]1[C@@H](N(CC1)C)CO)oc(cc2=O)c1c(cc(cc1)C(F)(F)F)Cl)O)O CHEMBL3905910 MRPGRAKIAJJGMM-OCCSQVGLSA-N 0.53 unknown
+NSC.784591 c1(cncc(c1N1CCC2(CC1)CCNC2=O)c1ccc(cc1)c1cnn(c1)C)Cl CHEMBL3408213 LBFYQISQYCGDDW-UHFFFAOYSA-N 0.7 TNKS,TNKS2,CDK8,GSK3B,WNT3A TNKS,TNKS2,CDK8,GSK3B,WNT3A PC00167,PC00207,PC00168 PC00220,PC00220,PC00207 transferase,transferase,signaling molecule multiple
+NSC.784815 c1c(nc(nc1N1[C@H](COCC1)C)c1ccc(cc1)NC(=S)NCCO)C1(S(=O)(=O)C2CC2)CC1 CHEMBL3410672 JWGVUDPAMQEIJU-INIZCTEOSA-N 0.45 unknown
+NSC.781468 C1CCCCC1[C@@H](C(=O)N1[C@@H](CCC1)C(=O)Nc1c(nc(s1)c1occn1)c1ccccc1)NC(=O)[C@H](C)NC unknown
+NSC.781469 c12c(c(nc(n1)Nc1ccc(cc1)C(=O)Nc1c(ccc(c1)CNC)C)c1ccccc1)cccc2 CHEMBL3545403 KLRRGBHZCJLIEL-UHFFFAOYSA-N 0.26 unknown
+NSC.781470 c12c(nc(nc1Nc1c3c(C(N(C3)C(=O)N[C@@H](c3ccccc3)CN(C)C)(C)C)[nH]n1)C)ccs2 CHEMBL3128043 AYCPARAPKDAOEN-LJQANCHMSA-N 0.37 PAK4,PAK1 PAK4,PAK1 PC00050,PC00061,PC00167,PC00219 PC00060,PC00060,PC00220,PC00219 calcium-binding protein,calcium-binding protein,transferase,transfer/carrier protein multiple
+NSC.782164 c1(c2n(c3c(c1=O)ccc(n3)N1CCCN(CC1)C)c1c(s2)cccc1)C(=O)NCc1ncc(nc1)C unknown
+NSC.785222 [C@@H](C(=O)N[C@H]1N=C(c2c(c(ccc2)F)NC1=O)c1ccccc1)(CCC(F)(F)F)[C@H](CC1CC1)C(=O)N unknown
+NSC.785345 [C@@H]1(c2n(c3c(C(=C1)c1ccc(cc1)Cl)cccc3)c(nn2)C)Cc1nnc(o1)C CHEMBL3785668 AGYIAWHWIUZNSD-INIZCTEOSA-N 0.5 unknown
+NSC.777879 n1(c2c(c3c1nc(nc3)Nc1ccc(cn1)N1CCC(CC1)N(CCO)C)ccnc2F)C1CCCC1 CHEMBL3702100 MNCSFNFCKABAFF-UHFFFAOYSA-N 0.36 CDK4 CDK4 PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+NSC.775018 c12c(ccc(c1)NC(=O)CCNC(=O)CCCc1ccc(cc1)CC(C(=O)OCC)C(=O)OCC)nc(s2)C unknown
+NSC.777877 s1c(c(c(c1c1nnc[nH]1)c1c(cc(cc1)C#N)F)C#N)N1CCOCC1 unknown
+NSC.777878 c1(c(cc(cc1)c1cnc2n(n1)c(cn2)Cc1ccc2c(c1)cccn2)F)C(=O)NC CHEMBL3188267 LIOLIMKSCNQPLV-UHFFFAOYSA-N 0.49 MET MET unknown
+NSC.1451 n1c(c2c(nc1)n(nc2)C)NCc1ccccc1 CHEMBL1412924 IGHOYJOUGQNIAB-UHFFFAOYSA-N 0.76 MAPK10 MAPK10 PC00167 PC00220 transferase transferase
+NSC.13987 O=C1c2c(cccc2C(=O)c2c1cccc2)Nc1c2c3c(C(=O)c4ccccc4c3cc1)ccc2 CHEMBL1741812 IYIHHRQMVJYLAX-UHFFFAOYSA-N 0.32 unknown
+NSC.47085 O1C2C(C(C1CC2)C(=O)O)C(=O)NCc1cccnc1 CHEMBL1986952 XDGFRUCYWYGAAJ-UHFFFAOYSA-N 0.84 unknown
+NSC.63607 c1ccc2c(c1)n(c(=O)[nH]2)C1CCNCC1 CHEMBL3331429 BYNBAMHAURJNTR-UHFFFAOYSA-N 0.76 unknown
+NSC.97374 n1(c2ccccc2cc/c/1=C\c1ccc2c(cccc2)[n+]1CC)CC CHEMBL1197556 AGJZCWVTGOVGBS-UHFFFAOYSA-N 0.61 S1PR2,EIF4G1,ALPPL2,SLC22A3,SLC22A2 S1PR2,EIF4G1,ALPPL2,SLC22A3,SLC22A2 PC00021,PC00181,PC00224 PC00197,PC00181,PC00171 receptor,phosphatase,nucleic acid binding multiple
+NSC.121860 O1C(C2C3Nc4ccccc4C43C3N(CC4)CC(=CC1)C2C3)CC(=O)O CHEMBL1536169 SQIFUSVCLFHGOI-UHFFFAOYSA-N 0.8 unknown
+NSC.107658 C1[C@H](C/C=C/[C@@H]2[C@]3(OC(=O)/C=C/[C@@H](CC1)O)C(=O)N[C@H]([C@@H]3[C@@H](C(=C)[C@H]2O)C)Cc1ccccc1)C CHEMBL1554187 GBOGMAARMMDZGR-FFXRSMCQSA-N 0.45 unknown
+NSC.159192 n1(c(cc(c1C)C(=O)O)C)c1cccc(c1)C(=O)O unknown
+NSC.136476 CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1 CHEMBL471728 KVQOGDQTWWCZFX-UHFFFAOYSA-N 0.55 GLI1 GLI1 unknown
+NSC.309401 c1cc2c(ccc3c2c(nc(n3)N)N)n1Cc1ccc(cc1)N CHEMBL1724189 LNEWNMFMWDBAKM-UHFFFAOYSA-N 0.49 unknown
+NSC.381866 C1(C(OC(CC1O)(O)C(C)C(O)C(C1OC(=O)/C(=C/C(=C/C(C(C(C/C(=C/C=C/C1OC)/C)C)O)C)/C)/OC)C)C(C)C)C CHEMBL1997889 XDHNQDDQEHDUTM-YJSQNSDISA-N 0.3 unknown
+NSC.627012 c1c(ccc2c1C1=NNC(=O)CC1C2)N CHEMBL1993278 SHLKSZCXCGJHBR-UHFFFAOYSA-N 0.61 unknown
+NSC.627321 Cc1ccc(cc1)C#CS(=O)(=O)C(F)(F)F CHEMBL1998216 KQUPPVAQYMLSBV-UHFFFAOYSA-N 0.66 unknown
+NSC.627680 c1cccc2c1CN(C(C2=O)C(=O)OCC)Cc1ccccc1 CHEMBL2009375 PFNJNATXIZKLCR-UHFFFAOYSA-N 0.64 unknown
+NSC.628130 c1(c(c(sc1c1cccc2c1cccc2)c1cccc2c1cccc2)C(=O)O)C(=O)O CHEMBL1994215 FMSPZIOVCNYNDO-UHFFFAOYSA-N 0.33 unknown
+NSC.629713 c1cccc2c1C(=O)c1c(C2=O)nc(c(n1)c1ccccc1)c1ccccc1 CHEMBL1987838 BDDRJIAFKGWLMD-UHFFFAOYSA-N 0.46 unknown
+NSC.351813 c1cc(c(c(c1)O)O)/C=N\NC(=O)c1ccccc1 CHEMBL1865998 JZHNRNFHZBZDJV-UHFFFAOYSA-N 0.45 unknown
+NSC.655099 O(C(=O)NC(C(C)C)C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)O)C(C)C)C)C(C)C)C)Cc1ccccc1)C)C(C)(C)C CHEMBL1997211 MMXJFHDITMPJIO-UHFFFAOYSA-N 0.35 unknown
+NSC.693235 C1(C(C(OC1CO)n1c2c(nc1NC1CCCC1)c(ncn2)NC)O)O CHEMBL2113462 BBQDTZUQOLAMMU-SDBHATRESA-N 0.49 unknown
+NSC.694105 c1c(onc1C)c1[nH]ccc1 CHEMBL1968042 RDYWXDGLHVIVTL-UHFFFAOYSA-N 0.67 unknown
+NSC.665320 C1CC2CCN1C(C2(O)c1ccccc1)CN1CCOCC1 CHEMBL1972297 CCYXXYJAWASQPU-UHFFFAOYSA-N 0.91 unknown
+NSC.675250 c1(cc(cc(c1)CN(C)C)NC(=O)c1cc(C(=O)Nc2cc(cc(c2)CN(C)C)N(CCCl)CC)n(n1)C)N(CCCl)CC CHEMBL2008389 FLUPBKABXMFGEM-UHFFFAOYSA-N 0.21 unknown
+NSC.676571 c1(cc(ccc1)S(=O)Nc1ccccc1)Cl CHEMBL1970722 BVYRZBAICPHLJQ-UHFFFAOYSA-N 0.89 unknown
+NSC.676932 C(=O)(C(NC(=O)C)CS)NC(C(=O)NC(C(=O)NC(C(=O)N1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCCN)CCCNC(=N)N)Cc2ccccc2)CCCCN)CCC(=O)N)CC(=O)O)Cc2c[nH]c3c2cccc3)CO)Cc2c[nH]cn2)Cc2c[nH]c3c2cccc3)CO)CCC1)Cc1c[nH]c2c1cccc2)CO)CO CHEMBL3391884 VLHKASQMUXRNHW-DZJDRNJKSA-N unknown
+NSC.680669 c12c(cccc1)nc(Nc1nc(cc(n1)c1ccccc1)Cl)[nH]2 CHEMBL1991105 RTJYWYDYNMKREW-UHFFFAOYSA-N 0.55 unknown
+NSC.689415 c1ccc(c(c1)C(=O)NCC(COc1ccccc1)O)O CHEMBL1978802 DXJZBNOTDMNBFA-UHFFFAOYSA-N 0.75 unknown
+NSC.639824 C12C3C(CC(C1N2C(=O)c1ccccc1)O3)(C#N)OC(=O)C CHEMBL1975479 XUNQNYQCEGTCCM-UHFFFAOYSA-N 0.6 unknown
+NSC.642944 c12c(Cc3c2cccc3)c(C(=O)OCC)nc2c1cc(cc2)Cl CHEMBL2004636 RNWPZTFMLYNAEU-UHFFFAOYSA-N 0.5 unknown
+NSC.643522 c1cccc2c1C1(C(=N2)CCCC1)CC(=O)N(CC)CC CHEMBL2003969 SDFGIUVJNPWOFB-UHFFFAOYSA-N 0.83 unknown
+NSC.643775 c1cc(ccc1)/C=C(\N(CC)CC)/C(=O)OCC CHEMBL2006728 OGXGGCUNOIPZKY-OWBHPGMISA-N 0.57 unknown
+NSC.645603 s1cc(n2c1=NC(CC(=N2)C)(C)C)c1ccc(cc1)C CHEMBL1965118 MFNVJXIJXFLVOY-UHFFFAOYSA-N 0.77 unknown
+NSC.766434 c1(ccc(cc1)c1nc(sc1C)NC(=O)CS(=O)(=O)c1ccc(cc1)F)OC CHEMBL526981 IZBVFEBRVULVNU-UHFFFAOYSA-N 0.62 unknown
+NSC.758440 c1(C(=O)Nc2c(cc(cc2)[N+](=O)[O-])Cl)c(ccc(c1)Cl)O CHEMBL1448 RJMUSRYZPJIFPJ-UHFFFAOYSA-N 0.66 MAPK1,JAK2,SRC,FLT3,MAPK8 MAPK1,JAK2,SRC,FLT3,MAPK8 PC00167 PC00220 transferase transferase
+NSC.756396 c1(ccc(cc1)NC(=O)Nc1ccc(cc1)C(=O)N1CCN(CC1)C)N(c1ccnc(n1)Nc1ccc(CS(=O)(=O)C)cc1)C CHEMBL187494 AHDFVTJYNGXCEO-UHFFFAOYSA-N 0.24 KDR KDR unknown
+NSC.756292 c1(ccc(COc2ccc(Cc3cnc(nc3N)N)cc2OC)cc1)OC CHEMBL261849 MYQAUKPBNJWPIE-UHFFFAOYSA-N 0.66 CAMK4,CAMKK1,EPHA1,EPHA2,MERTK CAMK4,CAMKK1,EPHA1,EPHA2,MERTK PC00167,PC00166 PC00220,PC00085 transferase,cytoskeletal protein multiple
+NSC.756471 O=C(C1CC1)Nc1n[nH]c2cc(ccc12)c1ccccc1 CHEMBL405021 XMBGRSAVBPRZAS-UHFFFAOYSA-N 0.77 GSK3A,GSK3B,CDK2,CCNA2 GSK3A,GSK3B,CDK2,CCNA2 PC00167,PC00138,PC00168 PC00220,PC00095,PC00220 transferase,enzyme modulator,transferase multiple
+NSC.755092 c1(C(=O)Nc2nc3c(cc2)cc(cc3)CN2CCOCC2)c(n(c(c1)C)c1ccccc1)C unknown
+NSC.756783 O=C(c1ccccc1)NC(c1ccc(cc1)C)c1ccc2cccnc2c1O CHEMBL525338 KISDJXZVLXBGQQ-UHFFFAOYSA-N 0.55 unknown
+NSC.743444 c1cccc(c1)CN1CCN(CC1)CC(=O)N/N=C/c1cccc(c1O)CC=C CHEMBL3199475 YQNRVGJCPCNMKT-UHFFFAOYSA-N 0.41 unknown
+NSC.749148 O=C(CN1CCN(CC1)c1ccccc1)N1CCN(CC1)c1nnc(c2ccc(cc2)Cl)c(n1)c1ccc(cc1)Cl CHEMBL3343154 OXJLPYLXJMWIGV-UHFFFAOYSA-N 0.31 unknown
+NSC.772959 c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2([C@H](CC[C@@H]12)NS(=O)(=O)c1ccc(cc1)c1ccccc1)C CHEMBL1945904 IRYGUSTYEUUNJW-ZNOUKXQUSA-N 0.46 STS STS PC00121 PC00121 hydrolase hydrolase
+NSC.774702 c1(c(cn[nH]1)c1ccc(cc1)OC)c1cc2c(c(c1)OC)OCCO2 unknown
+NSC.719572 c1c(ccc(c1)/C=C/1\C(=NN(C1=O)c1ccccc1)C)O CHEMBL1971907 QBFSAJXVYXGHKA-LFIBNONCSA-N 0.86 unknown
+NSC.720208 c1ccc(c(c1)N(CC(COc1ccccc1)O)S(=O)(=O)c1ccc(cc1)C)Cl CHEMBL2001006 SLIQEEZJFALXJB-UHFFFAOYSA-N 0.58 unknown
+NSC.40341 O=C1C(=C(Cl)C(=O)c2c1cccc2)N1CCN(C2=C(Cl)C(=O)c3c(C2=O)cccc3)CC1 CHEMBL1981644 LLEAFADFRDXABW-UHFFFAOYSA-N 0.67 unknown
+NSC.83265 C(SCC(N)C(=O)O)(c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL1722808 DLMYFMLKORXJPO-UHFFFAOYSA-N 0.62 unknown
+NSC.108802 c1ccccc1S(=O)(=O)N(C)CCC(=O)O CHEMBL1329117 LFRXLESUXXFAIP-UHFFFAOYSA-N 0.83 unknown
+NSC.73291 c1cc(ncc1C(=O)N)N(C)C CHEMBL1997189 HLUIYGVTAGXCRZ-UHFFFAOYSA-N 0.68 unknown
+NSC.163062 O1[C@H]2[C@@H]3O[C@]3(C(C)C)[C@H]([C@@]34O[C@H]4C[C@@H]4[C@@]([C@]123)(CCC1=C4COC1=O)C)O CHEMBL3358858 DFBIRQPKNDILPW-QJKGDASQSA-N 0.56 unknown
+NSC.281668 C1CN2C(C(=O)C1CC2)(CO)CO CHEMBL186872 RFBVBRVVOPAAFS-UHFFFAOYSA-N 0.58 unknown
+NSC.602613 n1cccc2c1C(=O)C1C(C3C=CC1C3)C2=O CHEMBL1964505 FUMXYMLONDPFTF-UHFFFAOYSA-N 0.63 unknown
+NSC.648272 c1(c(c2c(cc1)c(ccn2)NCCCN(C)C)C)[N+](=O)[O-] CHEMBL356951 JTRVDVSWDCHNBZ-UHFFFAOYSA-N 0.5 unknown
+NSC.661162 c1(=O)n(c(=O)n(c2c1[nH]c(n2)Nc1ccccc1OC)C)C CHEMBL1978583 OOGWKEFOVSDBES-UHFFFAOYSA-N 0.74 unknown
+NSC.688217 [C@H]1(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CCC(=O)O)Cc1c2c(cccc2)[nH]c1)CCCNC(=N)N)CCC(=O)O)CC(=O)O CHEMBL1967200 PWFDNTNQXNUWMW-CSEOROSGSA-N 0.06 unknown
+NSC.690118 N(C(=O)N1CCC(CC1)c1ccccc1)(C(=O)c1occc1)c1ccccc1 CHEMBL1997095 HWTFFBNCPZGJJP-UHFFFAOYSA-N 0.65 unknown
+NSC.694884 N(C(=O)Nc1c(cccc1C)C)(CC)CCCN(C(=O)Nc1c(cccc1C)C)CC CHEMBL1982798 UTHCTHYEGLEUIM-UHFFFAOYSA-N 0.57 unknown
+NSC.665931 [nH]1c(=O)cc(c2c(cc(cc12)C)C)c1ccccc1 CHEMBL1999795 OHNWLNQFOCBDFP-UHFFFAOYSA-N 0.7 unknown
+NSC.669751 C(C(=O)NC1C(=O)NC(C(=O)NCCC(=O)NCCCC1)(C)C)(CC(=O)O)N CHEMBL1991898 FWWXDMMSYCNSEN-UHFFFAOYSA-N 0.32 unknown
+NSC.671287 c1(ccccc1)S(=O)(=O)N(c1ccc(cc1)OC)C CHEMBL1968681 KJSQPVRSXVERSV-UHFFFAOYSA-N 0.86 unknown
+NSC.671289 c1(ccccc1)S(=O)(=O)N(c1ccc(cc1)C)C CHEMBL1971332 NACTVLATIFTYCO-UHFFFAOYSA-N 0.85 unknown
+NSC.608001 c12C(CCC(c1ccc(c2)C(=O)Nc1ccc(cc1)C(=O)O)(C)C)(C)C CHEMBL69367 SZWKGOZKRMMLAJ-UHFFFAOYSA-N 0.82 RARA,RARB,RARG RARA,RARB,RARG PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+NSC.617192 c1(c(cccc1)Br)NC(=O)C(C)(C)C CHEMBL1998792 KVXJJCVTWLZHOX-UHFFFAOYSA-N 0.82 unknown
+NSC.626939 c1c(ccc(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)NCC(=O)O)OC CHEMBL1988966 PMAQPUYCCGEXKQ-UHFFFAOYSA-N 0.68 unknown
+NSC.714898 C(=N)(N)NCCCC(C(=O)NC(CCC(=O)N)C(=O)NC(C(CC)C)C(=O)NC(CCCCN)C(=O)NC(C(CC)C)C(=O)NC(Cc1c2c(cccc2)[nH]c1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(Cc1c2c(cccc2)[nH]c1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O)N CHEMBL3391920 FEGITFIQOXIBEC-GEXCZWJZSA-N unknown
+NSC.750977 c1(ccc2c(c1)sc(n2)NC(=O)c1ccc(cc1)F)OC(F)(F)F CHEMBL2235007 SYYVIIHWBKHMNE-UHFFFAOYSA-N 0.7 unknown
+NSC.736160 Fc1ccc(cc1Cl)c1nnc2n1N=C(c1ccc(cc1)OC)CS2 unknown
+NSC.759570 c1(n(c2c(n1)cccc2)Cc1ccc(F)cc1)NC1CCN(CC1)CCc1ccc(cc1)OC CHEMBL296419 GXDALQBWZGODGZ-UHFFFAOYSA-N 0.39 HRH1,KCNH2,SSTR5,HRH4,SSTR2 HRH1,KCNH2,SSTR5,HRH4,SSTR2 PC00021 PC00197 receptor receptor
+NSC.766775 c1(ccc(c(c1)c1csc(n1)Nc1ccc(c(c1)C)C)C)C CHEMBL1198347 APCPGRSHWZYJEA-UHFFFAOYSA-N 0.66 unknown
+NSC.756454 c1(ccc2cc(ccc2c1)c1c(nc(c2ccc(cc2)S(=O)C)n1C)c1ccncc1)OC unknown
+NSC.697926 n1c2n(cc(n1)c1ccccc1)nc(c2C)c1ccccc1 CHEMBL1990830 ZMBKOKDWGCGKPJ-UHFFFAOYSA-N 0.56 unknown
+NSC.700701 c1ccc(c(c1)/C=N/c1ccc(cc1)C(=O)c1ccc(cc1)/N=C/c1c(cccc1)O)O CHEMBL1995151 FORBLOQNRWCGFE-POAOKBCDSA-N 0.3 unknown
+NSC.700893 c12c(cc3O[C@H]4OC=C[C@]4(c3c1O)O)oc1c(c2=O)c(ccc1CCC(O)(C)C)O CHEMBL1966436 VXTQFTUOAJRUDO-IFMALSPDSA-N 0.48 unknown
+NSC.17777 n1ccccc1NCC(c1ccccc1)O CHEMBL1697767 ZEAJXCPGHPJVNP-UHFFFAOYSA-N 0.82 GSR GSR PC00198,PC00092,PC00175 PC00176,PC00176,PC00176 oxidoreductase,oxidoreductase,oxidoreductase multiple
+NSC.18430 N1(CCOCC1)CCCOc1c(cc(cc1C(C)(C)C)C)C(C)(C)C CHEMBL1370726 DPITWIYSULDYSE-UHFFFAOYSA-N 0.72 unknown
+NSC.46213 c1(ccc(cc1NC(=O)Nc1ccc(cc1)OCC)C(C)C)C CHEMBL1491280 ZYDWOONFLRQTIK-UHFFFAOYSA-N 0.8 unknown
+NSC.30930 c1(cc2c(ccc(c2)OCc2ccccc2)[nH]1)C(=O)O CHEMBL24850 MVCLSAMNMAWXFQ-UHFFFAOYSA-N 0.76 SRD5A2,SRD5A1 SRD5A2,SRD5A1 PC00092 PC00176 oxidoreductase oxidoreductase
+NSC.624780 c1(cccc2c1C(=O)C(CC2)CCC(=O)O)O CHEMBL1979207 DSGYEDWJTLMBRN-UHFFFAOYSA-N 0.84 unknown
+NSC.13156 c1ccc2c(c1)nc(c(n2)C)NS(=O)(=O)c1ccc(cc1)N CHEMBL1420097 FSJDVWOGYWNVEU-UHFFFAOYSA-N 0.72 unknown
+NSC.631733 c1cccc2c1nc(cn2)C(=O)NCCCN1CCN(CCCNC(=O)c2nc3c(nc2)cccc3)CC1 CHEMBL1990035 SYQWLYWZRUUPLB-UHFFFAOYSA-N 0.31 unknown
+NSC.636790 c1ccc(c(c1)O)/C=C/C(=O)c1c(cc(cc1)O)O CHEMBL1976915 MACMAADVRVVHBD-YVMONPNESA-N 0.58 unknown
+NSC.639395 c1cccc2c1C(C(=O)OC)(O)C1C(=N2)N(CC1)C CHEMBL1985762 WESWVYGRSHTJGF-UHFFFAOYSA-N 0.77 unknown
+NSC.641082 c1ccccc1CNCCCCC(N)C(=O)O CHEMBL1977283 QHFWIZMMKPGTRI-UHFFFAOYSA-N 0.6 unknown
+NSC.645172 O(c1ccc(cc1)C(=O)c1ccccc1)CCOc1ccc(cc1)Nc1ccccc1 CHEMBL1969182 GOQMAVNCFPLIOZ-UHFFFAOYSA-N 0.27 unknown
+NSC.23766 c1c(nc2c(c1N)cc(cc2)Nc1cc(nc(n1)NC(CCCN(CC)CC)C)C)C CHEMBL257119 DEFBCZWQLILOJF-UHFFFAOYSA-N 0.43 unknown
+NSC.29611 n1c(c2[nH]cnc2nc1N)Nc1ccccc1 CHEMBL1994340 AWRCGEJILTVONY-UHFFFAOYSA-N 0.62 unknown
+NSC.95397 O=C1C(=C(SCCO)C(=O)c2c1cccc2)SCCO CHEMBL429095 MAASHDQFQDDECQ-UHFFFAOYSA-N 0.83 TDP2,CDC25B,CDC25A,ATG4B,PLA2G1B TDP2,CDC25B,CDC25A,ATG4B,PLA2G1B PC00195,PC00081,PC00186 PC00181,PC00121,PC00121 phosphatase,hydrolase,hydrolase multiple
+NSC.99078 N1C(=O)/C(=C/c2ccc(cc2)OC)/CC1 CHEMBL1997419 PBERPURCNYNNSA-CSKARUKUSA-N 0.74 unknown
+NSC.656098 C1CCCC(C1)COc1ccc(cc1)OC(C)C(=O)NCc1ccco1 CHEMBL2000359 MJENVWGJGBTLEC-UHFFFAOYSA-N 0.76 unknown
+NSC.656158 O1COc2c1cc1c(c2)[nH]c(cc1=O)c1ccccc1F CHEMBL280099 ZMYDAPJHGNEFGQ-UHFFFAOYSA-N 0.75 unknown
+NSC.657273 c1c2c(cc3c1c(=O)cc([nH]3)c1ccncc1)OCO2 CHEMBL1978876 DLYSJTLASFOZBV-UHFFFAOYSA-N 0.73 unknown
+NSC.668057 C(=O)(NC(Cc1ccccc1)NC(=O)OC)C CHEMBL1973288 FGCIOYAJNGEVDF-UHFFFAOYSA-N 0.77 unknown
+NSC.668292 n1c(c2[nH]c(=O)n(c2nc1)c1ccccc1)N unknown
+NSC.670086 c1csc(c1)C(=O)NC(CO)(C)C CHEMBL1992205 HZZPXTGUJSITKM-UHFFFAOYSA-N 0.77 unknown
+NSC.674272 c1cc2c(cc1)nc1n2cc(c2ccc(cc2)Cl)nc1C CHEMBL1998480 DXWQHDWBGAZUQA-UHFFFAOYSA-N 0.52 unknown
+NSC.122300 c1ccc2c(c1)c1c([nH]2)CCN(C1)C CHEMBL1984135 FYHWPFXPFFPQRT-UHFFFAOYSA-N 0.67 unknown
+NSC.690149 s1c(ncc1Sc1ccccc1C(=O)O)NC(=O)C CHEMBL1969599 XHKVAKSCPSYRGB-UHFFFAOYSA-N 0.91 unknown
+NSC.692651 c12c(nc3c(c1C(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)C)cccc3)cccc2 CHEMBL1977690 GUVNXFAPTYIDAJ-UHFFFAOYSA-N 0.49 unknown
+NSC.693538 [C@H]12[C@@](C(=O)[C@H](CC1)C)([C@H](C[C@H]2C)C=C(C)C)C(=O)C(=C)C CHEMBL1982331 PWDIOLQNQGTASX-SPCJURDBSA-N 0.44 unknown
+NSC.105823 c1(c(n(cn1)C1C(C(C(O1)CO)O)O)N)C(=O)N CHEMBL2311202 RTRQQBHATOEIAF-ZUAPJGPHSA-N 0.39 unknown
+NSC.326408 O(c1cc(OC)c2c(O[C@]3([C@@H]([C@@H](C(=O)N(C)C)[C@H]([C@@]23O)O)c2ccccc2)c2ccc(OC)cc2)c1)C CHEMBL601614 DAPAQENNNINUPW-HXFOZRBCSA-N 0.53 unknown
+NSC.694675 C(=O)(N(c1ccccc1I)C)C1=CCCCCC1 CHEMBL1973232 QPSSPXPNRGPWHG-UHFFFAOYSA-N 0.73 unknown
+NSC.697234 c1ccc2c(c1)C(CN2S(=O)(=O)c1ccc(cc1)C)CCN CHEMBL1978043 ZAZWTDAKZGOQBY-UHFFFAOYSA-N 0.94 unknown
+NSC.704584 c1ccc2c(c1)c1c(C(N3[C@@H](C1)C(=O)NC(C3=O)CCC(=O)OC(C)(C)C)CC(C)C)[nH]2 CHEMBL3746458 BCZFDPQIRPGIJS-UFYCRDLUSA-N 0.7 unknown
+NSC.708806 C1CN(CCN2CCN1CCN(CC2)Cc1ccccc1)Cc1ccccc1 CHEMBL1996408 UCEDWWORPBBYIP-UHFFFAOYSA-N 0.81 unknown
+NSC.339555 OC12C(OC(=O)/C=C/C=C/CCC)/C(=C/C(=O)OC)/CC(O1)CC(C(C)O)OC(=O)CC(O)CC1OC(CC3OC(/C=C/C2(C)C)C/C(=C\C(=O)OC)/C3)(O)C(C)(C)C(C1)OC(=O)C CHEMBL1891118 MJQUEDHRCUIRLF-DECOFNLXSA-N 0.08 unknown
+NSC.32982 c1(c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c1ccc(c(c1)OC)O)O)OC CHEMBL3187799 VFLDPWHFBUODDF-UHFFFAOYSA-N 0.55 HTR4,PTGES,MMP13,ALPI,ALPPL2 HTR4,PTGES,MMP13,ALPI,ALPPL2 PC00021,PC00181,PC00153 PC00197,PC00121,PC00181 receptor,hydrolase,phosphatase multiple
+NSC.36369 [n+]1(cc2ccccc2cc1)CCCC[n+]1cc2ccccc2cc1 CHEMBL1739337 SUWXUVKWDAKFPK-UHFFFAOYSA-N 0.39 BCHE,ACHE BCHE,ACHE PC00143,PC00203 PC00121,PC00121 hydrolase,hydrolase multiple
+NSC.373989 n1(c(=O)nc2c(c1=O)c(c1c(n2C)cccc1)NCCCN(C)C)C CHEMBL1358065 LNRUPMPQQGPSQT-UHFFFAOYSA-N 0.56 unknown
+NSC.656576 c1ccc2c(c1)c1c3n2[C@@H]2C[C@@H]([C@@H]([C@](n4c3c(c3c1C(=O)NC3)c1c4cccc1)(O2)C)OC)N(C(=O)c1ccccc1)C CHEMBL608533 BMGQWWVMWDBQGC-IIFHNQTCSA-N 0.29 TSSK1B,CAMK4,HCK,IRAK3,NEK6 TSSK1B,CAMK4,HCK,IRAK3,NEK6 PC00167,PC00193,PC00166 PC00220,PC00220,PC00085 transferase,transferase,cytoskeletal protein multiple
+NSC.734529 O=C(C1CC[C@@H](CC1)CNS(=O)(=O)c1ccccc1)Nc1ccc(c(c1)OC)OC unknown
+NSC.766678 C(CNCC(Cn1c2ccccc2c2ccccc12)O)C(C)C CHEMBL1197737 RILRKUIAPLEMSF-UHFFFAOYSA-N 0.65 unknown
+NSC.157035 [C@H]12[C@@H](CC/C(=C\CC[C@@]3([C@@H]1O3)C)/C)C(=C)C(=O)O2 CHEMBL3322516 KTEXNACQROZXEV-PEQUNRPBSA-N 0.29 unknown
+NSC.751549 C1[C@H](C=C2[C@H]([C@H]1OC(=O)C(C)(C)CC)[C@H]([C@H](C=C2)C)CCC(C[C@H](CC(=O)[O-])O)O)C unknown
+NSC.755808 O=C(c1ccc(c(c1)OC)C)Nc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(cc(c1)OC)OC CHEMBL3349370 HJSSPYJVWLTYHG-UHFFFAOYSA-N 0.18 unknown
+NSC.756162 C(n1c(nc2cnc(Oc3cccc(c3)NC(=O)c3ccc(cc3)OCCN3CCOCC3)cc12)c1nonc1N)C CHEMBL220241 YOVNFNXUCOWYSG-UHFFFAOYSA-N 0.25 ROCK1,RPS6KA1,AKT1,AKT2,ROCK2 ROCK1,RPS6KA1,AKT1,AKT2,ROCK2 PC00050,PC00167,PC00219,PC00061 PC00060,PC00220,PC00219,PC00060 calcium-binding protein,transferase,transfer/carrier protein,calcium-binding protein multiple
+NSC.405961 N1c2ccccc2/C(=C/c2ccccc2)/C1=O CHEMBL1974407 SXJAAQOVTDUZPS-RAXLEYEMSA-N 0.74 unknown
+NSC.408493 c1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)C(=O)O)O CHEMBL1981781 CPZWBWPALJLUBJ-UHFFFAOYSA-N 0.72 unknown
+NSC.740118 O=C1c2ccccc2C(=O)N1c1ccc(cc1)S(=O)(=O)Nc1ncccn1 CHEMBL485711 DQWCAOGIBFXAJY-UHFFFAOYSA-N 0.69 unknown
+NSC.742857 O1C(C2C(OC(O2)(C)C)C1C(CN1CCCCC1)O)OCC(C1OC2C(C1OCCCCCCCCCCCC)OC(O2)(C)C)NC(=O)Nc1ccccc1 unknown
+NSC.743735 Brc1cc2OCOc2cc1[C@H]1C2CC=CC2c2cc(ccc2N1)C(=O)C CHEMBL1434839 VHSVKVWHYFBIFJ-UHFFFAOYSA-N 0.54 unknown
+NSC.744338 [C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC)C=O)CC(C)C)(CC(C)C)NC(=O)OCc1ccccc1 unknown
+NSC.744912 c1ccc2c(c1)cc(C1=N/C(=C\c3c(cc(C)[nH]3)C)/C(=C1)OC)[nH]2 CHEMBL2138448 RFTSSZJZXOSICM-UHFFFAOYSA-N 0.73 unknown
+NSC.41806 n1c2ccccc2ncc1NS(=O)(=O)c1ccc(cc1)NC(=O)C CHEMBL225266 HQOJTUJGZNGEJL-UHFFFAOYSA-N 0.76 ATIC ATIC PC00121,PC00155 PC00121,PC00220 hydrolase,transferase multiple
+NSC.778814 C=CCn1c(nc2cc(ccc12)Nc1nc(nc2c1nc[nH]2)N1CCCC1)C unknown
+NSC.694870 [C@H](c1ccccc1)(C)NC(=O)N[C@@H](COC(C)(C)C)C(=O)OC CHEMBL2000539 QWKUMJVEXZYAAL-OCCSQVGLSA-N 0.79 unknown
+NSC.717694 [C@@H]1([C@](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](/C=C/C(=O)O[C@H]2[C@H]([C@@H](CC[C@@H](/C=C/C=C/C[C@@H]1C)CC)O[C@]1([C@@H]2C)CC[C@H]([C@H](O1)CC(C)O)C)C)C)O)C)C)O)C)(C)O)O CHEMBL2007230 MNULEGDCPYONBU-QECWTJOCSA-N 0.22 unknown
+NSC.718725 c1cc(cc(c1OC)/C=C\c1ccc(c(c1)C(=O)OC)OC)OC CHEMBL296877 OMGCUEKECQBFBC-ALCCZGGFSA-N 0.6 unknown
+NSC.727223 C1CN([C@@H](C1)C(=O)O)C(=O)[C@H](CS[As](C)C)C unknown
+NSC.114783 c1ccccc1C(=O)NCC(c1ccc(cc1)OC)O CHEMBL1985788 NICURWGAEFHESQ-UHFFFAOYSA-N 0.88 unknown
+NSC.308606 O=C1[C@H](C[C@H]2[C@@]3(C(=O)C[C@@]4([C@@H]([C@@](C)(O)C(=O)/C=C/C(O)(C)C)[C@@H](C[C@]4([C@@H]3CC=C2C1(C)C)C)O)C)C)O CHEMBL493646 SRPHMISUTWFFKJ-QJNWWGCFSA-N 0.33 unknown
+NSC.319972 [Pt+2]12([O-][Pt+2]3([O-][Pt+2]4([O-]1)NC1C(N4)CCCC1)NC1C(N3)CCCC1)NC1C(N2)CCCC1 unknown
+NSC.683664 C1(=C2C(=O)C(=CC1=O)NC(=O)/C(=C/C=C\[C@H]([C@@H](/C(=C/[C@H]([C@H]([C@@H](C[C@@H](C2)C)OC)OC(=O)CCN(C)C)C)/C)OC(=O)N)OC)/C)NCC=C CHEMBL2007936 MDNLBBFRTQRGJV-RBRQQGSXSA-N 0.18 unknown
+NSC.713200 C1(=C[C@]2([C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)[C@H]2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OC)C)C)C)C#N CHEMBL1984993 WPTTVJLTNAWYAO-UHFFFAOYSA-N 0.39 unknown
+NSC.63998 n1c2ccccc2c(c(c1)C(=O)/C=C/c1ccccc1)O CHEMBL1865930 DCVGTFPDLUPFRQ-UHFFFAOYSA-N 0.58 unknown
+NSC.766527 c1(ccccc1NC(=O)c1ccc(Oc2cccc(c2)C(=O)Nc2ccccc2O)cc1)O CHEMBL261095 ARMUMDQSBHKWPS-UHFFFAOYSA-N 0.3 unknown
+NSC.766743 C(c1ccccc1)Nc1nc(nc2ccccc12)Nc1ccccc1 CHEMBL597248 TZQBMINEPXWUBX-UHFFFAOYSA-N 0.54 unknown
+NSC.766118 C(=O)(/C(=C(/C)\O)/C#N)Nc1ccc(cc1)C(F)(F)F CHEMBL2062101 UTNUDOFZCWSZMS-UHFFFAOYSA-N 0.49 unknown
+NSC.762795 c1ccc2c(c1)cc(c(c2)OCCNC(=O)c1c(cc2c(c1)cccc2)OCCCN)C(=O)Nc1ccc(cc1O)Cl CHEMBL3582491 AZHZVCGYOUJGQE-UHFFFAOYSA-N 0.11 unknown
+NSC.766241 C\1(=C/c2ccc(cc2)Cl)/CN(C/C(=C/c2ccc(cc2)Cl)/C1=O)C(=O)OCC unknown
+NSC.756452 C(c1ccc(cc1)c1nc(c(c2ccc3OCOc3c2)[nH]1)c1ccccn1)O CHEMBL267228 OXDOLEPGFYPERU-UHFFFAOYSA-N 0.57 TGFBR1 TGFBR1 PC00205,PC00035 PC00220,PC00197 transferase,receptor multiple
+NSC.756172 c1(cc2ncn(c3cc(OCc4ccccc4S(=O)(=O)C)c(s3)C#N)c2cc1OC)OC CHEMBL373751 LDTAHRLHGHFHKP-UHFFFAOYSA-N 0.4 IKBKE,IKBKB,PLK1,CHUK,TBK1 IKBKE,IKBKB,PLK1,CHUK,TBK1 PC00167 PC00220 transferase transferase
+NSC.74859 c1(c(ccc(c1)NC(=O)COS(=O)(=O)c1ccc(cc1)C)C(=O)O)O CHEMBL477936 HWNUSGNZBAISFM-UHFFFAOYSA-N 0.66 STAT3,STAT1,CTDSP1 STAT3,STAT1,CTDSP1 PC00218,PC00171 PC00218,PC00171 transcription factor,nucleic acid binding multiple
+NSC.755643 c1(ccc(cc1)CCCCCCCC)CCC(CO)(CO)N CHEMBL1198765 WGZUNRNJZJIWIR-UHFFFAOYSA-N 0.33 unknown
+NSC.745943 C1[C@@H](C(C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)C1[C@@]([C@@H](C2)O)(C[C@@H](C(C1)(C)C)OC(=O)/C(=C/CC[C@@](C=C)(OC1C(C(C(OC(=O)/C(=C/CCC(C=C)(C)O)/CO)C(O1)C)O)O)C)/CO)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)C)(C)C)OC1C(C(C(C(O1)COC1C(C(C(C(O1)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)NC(=O)C CHEMBL507497 AAGNHEFESXZZGI-BEFIZLBESA-N unknown
+NSC.364372 C(=C\C(=C\C(C/C=C/C(=C/C(C(=O)C(C(C(C/C(=C/C(=O)O)/C)C)O)C)C)/C)C)\CC)/C1C(C)C=CC(=O)O1 CHEMBL3348955 YACHGFWEQXFSBS-GATJCGDRSA-N 0.13 unknown
+NSC.373980 c1cc2ccc3c(c2cc1)c(c(o3)[N+](=O)[O-])C CHEMBL6980 CVUUOLKFENQCEZ-UHFFFAOYSA-N 0.47 HNF4A HNF4A PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+NSC.98332 C(C)(C)C(O)(C(C)C)C(C)C CHEMBL1449045 IFXNWIUSZUHIDG-UHFFFAOYSA-N 0.67 unknown
+NSC.521778 C(N(O)C=O)C(=O)[O-] unknown
+NSC.608002 C(=C\C(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)/c1ccc(cc1)C(=O)O CHEMBL285480 FOUVTBKPJRMLPE-FMIVXFBMSA-N 0.54 unknown
+NSC.26933 c1ccc(cc1)C(=O)C(c1ccccc1)Nc1ccc(cc1)C CHEMBL1876481 OKDKHOBYMXHNMN-UHFFFAOYSA-N 0.67 unknown
+NSC.628499 c1(ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)C(=O)O CHEMBL1970579 JVESSQOPBQIZIV-UHFFFAOYSA-N 0.31 unknown
+NSC.629416 c1cccc2c1c1C[C@@H](C(=O)OC)N[C@H](c1[nH]2)c1ccccc1 CHEMBL3404035 PKHHJECXXHOADW-DLBZAZTESA-N 0.72 unknown
+NSC.29466 Clc1cc(ccc1)NC(=O)OC(C)C CHEMBL104560 CWJSHJJYOPWUGX-UHFFFAOYSA-N 0.82 unknown
+NSC.31698 c1cc2c(cc1)c(c(c1c2cccc1)NC(=O)C)OC CHEMBL1404630 WRKYPBXLNCCOCV-UHFFFAOYSA-N 0.71 unknown
+NSC.637417 C1CCc2c(C1)cc1c(c2C(=O)O)[nH]c2c(c1=O)cccc2 CHEMBL1997738 BWGVLBFEXFBNOO-UHFFFAOYSA-N 0.68 unknown
+NSC.650368 c1ccc2c(c1)c1c(n2CC)c2c(cc1c1ccccc1)c(=O)n(c2=O)c1ccccc1 CHEMBL1982873 MGJSOCZBAPNURK-UHFFFAOYSA-N 0.32 unknown
+NSC.654737 c1ccc(c(c1Cl)Nc1ccccc1C(=O)NCCCN(CC)CC)Cl CHEMBL2010444 NWBSJADQXNHKRF-UHFFFAOYSA-N 0.57 unknown
+NSC.48300 C(c1ccc(cc1)[As](=O)(O)O)c1ccc(cc1)[As](=O)(O)O CHEMBL1091971 LONYFCOVHHQLGM-UHFFFAOYSA-N unknown
+NSC.658834 c1c(cc2c(c1)nc1c(n2)C(=O)c2c1cccc2)N CHEMBL1976012 DLFOCGCKKMRJQI-UHFFFAOYSA-N 0.48 unknown
+NSC.151060 [n+]1(ccc(cc1)C(=O)N)CCCCCCCCCCCCCC CHEMBL1620914 VRBVMFOHQXSDDI-UHFFFAOYSA-O 0.31 EIF4G1,NCF1,CASP9,APAF1,UBE2N EIF4G1,NCF1,CASP9,APAF1,UBE2N PC00191,PC00081,PC00224 PC00171,PC00121,PC00095 nucleic acid binding,hydrolase,enzyme modulator multiple
+NSC.53347 [N+](c1ncnc2n(cnc12)C1OCCC1)(C)(C)C CHEMBL2009592 KEESNWGHTQPUTB-UHFFFAOYSA-N 0.75 unknown
+NSC.59791 n1c(sc(c1c1ccccc1)c1ccccc1)C CHEMBL1973954 ZFYWCVZNRMSXBT-UHFFFAOYSA-N 0.64 unknown
+NSC.687320 c1(cccc(c1)[N+](=O)[O-])c1sc(cc1)C=O CHEMBL2002179 FWBJYBHOUJJDEN-UHFFFAOYSA-N 0.46 unknown
+NSC.688719 n1c(nc(c(c1Nc1ccccc1OC)N=O)N)N CHEMBL1984545 BHYJVVONQVFGIR-UHFFFAOYSA-N 0.71 unknown
+NSC.50690 c1ccc2c(c1)cc(c(c2)O)C(=O)Nc1ccc(cc1)OCC CHEMBL1388703 FYJKEJZGNQVNLC-UHFFFAOYSA-N 0.76 APOBEC3G APOBEC3G PC00088,PC00171 PC00121,PC00171 hydrolase,nucleic acid binding multiple
+NSC.288010 O(c1ccc2c(c1)CCc1c2n(c2ccc(Cl)cc2)nc1C(=O)NCCN(CC)CC)C CHEMBL1731419 RQDLEWXZDCLCRS-UHFFFAOYSA-N 0.55 unknown
+NSC.120025 c1ccccc1C(=O)NC(C)(C(=O)O)C(=O)O CHEMBL1557466 GOQMHPSLQDHOIT-UHFFFAOYSA-N 0.66 unknown
+NSC.122131 n1c2c(ccc(c2ccc1)C=O)O CHEMBL1487639 LIADJWREMDHKHQ-UHFFFAOYSA-N 0.67 unknown
+NSC.646275 c12c(ccc3c1c1c([nH]3)c(c3ccccc3)ncc1)nc([nH]2)C(F)(F)F CHEMBL1970027 ZWLDDIQDXGULCE-UHFFFAOYSA-N 0.43 unknown
+NSC.650562 c12c([nH]cc1)ccc(c2)/C=C(\C#N)/C(=O)NCCCCNC(=O)/C(=C/c1ccc2c(c1)cc[nH]2)/C#N CHEMBL1993596 JXPXWTUBJJVAJX-DFEHQXHXSA-N 0.16 unknown
+NSC.245053 c1ccc(cc1)C(C)(C)CCC(c1ccccc1)(C)C CHEMBL1741454 LVJSKCGXEVPUCH-UHFFFAOYSA-N 0.65 unknown
+NSC.652287 s1c(ccc1c1oc(cc1)c1sc(cc1)CO)CO CHEMBL1555354 KZENBFUSKMWCJF-UHFFFAOYSA-N 0.77 unknown
+NSC.661248 c1cc2c(cc1)c(c[nH]2)CCN1c2ccccc2CC1 CHEMBL2005769 JFNPAIFYPYOSES-UHFFFAOYSA-N 0.76 unknown
+NSC.256420 [nH]1c2ccc(cc2nc1NC(=O)OC)CCCC CHEMBL528271 YRWLZFXJFBZBEY-UHFFFAOYSA-N 0.87 unknown
+NSC.677411 c1cc(ccc1C(F)(F)F)NC(=O)c1c(onc1)C CHEMBL960 VHOGYURTWQBHIL-UHFFFAOYSA-N 0.91 DHODH,ABCB11,PADI4 DHODH,ABCB11,PADI4 PC00081,PC00198,PC00092,PC00203 PC00176,PC00176,PC00121,PC00121 oxidoreductase,oxidoreductase,hydrolase,hydrolase multiple
+NSC.682236 c12c(cccc1CNCCCCCCNC(=O)Nc1c3c(ccc1)cccc3)cccc2 CHEMBL2002135 KGSYZKSKBBQYHF-UHFFFAOYSA-N 0.26 unknown
+NSC.682883 c1cccc2c1ccc1n2c(cc(=O)n1)N1CCOCC1 CHEMBL2002017 ABBGHLMMVNLPFK-UHFFFAOYSA-N 0.64 unknown
+NSC.683633 c1ccc2c(c1)cc(cc2)c1nc2c(c(n1)NCCN(C)C)nc[nH]2 CHEMBL2009873 OKCZZJYUBYECKJ-UHFFFAOYSA-N 0.59 unknown
+NSC.299587 c1(ccc(cc1NC=O)C(O)CNC(C)Cc1ccc(cc1)OC)O CHEMBL1433762 BPZSYCZIITTYBL-ORAYPTAESA-N 0.41 unknown
+NSC.684576 c1c(cc(c(c1O)C(=O)CC(=O)CCCCCCCCC)O)O CHEMBL1965844 VWQIMTPOWSXEQL-UHFFFAOYSA-N 0.32 unknown
+NSC.693042 c1ccc2c(c1)ccn1c2nc2c1ccc(c2)NC(=O)C CHEMBL1994706 QWXPJFYLVPIYDS-UHFFFAOYSA-N 0.58 unknown
+NSC.698615 n1c(n(nc1c1ccc(cc1)OC)c1ccccc1)c1ccc(cc1)OC CHEMBL1986957 KFGLAEHVEFYEOK-UHFFFAOYSA-N 0.52 unknown
+NSC.705956 c12O[C@@]3([C@](c1c(cc(c2)OC)OC)([C@@H]([C@@H]([C@H]3c1ccccc1)C(=O)N)O)O)c1ccc(cc1)OC CHEMBL583207 RMNPQEWLGQURNX-PXIJUOARSA-N 0.5 unknown
+NSC.708946 n1c(c(sc1NC(=O)C)S(=O)(=O)NC(=O)N1c2c(CCc3c1cccc3)cccc2)C CHEMBL1993305 KNKOOUJHJGHGGO-UHFFFAOYSA-N 0.62 unknown
+NSC.336278 n1(c(cc(cc1=O)C)C1CCCCC1)O CHEMBL1413 SCKYRAXSEDYPSA-UHFFFAOYSA-N 0.72 IDH1,SLC47A1,HIF1A IDH1,SLC47A1,HIF1A PC00055,PC00171,PC00227 PC00171,PC00227,PC00218 nucleic acid binding,transporter,transcription factor multiple
+NSC.343513 Fc1ccc(cc1)C(C1CCN(CC1)CCCC(=O)c1ccc(cc1)F)O CHEMBL188237 ICAYNKLSQSKOJZ-UHFFFAOYSA-N 0.73 unknown
+NSC.714028 c12c(C[C@H]([C@H](O1)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)OC)O)c(cc(c2)O)O CHEMBL1093050 NPUWDJQZPQKPAA-TZIWHRDSSA-N 0.22 unknown
+NSC.723913 c1c(ccc(c1)C)C(=O)/C=C/N1CCN(CC1)c1cccc(c1)C(F)(F)F CHEMBL1993733 CGRIBUPTAJPNPA-MDZDMXLPSA-N 0.58 unknown
+NSC.734950 [C@@]12(C(=C3[C@@H](CC2)[C@H]2[C@H](C3)[C@@]3(C(=CC2)C[C@H](CC3)O)C)C)[C@@H]([C@H]2[C@H](O1)C[C@@H](CN2)C)C CHEMBL2132004 QASFUMOKHFSJGL-UHFFFAOYSA-N 0.55 unknown
+NSC.757299 N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN1CCN(CC1)C CHEMBL728 WIKYUJGCLQQFNW-UHFFFAOYSA-N 0.78 DRD2,DRD3,DRD4,HTR2C,HRH1 DRD2,DRD3,DRD4,HTR2C,HRH1 PC00021 PC00197 receptor receptor
+NSC.79139 c1(ccc(cc1)/C=C/c1ccc2c(c1)cccn2)N CHEMBL1875040 RQJHZUPUOIVGNP-ONEGZZNKSA-N 0.55 unknown
+NSC.742350 C(=N)(N)NCCCC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)O)N unknown
+NSC.750679 F CHEMBL1232767 KRHYYFGTRYWZRS-UHFFFAOYSA-N 0.35 unknown
+NSC.772548 n1c(cc(C)[nH]1)Nc1c2c(cccc2)nc(n1)C(=O)Nc1ccccc1 unknown
+NSC.84033 O=CC1=C[C@]2(CC[C@H]3[C@H]([C@@H]2C1)CC[C@@H]1[C@@]3(CC[C@@H](C1)OC(=O)C)C)C unknown
+NSC.87868 c1ccccc1CCN=C=S CHEMBL151649 IZJDOKYDEWTZSO-UHFFFAOYSA-N 0.49 CYP2A6,CYP2A13,CYP2E1,TRPA1,TRPV1 CYP2A6,CYP2A13,CYP2E1,TRPA1,TRPV1 PC00133 PC00227 transporter transporter
+NSC.204232 c1cc(cc(c1)NC(=O)c1cccc(c1)C(=O)Nc1cc(ccc1)[N+](=O)[O-])[N+](=O)[O-] CHEMBL1405763 XNLJYGLAIAFHNG-UHFFFAOYSA-N 0.47 NCF1 NCF1 unknown
+NSC.524045 [nH]1cc(nc1)CC(C(=O)O)NC(=O)CCN CHEMBL18545 CQOVPNPJLQNMDC-UHFFFAOYSA-N 0.49 unknown
+NSC.767402 C(=C\1/SC(=NC1=O)NCc1cccs1)(\c1ccc2ncccc2c1)/C unknown
+NSC.767401 O=C1NC(=O)/C(=C/c2ccc3ncccc3c2)/S1 unknown
+NSC.3061 n1c(c(c(nc1N)CC)c1ccc(Cl)cc1)N CHEMBL36 WKSAUQYGYAYLPV-UHFFFAOYSA-N 0.86 DHFR,CYP2C9,ACP1,PTPN22 DHFR,CYP2C9,ACP1,PTPN22 PC00198 PC00176 oxidoreductase oxidoreductase
+NSC.618228 C1CCCC(N1S(=O)(=O)c1ccc(C)cc1)CCO CHEMBL1996726 PSFIACOPJOGEJX-UHFFFAOYSA-N 0.92 unknown
+NSC.5053 n1([n+](nc(n1)c1ccccc1)c1ccccc1)c1ccccc1 CHEMBL1185234 LNOBZXNCABUBKK-UHFFFAOYSA-N 0.54 unknown
+NSC.266535 O=C1c2c(C3=C[C@@H]([C@H]([C@H]([C@@H]3N1)O)O)O)cc1c(c2O)OCO1 CHEMBL367376 LZAZURSABQIKGB-UHFFFAOYSA-N 0.4 unknown
+NSC.624360 C1CC(=O)C[C@@H]2[C@]1([C@@H](Br)C(CC2)O)C CHEMBL2374615 PRBNEHNGQDWVRV-PXIYARARSA-N 0.68 unknown
+NSC.629151 CCCCC(C(C(CC(CC(CCCCC(CC(C(C)N)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)OC(=O)CC(C(=O)O)CC(=O)O)C CHEMBL2311072 UVBUBMSSQKOIBE-CPRNOWDYSA-N 0.04 unknown
+NSC.631822 C1CC(=O)CC(C(=O)CCC(=O)Nc2ccc(c(c2)C)C)C1=O CHEMBL1964456 LQXRUCLQFCCPQP-UHFFFAOYSA-N 0.85 unknown
+NSC.710526 c1(c(sc(n1)Nc1ccc(cc1)OC)C(=O)c1ccc(cc1)Cl)N CHEMBL557706 JHLAWDPVIJAQDB-UHFFFAOYSA-N 0.66 unknown
+NSC.716035 c12c(cccc2)[nH]c(=S)n(c1=O)c1ccc(cc1)/N=N/c1c2c(ccc1)cc(cc2)O CHEMBL1987746 WUSCGUWAUJHDIH-CYYJNZCTSA-N 0.26 unknown
+NSC.720239 c1(ccc2c(c1)nc([nH]2)NC(=O)OC)NC(=O)c1cccs1 CHEMBL1980810 JCTLTGIHDXFGFP-UHFFFAOYSA-N 0.69 unknown
+NSC.84094 n1ccccc1NC(c1c(c2ncccc2cc1)O)c1ccccc1 CHEMBL1688558 WHPVVFZPXKODBB-UHFFFAOYSA-N 0.58 unknown
+NSC.78864 O=C1N(C(=O)c2c1cccc2)CC(=O)NC1(CCCC1)C(=O)O CHEMBL1742236 JRAWMZWCDVFJTK-UHFFFAOYSA-N 0.8 unknown
+NSC.321489 Clc1ccc(cc1)c1scc(n1)C[N+](C)(C)N CHEMBL1741770 XJGDWLXXIJSSDK-UHFFFAOYSA-N 0.53 unknown
+NSC.723792 c1(c2c(ncn1)n(c(c2C)C(=O)O)c1ccc(cc1)Cl)N unknown
+NSC.727718 C12CC(CC(O1)CC(=O)O[C@@H](/C=C/CC(C)C)C[C@H]1OC(C(CC1)C)C[C@H](C2)OC)OC(=O)/C=C\CCc1nc(oc1)/C=C\CNC(=O)OC CHEMBL1553635 ZZQYLRUTULGFDB-OHJDGCPNSA-N 0.11 unknown
+NSC.727901 n1c(nc2c(c1NCCOC(=O)C(C)(C)C)cccc2)c1ccccc1 CHEMBL1415959 YLILNUSTSFYDJM-UHFFFAOYSA-N 0.55 unknown
+NSC.728028 c1nn(c2nc(nc(c12)N)SCC)CC unknown
+NSC.88622 [nH]1c2ccccc2c(c1)CCCN(C)C CHEMBL360575 QHNWPRMHGXRBAO-UHFFFAOYSA-N 0.81 SLC6A4 SLC6A4 PC00068 PC00227 transporter transporter
+NSC.91874 O=C1C(=C(C(=O)C=C1O)O)CCCCCCCCCCC CHEMBL3416166 BLVJLLJNXHHQIN-UHFFFAOYSA-N 0.27 unknown
+NSC.95910 n1(c(=O)n(c2c(c1=O)[nH]c(n2)CSCc1ccccc1)C)C CHEMBL1329166 FEHAMBYTUPDFJE-UHFFFAOYSA-N 0.79 unknown
+NSC.348884 c1(ccc2c(c1)[nH]c(n2)CN(Cc1nc2c(cc(cc2)C)[nH]1)CCN(Cc1nc2ccc(cc2[nH]1)C)Cc1nc2c(cc(cc2)C)[nH]1)C unknown
+NSC.755767 O1[C@@]2([C@@H](C[C@@H]([C@H]1[C@H](C[C@H](C/C(=C/[C@@H](CC=C)C(=O)C[C@@H]([C@H]([C@H](OC(=O)[C@H]1N(C(=O)C2=O)CCCC1)/C(=C/C1CC[C@H]([C@@H](C1)OC)O)/C)C)O)/C)C)OC)OC)C)O CHEMBL3348925 QJJXYPPXXYFBGM-BERTZXOOSA-N 0.18 unknown
+NSC.765420 c1cnc2c(c1)ccc(c2O)C(c1ccc(cc1)C(F)(F)F)N1CCN(CC1)CC CHEMBL1422849 NGAPBLRRJSKIRT-UHFFFAOYSA-N 0.67 unknown
+NSC.756404 c1(cc2ncn(c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(=O)N)c2cc1OC)OC CHEMBL514499 JSKUWFIZUALZLX-UHFFFAOYSA-N 0.41 PLK2,PLK1,PLK3,PLK4 PLK2,PLK1,PLK3,PLK4 unknown
+NSC.756309 C(c1ccc(cc1)c1cc(ccn1)c1c[nH]nc1c1ccccn1)(C)C CHEMBL206544 VMRIQAPFNJVYQI-UHFFFAOYSA-N 0.55 TGFBR1 TGFBR1 PC00205,PC00035 PC00220,PC00197 transferase,receptor multiple
+NSC.756163 C1(=C(C(CC(=O)N1)c1cc2c(cc1)cccc2)C(=O)Nc1ccc2c(c1)cn[nH]2)C CHEMBL441702 ODLNBFNBEPOFNC-UHFFFAOYSA-N 0.48 ROCK1 ROCK1 PC00167 PC00220 transferase transferase
+NSC.113090 C1(C2C(CC1)(CCC1(C2CCC2C1(CCC1C2(CCC(C1(C)C)O)C)C)C)C(=O)O)C(=C)C CHEMBL1318530 QGJZLNKBHJESQX-CSVDFOEMSA-N 0.44 unknown
+NSC.375571 CC12C(/C(=C/C=C/3\C(=C)CCC(C3)O)/CCC2)CCC1C(CCCC(C)C)C CHEMBL1966661 QYSXJUFSXHHAJI-GGULSIJQSA-N 0.5 unknown
+NSC.744009 c1cc(cc(c1OCC)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)S(=O)(=O)N1CCN(CC1)C CHEMBL192 BNRNXUUZRGQAQC-UHFFFAOYSA-N 0.55 PDE5A,PDE6B,ADORA2A,ABCC5,KCNH2 PDE5A,PDE6B,ADORA2A,ABCC5,KCNH2 PC00021,PC00003 PC00197,PC00227 receptor,transporter multiple
+NSC.745931 c1ccc2c(c1)/C(=N\O)/C(=C\1/C(=O)Nc3c1ccc(c3)Br)/N2 CHEMBL409450 DDLZLOKCJHBUHD-WAVHTBQISA-N 0.38 AURKA,CDK5,CLK1,DYRK1A,AURKB AURKA,CDK5,CLK1,DYRK1A,AURKB PC00167,PC00168 PC00220,PC00220 transferase,transferase multiple
+NSC.750491 O=C1O[C@H](C[C@@H]1C)[C@H]([C@H](c1ccc2c(C(=O)[C@H]3[C@H]2C[C@@H](Br)[C@@]24O[C@@H](CO[C@H]2O)CC34C)c1C)C(Cl)Cl)O CHEMBL3183639 ZZCVHHDIBFSYFY-RDPHNNICSA-N 0.39 unknown
+NSC.767393 NC1=NC(=O)/C(=C/c2ccc3ncccc3c2)/S1 CHEMBL396377 GWSGFSPSQGXVFI-XFFZJAGNSA-N 0.79 unknown
+NSC.767307 Fc1ccc(cc1)c1c(c2ccncc2)n(CCN2CCOCC2)c2c1nccc2 CHEMBL141999 POSGPOILCJXRFO-UHFFFAOYSA-N 0.5 unknown
+NSC.135025 C\1(=C\[C@H]2OC(=O)C(=C)C2[C@@H](C(/C(=C/C[C@@H]1OC(=O)C)/C)O)OC(=O)/C(=C\C)/C)/C CHEMBL1976943 JWMHJIFDEKQJQY-YSOMVIGGSA-N 0.33 unknown
+NSC.603098 c1cccc2c1c(c1c(n2)cccc1)Nc1ccc(cc1)c1ccc(nc1)C CHEMBL1978561 UCBSTJJOUMTSJA-UHFFFAOYSA-N 0.37 unknown
+NSC.10573 c1cncc(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N CHEMBL1528491 GVZPQGDYSJHIEW-UHFFFAOYSA-N 0.7 unknown
+NSC.619163 c1(ccccc1)N1C(=O)/C(=C\c2ccc(cc2)[N+](=O)[O-])/C(=N1)C CHEMBL1966513 PPHQWNUDYSYGAC-WJDWOHSUSA-N 0.5 unknown
+NSC.620620 C(=O)(NCCC[C@H](NCc1ccc(c(c1)OC)OC)C(=O)OCC)OC(C)(C)C CHEMBL1969280 KZIPEHVWMNXWHJ-INIZCTEOSA-N 0.43 unknown
+NSC.328786 c1ccc(c(c1)N)NC(=O)c1ccc(cc1)N CHEMBL1351761 QGMGHALXLXKCBD-UHFFFAOYSA-N 0.69 NR1H2,NR1I2 NR1H2,NR1I2 PC00169,PC00171,PC00197 PC00218,PC00171,PC00197 transcription factor,nucleic acid binding,receptor multiple
+NSC.152149 O1C(C(C(C(C1O[C@H]1C[C@H]([C@@]2([C@H]3[C@@H](C[C@@]4([C@@H](C5=CC(=O)OC5)CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C)O)CO)O)O)O)O)C CHEMBL3184081 LPMXVESGRSUGHW-SLXBXSMZSA-N 0.14 unknown
+NSC.627764 C1CC(=O)C=C2[C@]1(C1[C@@H](CC2)C2[C@](CC1)(Nc1c(C2)cn[nH]1)C)C CHEMBL2006355 HLHKREHATSPYJP-CVOYVFRVSA-N 0.76 unknown
+NSC.339675 Clc1ccc(cc1)c1csc(n1)NC(=O)CN1CCOCC1 CHEMBL1597662 QGZPYMJDEGDPNO-UHFFFAOYSA-N 0.93 unknown
+NSC.632915 c1cccc2c1nc(n(c2=O)c1c(cccc1)OC)C CHEMBL1990581 YIEVFKLHPPPUSM-UHFFFAOYSA-N 0.72 unknown
+NSC.641447 c1cccc(c1)c1nc(nc(c1)C)Nc1cc2c([nH]1)cccc2 CHEMBL1997338 KDBFWRRBGLHYKD-UHFFFAOYSA-N 0.58 unknown
+NSC.646504 c1cccc2N(CCN(C(=O)c3ccc(C)cc3)c12)C(=O)c1ccc(C)cc1 CHEMBL1969270 GZDWVOAMWISEQR-UHFFFAOYSA-N 0.66 unknown
+NSC.647143 c1ccc2c(c1)[nH]c1c2CCNC1(C)C(=O)OC CHEMBL1872942 SKAHIUROFYZNQA-UHFFFAOYSA-N 0.75 unknown
+NSC.650932 c12c([nH]cc1)ccc(c2)/C=C(\C#N)/C(=O)NC(C)c1ccccc1 CHEMBL65795 YAKSTXXJGSXXCJ-LDADJPATSA-N 0.57 PDGFRB,EGFR PDGFRB,EGFR unknown
+NSC.34521 O=C1C=C[C@@]2([C@@]3(F)[C@H](C[C@@]4([C@]([C@@H](C[C@H]4[C@@H]3CCC2=C1)C)(C(=O)CO)O)C)O)C CHEMBL1723662 UREBDLICKHMUKA-OBVOJRQPSA-N 0.67 unknown
+NSC.42846 n1c2ccccc2nc(c1N1CCCC1)C CHEMBL1450919 IDVIVWNKKBNROO-UHFFFAOYSA-N 0.73 unknown
+NSC.664953 c1(c2c(nc3c1cccc3)cccc2)N(/C=N/C)C CHEMBL1966281 KOPJRLPEECYILE-GZTJUZNOSA-N 0.39 unknown
+NSC.668350 c1(=N)sc(c(n1c1c(cccc1C)C)C)C(=O)C CHEMBL1983975 WMZSKSGNVIVKFM-UHFFFAOYSA-N 0.83 unknown
+NSC.670661 C1C[C@H]2C([C@H](CC[C@@]2([C@H]2CC=C3[C@@](CC[C@@]4([C@H]3[C@@]([C@@H](CC4)C)(O)C)C(=O)O)([C@]12C)C)C)O)(C)C CHEMBL464567 ZZTYPLSBNNGEIS-QHANTZTQSA-N 0.4 unknown
+NSC.672129 C1(C(C(C(C(C1=O)C(=O)OC)C(=O)OC)(CC(=O)OC)O)/C=C/c1ccccc1)C(=O)OC CHEMBL1993851 CUDIUPXQNWSEJI-ZHACJKMWSA-N 0.35 unknown
+NSC.673644 c1ccccc1OC(c1ccccc1)Oc1ccc(cc1)OC(=O)C CHEMBL2004795 SNWVDNBJEJIQCM-UHFFFAOYSA-N 0.37 unknown
+NSC.45074 n1n[nH]c(n1)C(N)Cc1ccccc1 CHEMBL1741936 NXQBRADSLPEODL-MRVPVSSYSA-N 0.73 unknown
+NSC.46061 N1(c2c(Sc3ccccc13)ccc(c2)C(F)(F)F)CCCN1CCN(CC1)C CHEMBL422 ZEWQUBUPAILYHI-UHFFFAOYSA-N 0.71 TRPA1,TRPV1,TRPM8,TRPV4,TRPV3 TRPA1,TRPV1,TRPM8,TRPV4,TRPV3 PC00133,PC00197 PC00227,PC00197 transporter,receptor multiple
+NSC.207895 c1cc(c2c(c1[N+](=O)[O-])no[n+]2[O-])N1CCN(CC1)C CHEMBL1608727 MWFZDJLPWDCQIL-UHFFFAOYSA-N 0.44 unknown
+NSC.683436 C1N(CCC(=C1)C(=O)N(C(Cc1cc2c(cc1)OCO2)C)C)C CHEMBL1997604 VAUAWCMCYOOEPN-UHFFFAOYSA-N 0.85 unknown
+NSC.600882 CN(C)c1ccc(cc1)/N=C(\C)/c1ccccc1 CHEMBL1980479 JQTKLRWZPMSEKW-GHRIWEEISA-N 0.74 unknown
+NSC.688884 [C@H]1(C(=O)N([C@@H]1[C@H](CO)OCc1ccccc1)[C@H](C)c1ccccc1)O CHEMBL1976958 OKJBLVRSSTUJEE-FDPIWHGQSA-N 0.75 unknown
+NSC.694704 c1(cc(cc(c1)Cc1ccc(cc1)C(=O)OC)Cc1ccc(cc1)C(=O)OC)Cc1ccc(cc1)C(=O)OC CHEMBL1979719 WUKYEICHYLOLQT-UHFFFAOYSA-N 0.2 unknown
+NSC.695837 c1ccc2c(c1)CC(CC2)(CC(=O)N(Cc1ccc(cc1)OC)Cc1ccc(cc1)OC)O CHEMBL2000821 SXPDMOSAXIIXHD-UHFFFAOYSA-N 0.55 unknown
+NSC.698406 c1ccc2c(c1)c1c(cc2)NC(C2=C1CCCC2=O)c1ccc(cc1)N(CC)CC CHEMBL1974108 IHUGPVCLVYKUTF-UHFFFAOYSA-N 0.56 unknown
+NSC.622218 C1(=O)N(C(=O)C2C1C(NC2c1ccccc1)(C(=O)OC)c1ccc(cc1)OC)c1ccc(cc1)OC CHEMBL1984848 YPDMOUDXMDKCDH-UHFFFAOYSA-N 0.42 unknown
+NSC.622917 c1cc(Cl)ccc1/C(=C/C(=O)OCC)/C CHEMBL1983897 WMMPVJPERVUHJT-CMDGGOBGSA-N 0.58 unknown
+NSC.624409 c1cccc2c1c1c([nH]2)C2C(CC1C)C(=O)NC2=O CHEMBL1990020 OLOSNFPZLRYELF-UHFFFAOYSA-N 0.71 unknown
+NSC.627274 c1c(c(cc2c1CC(=O)Nc1cc(c(cc1CC2)OC)OC)OC)OC CHEMBL1975232 RGFSBKYKDHQRKD-UHFFFAOYSA-N 0.91 unknown
+NSC.628182 c1cccc2c1c(c(c1ccccc1)[nH]2)C1CC(=O)NC1=O CHEMBL1989111 CCTHQRGUCMCKIK-UHFFFAOYSA-N 0.71 unknown
+NSC.305884 n1c2c(c3[nH]cnc3cc2)c(cc1C)Nc1ccc(cc1)N(C(=O)C)C CHEMBL188427 XJXLRNPVSQADMZ-UHFFFAOYSA-N 0.58 unknown
+NSC.309132 [C@H]1(C([C@@H](O[C@@H]1CO)n1c(=O)nccc1)O)O CHEMBL1971942 RPQZTTQVRYEKCR-JJFBUQMESA-N 0.53 unknown
+NSC.641709 c1c(c(c(cc1)C(=O)NCCN(C)C)[N+](=O)[O-])C(C)C CHEMBL2010186 OQETXBCYRNGFMZ-UHFFFAOYSA-N 0.64 unknown
+NSC.645165 c1cccc2c1c(=O)n(c1n2c(=O)c2c(n1)cc1c(c2)cccc1)CC CHEMBL1981435 BRHHKRJUKZQCLZ-UHFFFAOYSA-N 0.35 unknown
+NSC.645328 c1c(cc2c(c1)[nH]c1c2c(cc2c1c(=O)n(c2=O)c1ccccc1)c1ccccc1)OC CHEMBL1974239 IZGXHTJXRTYOSU-UHFFFAOYSA-N 0.38 unknown
+NSC.633658 c1ccccc1CC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)N)Cc1cc2c(cc1)cccc2)C(C)C)CCCCN)Cc1ccc(cc1)O CHEMBL1984258 UBUDXEAGRDGVRC-UHFFFAOYSA-N unknown
+NSC.639228 c1cc(ccc1C(=O)NOC(=O)c1ccc(cc1)[N+](=O)[O-])Cl CHEMBL1971507 RNPHCBRPUFTNMF-UHFFFAOYSA-N 0.69 unknown
+NSC.335308 c1([nH]cnc1CSCCN/C(=N/C#N)/NC)C unknown
+NSC.652121 C1C([C@@H](C2[C@](C1)(C1[C@@H](CC2)C2[C@@](CC1)(C)[C@H](C(C2)O)C(C)N(C)C)C)OC(=O)C)N(C)C(=O)c1ccccc1 CHEMBL3391994 CEFWIVSCALJZMU-XBZOXOFBSA-N 0.52 unknown
+NSC.655434 N(C(C(=O)N(OC)C)C)(Cc1ccccc1)Cc1ccccc1 CHEMBL2374683 DGDCDTWDXBHCQE-INIZCTEOSA-N 0.74 unknown
+NSC.351107 c1ccc2c(c1)c(c([nH]2)C)CCCO CHEMBL1446782 WEEOENRUEASLAA-UHFFFAOYSA-N 0.76 unknown
+NSC.665883 C1CC2(CCN1Cc1ccccc1)C(=O)N(CN2c1ccccc1)C(=O)NC CHEMBL1970110 VBYHBBXVMHIHGB-UHFFFAOYSA-N 0.89 unknown
+NSC.666401 c1c(ccc2c1CC[C@@H]1C2CC[C@]2(C1CCC(=O)O2)C)OC CHEMBL2000018 INHMMEWBTMZXLR-AFNJWWOFSA-N 0.74 unknown
+NSC.33353 c12c(nc(cc1N)C)ccc(c2)NC(=O)/C=C/c1c(cccc1)Cl CHEMBL86464 MLKVGBZASWPPOU-RMKNXTFCSA-N 0.69 NCF1,UBE2N,APAF1,CASP9 NCF1,UBE2N,APAF1,CASP9 PC00081,PC00191 PC00121,PC00095 hydrolase,enzyme modulator multiple
+NSC.34947 c1(c(ccc2c1cccc2)C(=O)CCCC)O CHEMBL1981692 HKLPRZFNZLIRFI-UHFFFAOYSA-N 0.81 unknown
+NSC.674595 C1=CC2C3C(C1C2)C(C(=O)C3C(=O)C)C(=O)C CHEMBL1965176 YHMPNGRXPJYGHK-UHFFFAOYSA-N 0.53 unknown
+NSC.41274 N1(CC(CC1)CNc1ncnc2ccccc12)Cc1ccccc1 CHEMBL1717782 UDUVTWVITKQZKA-UHFFFAOYSA-N 0.78 unknown
+NSC.684755 C1(C(CC(=O)OCC)C(N(C1=O)C)c1ccccc1)O CHEMBL1992978 HINVZQXINGFWBK-UHFFFAOYSA-N 0.84 unknown
+NSC.49244 S(CC)CC(N)C(=O)O CHEMBL1978461 ULXKXLZEOGLCRJ-UHFFFAOYSA-N 0.6 unknown
+NSC.51331 n1c2ccccc2c(Sc2ccccc2)nc1 CHEMBL1400437 BBMSQSLFLZTVRX-UHFFFAOYSA-N 0.64 unknown
+NSC.679230 C1CCc2c(C1)c1c(s2)[nH]c(=S)nc1NC CHEMBL1978986 IQZRPBALXJYHFN-UHFFFAOYSA-N 0.76 unknown
+NSC.686944 c1ccc(cc1)CCNC(=O)[C@@H]1[C@H](CCCC1)CCO CHEMBL1987153 SNNRJVVVYCOTCE-CVEARBPZSA-N 0.84 unknown
+NSC.700517 C(=CCC/C(=C/CC/C(=C/CC(CO)N(CC/C=C(/CCC=C(C)C)\C)C)/C)/C)(C)C CHEMBL2004689 AASSGPJLRRBDET-GMKOBWIPSA-N 0.25 unknown
+NSC.706017 C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@@](CC1)(C)NC(=O)/C(=C\c1cc(c(c(c1)OC)OC)OC)/C2)C CHEMBL1993836 HBUNJMUOWZSZQA-LFHWRNOPSA-N 0.61 unknown
+NSC.54902 s1c(/C=C\2/C(=O)/C(=C/c3sccc3)/CCC2)ccc1 CHEMBL2354531 KHXBULXCCPIELT-UHFFFAOYSA-N 0.71 unknown
+NSC.60043 c1cc(ccc1NCc1nc2c(cc3ccccc3c2)[nH]1)C(=O)O CHEMBL1453601 KMWYWXCIJWCOFD-UHFFFAOYSA-N 0.53 unknown
+NSC.643440 C=Cc1cncc(c1CCc1c(C=C)cncc1C#N)C#N CHEMBL1968605 YYUTVWBHWXJNKJ-UHFFFAOYSA-N 0.84 unknown
+NSC.717477 n1(c(nnc1SCc1c[nH]c2c1cccc2)c1ccccc1)c1ccccc1 CHEMBL1965269 JHOJINRCNRUROK-UHFFFAOYSA-N 0.4 unknown
+NSC.717542 c1(c[nH]c2c1cccc2)CC(C(=O)Nc1c(cccc1C)C)NC(=O)OCc1ccccc1 CHEMBL1978769 UJBSCEQIYILHIL-UHFFFAOYSA-N 0.37 unknown
+NSC.684363 s1cc(nc1C)/C=C(/[C@@H]1C[C@H]2[C@@](CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O1)O)(C)C)C)O)C)(O2)C)\C CHEMBL2373999 QXRSDHAAWVKZLJ-CHOHKTNLSA-N 0.45 unknown
+NSC.169889 Clc1ccc(cc1)CCC1N(CCc2c1cc(c(c2)OC)OC)C CHEMBL2106915 YBCPYHQFUMNOJG-UHFFFAOYSA-N 0.79 unknown
+NSC.619130 C1(=O)NC(=O)CC[C@@H]1NC(=O)Cc1ccccc1 CHEMBL1995232 OQGRFQCUGLKSAV-SNVBAGLBSA-N 0.75 unknown
+NSC.621748 c1(cc(c(cc1)OCC(=O)NCC)Cl)Cl CHEMBL1992569 WSSDNRHQSUZZFN-UHFFFAOYSA-N 0.89 unknown
+NSC.727084 O=C1C=C2CCC3C(CC[C@@]4(C(=O)/C(=C/c5ccc(OCCN(CC)CC)c(c5)OC)/CC34)C)[C@]2(CC1)C unknown
+NSC.730247 c1(ccc(cc1)c1csc(n1)Nc1cccc(c1)c1nc(sc1)C)Cl unknown
+NSC.174939 c1cccc(c1)C(=S)N(C)NC(=O)CC(=O)NN(C(=S)c1ccccc1)C CHEMBL1972860 BKJIXTWSNXCKJH-UHFFFAOYSA-N 0.47 unknown
+NSC.690136 c12c(c(c(s1)NC(=O)c1cccs1)C(=O)OCC)CCC2 CHEMBL1322025 AVLHWHZPFYAHTA-UHFFFAOYSA-N 0.87 unknown
+NSC.697763 c1(c(cc(c(c1)NC)C(=O)N1[C@@H](CCC1)CO)OC)OCc1ccccc1 CHEMBL1985634 HTFJJCROWHRSOL-INIZCTEOSA-N 0.78 unknown
+NSC.699704 n1c(nc(cc1)C(c1sc2c(n1)cccc2)C#N)Cl CHEMBL1991853 QVMKLKBODZHJDK-UHFFFAOYSA-N 0.68 unknown
+NSC.735208 c1ccc(cc1)COc1ccc2c(cc3cc4OCOc4cc3c2c1)CN1CCC[C@H]1C(=O)O unknown
+NSC.737529 n1cnc2c(c1NCCO)ncn2Cc1cccc(c1)COc1cccc(c1)OCc1cccc(Cn2c3ncnc(c3nc2)NCCO)c1 unknown
+NSC.758772 N1(C(=O)C=CC1=O)COC(=O)CC CHEMBL1374426 YXEWPGYLMHXLPS-UHFFFAOYSA-N 0.45 WRN WRN PC00011 PC00171 nucleic acid binding nucleic acid binding
+NSC.77541 n1(c2ccc(cc2c(c1C)CC(=O)[O-])OC)C(=O)c1ccc(Cl)cc1 unknown
+NSC.191384 c1(c(c(cc(c1)C)C)NC(=O)/C=C/c1ccccc1)C CHEMBL2002800 QQGNTDGNJKWWPV-MDZDMXLPSA-N 0.83 unknown
+NSC.755268 [C@H]12[C@@H](C[C@@H](C1)O)/C=C/CCC[C@@H](OC(=O)/C=C/[C@H]2O)CC CHEMBL2402343 UAXNYZPENRXDKY-MAPQJVESSA-N 0.58 unknown
+NSC.760087 [C@@]1(c2c(c3c(cccc3)[nH]2)CN2CC(=CC(C1)C2)CC)(c1cc2[C@@]34[C@H]([C@@]([C@@H]([C@]5([C@@H]3N(CC4)CC=C5)CC)OC(=O)C)(O)C(=O)OC)N(c2cc1OC)C)C(=O)OC CHEMBL3545879 GBABOYUKABKIAF-SULIYOFUSA-N 0.2 unknown
+NSC.661163 c1(=O)n(c(=O)n(c2c1[nH]c(n2)Nc1cccc(c1)OC)C)C CHEMBL1998533 FHBFNNBSGGDUGZ-UHFFFAOYSA-N 0.74 unknown
+NSC.665714 c1ccc(cc1)N(C(=O)CC)C1CCN(CC1)CCc1sccc1 CHEMBL1997223 YMRFZDHYDKZXPA-UHFFFAOYSA-N 0.79 unknown
+NSC.772330 Fc1ccc(cc1Cl)Nc1c(cnc2ccc(cc12)NCc1nc[nH]c1)C#N CHEMBL220037 HFOOHVUKODGHBP-UHFFFAOYSA-N 0.45 MAP3K8,EGFR MAP3K8,EGFR unknown
+NSC.96379 n1c2ccc(cc2c(cc1)/C=C/c1ccc(cc1)N(C)C)OC CHEMBL1902781 RXSOBQRGVGGANL-QPJJXVBHSA-N 0.71 unknown
+NSC.627211 c1cc(ccc1S(=O)(=O)Nc1ccccc1C(=O)O)OC CHEMBL35646 AIUKHSIQGFTDMT-UHFFFAOYSA-N 0.88 unknown
+NSC.627679 c1cccc2c1[nH]c1c2CCN(C1)C(=O)c1ccccc1 CHEMBL1986301 WQRXDRGZIIXKAK-UHFFFAOYSA-N 0.73 unknown
+NSC.632839 c1(ccc(cc1)/C=C\1/C(=O)/C(=C/c2ccc(cc2)C)/CNC1)C CHEMBL1740147 PKCYYPHSCUSQDK-YZLQMOBTSA-N 0.85 unknown
+NSC.773387 C=CC(=O)N1CC2(CC(C2)n2nc(c3ccc(cc3)Oc3ccccc3)c3c(ncnc23)N)C1 CHEMBL3647514 MDOOZFHNLMQRHG-UHFFFAOYSA-N 0.46 BTK BTK unknown
+NSC.767215 c1(cccc2c(cn(c12)C)C1=C(C(=O)NC1=O)c1cn(c2ccccc12)C)C CHEMBL300479 NQZMHNYMTKLVTO-UHFFFAOYSA-N 0.55 unknown
+NSC.252844 c1cc(c2c(c1O)C(=O)C=C(C2=O)C(O)CC=C(C)C)O CHEMBL28457 NEZONWMXZKDMKF-JTQLQIEISA-N 0.58 unknown
+NSC.669364 Brc1cccc(c1)Nc1ncnc2c1cc(OC)c(OC)c2 CHEMBL29197 LSPANGZZENHZNJ-UHFFFAOYSA-N 0.76 EGFR,SRC,CCNB1,CDK2,EPHB2 EGFR,SRC,CCNB1,CDK2,EPHB2 PC00167,PC00138,PC00168 PC00220,PC00095,PC00220 transferase,enzyme modulator,transferase multiple
+NSC.673651 c1(c(cc2c(c1)[C@H]1CC[C@@]3([C@H](CC[C@H]3[C@@H]1CC2)O)C)O)NC(=O)C CHEMBL1627843 OTXRCAQCQCRBNZ-BKRJIHRRSA-N 0.69 unknown
+NSC.675252 c1c(cc(cc1NC(=O)c1ccc(C(=O)Nc2cccc(c2)CN(C)C)cc1)CN(C)C)N(CCCl)CC CHEMBL2008230 ORAYOBBVKQQFOX-UHFFFAOYSA-N 0.3 unknown
+NSC.675810 c1ccc2c(c1)c(c(c(=O)[nH]2)C(=O)NCCO)O CHEMBL1994281 MBGFXTSZNLJTQD-UHFFFAOYSA-N 0.61 unknown
+NSC.281616 c1(sc(c(n1)c1ccc(cc1)N)C)Cc1ccccc1 CHEMBL2008810 ZCJKZKIYGQUOPI-UHFFFAOYSA-N 0.73 unknown
+NSC.636802 c1c(ccc(c1)OCC(OC(=O)CCCCCCCCCCC)COC(=O)N)Cl CHEMBL2003364 BVVYHAXRDCAAOB-UHFFFAOYSA-N 0.27 unknown
+NSC.19441 n1c2c(nc(c1c1ccccc1C)N)nc(nc2N)N CHEMBL1992508 GXCOXYQKWSWCGG-UHFFFAOYSA-N 0.6 unknown
+NSC.708421 c12c(cc3c(c1)nc(s3)N1C(=O)CSC1/C=C/c1ccccc1)nc(s2)N1C(SCC1=O)/C=C/c1ccccc1 CHEMBL2005162 ABVVAMCCOGSZCL-PHEQNACWSA-N 0.21 unknown
+NSC.716011 c1c(c2c(c(c1)SSc1c(c(c(cc1)OC)c1c(ccc(c1O)SSc1ccc(c2c1O)OC)OC)O)O)OC CHEMBL2001187 SHTIVYHBZQHROY-UHFFFAOYSA-N 0.15 unknown
+NSC.717459 n1c(cn2c1cccc2)c1cc(NC(=O)c2ccncc2)ccc1 CHEMBL1970461 DNDCOGGKUHMNKS-UHFFFAOYSA-N 0.63 unknown
+NSC.717481 c12c(c(c(s1)C)C)c(ncn2)NCCc1ccccc1 CHEMBL2006874 FRYCCZAEQMQZNB-UHFFFAOYSA-N 0.79 unknown
+NSC.720203 c1(cc(c(c(c1F)N(CC(COc1ccccc1)O)S(=O)(=O)c1ccc(cc1)C)F)F)F CHEMBL2002142 BNGLRQJRJUTPSW-UHFFFAOYSA-N 0.4 unknown
+NSC.724354 c1c(ccc(c1/C=C\1/C(=O)NC(=S)S1)OC)OC unknown
+NSC.734083 c1(ccc(cc1)Cn1c2ncnc(c2nc1)N(CCO)CCO)CCl unknown
+NSC.734395 c1ccc(cc1)CNc1nc(c(c(c2c(cc(cc2)Cl)Cl)c1C#N)C#N)N unknown
+NSC.766694 C1(=C(N=c2s/c(=C\c3c(cccc3)O)/c(=O)n2C1c1ccc(c2c1cccc2)OC)C)C(=O)OCC CHEMBL525692 HURFFFRCSHQNDT-UHFFFAOYSA-N 0.42 unknown
+NSC.766787 n1c(cc(nc1NCc1ccccc1)C)Nc1ccc(cc1)OC CHEMBL578294 SSTCHTLFFVJUGP-UHFFFAOYSA-N 0.71 unknown
+NSC.754771 c1cc(ccc1N1CCN(CC1)c1ccc(cc1)OCC1OC(OC1)(Cn1ncnc1)c1c(cc(cc1)Cl)Cl)n1cnn(c1=O)C(CC)C CHEMBL3808643 VHVPQPYKVGDNFY-MTTHIEPYSA-N 0.17 unknown
+NSC.758194 N1(C(=O)C(N(C(=O)C(N(C(=O)C(N(C(=O)C(C)NC(=O)C(C)NC(=O)C(N(C(=O)C(C(C)C)NC(=O)C(N(C(=O)CN(C(=O)C(NC(=O)C1C(C(C/C=C/C)C)O)CC)C)C)CC(C)C)C)CC(C)C)C)CC(C)C)C)CC(C)C)C)C(C)C)C CHEMBL3544879 MIIRLHRXLLVIMF-WKHWYDSQSA-N unknown
+NSC.756359 c1(ccc(cc1c1ccc(cc1)C(=O)NCC1CC1)NC(=O)CC1CC1)C CHEMBL516908 XWMDWGDDWKLDEH-UHFFFAOYSA-N 0.76 MAPK14 MAPK14 PC00167 PC00220 transferase transferase
+NSC.756444 c1(cc(ccc1Cl)NC1=C(C(=O)NC1=O)c1ccc(Cl)cc1)C(=O)O CHEMBL160876 ACBZAFIQJQQSBY-UHFFFAOYSA-N 0.71 GSK3B,GSK3A GSK3B,GSK3A PC00167 PC00220 transferase transferase
+NSC.756236 n1(cc(/C=C/2\C(=O)Nc3cccnc23)c2ccccc12)C CHEMBL1516890 NXNQLECPAXXYTR-UHFFFAOYSA-N 0.69 unknown
+NSC.758545 c1(c(c2ccc(cc2)OC)cno1)c1c(cc(cc1)OC)O unknown
+NSC.746131 C\1(=C/c2ccc(o2)[N+](=O)[O-])/C(=O)N(c2ccc(cc2)C(=O)OCC)NC1=O CHEMBL2322201 ARGIPZKQJGFSGQ-LCYFTJDESA-N 0.28 unknown
+NSC.747342 c1(c(cc(cc1F)Nc1nc2c(cn1)N(C(=O)C(N2CCC(C)C)C)C)F)O CHEMBL3604889 DTEKTGDVSARYDS-LLVKDONJSA-N 0.76 unknown
+NSC.750421 C(CCCCCCC(=O)Nc1ccccc1c1ccccc1)n1cc(nn1)c1cccnc1 CHEMBL584300 VRGPAIVGYBPUKK-UHFFFAOYSA-N 0.25 unknown
+NSC.779704 C1[C@H](C=C2[C@H]([C@H]1OC(=O)[C@H](CC)C)[C@H]([C@H](C=C2)C)CC[C@H]1OC(=O)C[C@@H](C1)O)C CHEMBL3349951 PCZOHLXUXFIOCF-UZCYUVOFSA-N 0.67 unknown
+NSC.615801 c1(cccc2c1c(ccc2)C(=O)N(C)CCN(C)C)C(=O)O CHEMBL1986097 AOXYEPUQIIYPMW-UHFFFAOYSA-N 0.92 unknown
+NSC.618499 Cc1ccc(cc1)S(=O)(=O)CC(=O)CC(=O)C(=O)Nc1cccc(c1)C(F)(F)F CHEMBL1987728 ABILOJBOTLRSDA-UHFFFAOYSA-N 0.54 unknown
+NSC.786034 c1c(ccc(c1)NS(=O)(=O)C)CCN(CCOc1ccc(cc1)NS(=O)(=O)C)C CHEMBL473 IXTMWRCNAAVVAI-UHFFFAOYSA-N 0.55 KCNH2,KCNQ1,SCN7A,CACNA1F,SCN5A KCNH2,KCNQ1,SCN7A,CACNA1F,SCN5A PC00240,PC00243 PC00227,PC00227 transporter,transporter multiple
diff --git a/Pilot1/SCRATCH/UnoMT/images/default_network.jpg b/Pilot1/SCRATCH/UnoMT/images/default_network.jpg
new file mode 100644
index 00000000..c7760453
Binary files /dev/null and b/Pilot1/SCRATCH/UnoMT/images/default_network.jpg differ
diff --git a/Pilot1/SCRATCH/UnoMT/images/default_results.jpg b/Pilot1/SCRATCH/UnoMT/images/default_results.jpg
new file mode 100644
index 00000000..30e80fd7
Binary files /dev/null and b/Pilot1/SCRATCH/UnoMT/images/default_results.jpg differ
diff --git a/Pilot1/SCRATCH/UnoMT/launcher.py b/Pilot1/SCRATCH/UnoMT/launcher.py
new file mode 100644
index 00000000..33782910
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/launcher.py
@@ -0,0 +1,163 @@
+"""
+ File Name: UnoPytorch/launcher.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/17/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+
+import sys
+import runpy
+import datetime
+
+from utils.miscellaneous.tee import Tee
+
+if __name__ == '__main__':
+
+ param_dict_list = [
+
+ # {'trn_src': ['gCSI'],
+ # 'val_srcs': ['gCSI'], },
+
+ # Training + validation data sources for the transfer learning matrix
+ {'trn_src': ['NCI60'],
+ 'val_srcs': ['NCI60', 'CTRP', 'GDSC', 'CCLE', 'gCSI'], },
+
+ {'trn_src': ['CTRP'],
+ 'val_srcs': ['NCI60', 'CTRP', 'GDSC', 'CCLE', 'gCSI'], },
+
+ {'trn_src': ['GDSC'],
+ 'val_srcs': ['NCI60', 'CTRP', 'GDSC', 'CCLE', 'gCSI'], },
+
+ {'trn_src': ['CCLE'],
+ 'val_srcs': ['NCI60', 'CTRP', 'GDSC', 'CCLE', 'gCSI'], },
+
+ {'trn_src': ['gCSI'],
+ 'val_srcs': ['NCI60', 'CTRP', 'GDSC', 'CCLE', 'gCSI'], },
+ ]
+
+ # for rnaseq_feature in ['source_scale', 'combat']:
+ rnaseq_feature = 'source_scale'
+
+ # for resp_lr, resp_loss in zip(['1e-5'], ['mse']):
+
+ for param_dict in param_dict_list:
+
+ # Try until the models are successfully trained
+
+ # module_finished = False
+ # while not module_finished:
+
+ now = datetime.datetime.now()
+
+ # Save log with name = (training data source + time)
+ tee = Tee('./results/logs/' + rnaseq_feature +
+ '/%s_(%02d%02d_%02d%02d).txt'
+ % (param_dict['trn_src'],
+ now.month, now.day, now.hour, now.minute))
+ sys.stdout = tee
+
+ sys.argv = [
+ 'uno_pytorch',
+
+ # Dataset parameters ######################################
+ # Training and validation data sources
+ '--trn_src', *param_dict['trn_src'],
+ '--val_srcs', *param_dict['val_srcs'],
+
+ # Pre-processing for dataframes
+ '--grth_scaling', 'none',
+ '--dscptr_scaling', 'std',
+ '--rnaseq_scaling', 'std',
+ '--dscptr_nan_threshold', '0.0',
+ '--qed_scaling', 'none',
+
+ # Feature usage and partitioning settings
+ '--rnaseq_feature_usage', rnaseq_feature,
+ '--drug_feature_usage', 'both',
+ '--validation_ratio', '0.20',
+ # '--disjoint_drugs',
+ '--disjoint_cells',
+
+ # Network configuration ###################################
+ # Encoders for drug features and RNA sequence
+ '--gene_layer_dim', '1024',
+ '--gene_num_layers', '2',
+ '--gene_latent_dim', '512',
+
+ '--drug_layer_dim', '4096',
+ '--drug_num_layers', '2',
+ '--drug_latent_dim', '2048',
+
+ # Using autoencoder for drug/sequence encoder init
+ '--autoencoder_init',
+
+ # Drug response regression network
+ '--resp_layer_dim', '2048',
+ '--resp_num_layers_per_block', '2',
+ '--resp_num_blocks', '4',
+ '--resp_num_layers', '2',
+ '--resp_dropout', '0.0',
+ '--resp_activation', 'none',
+
+ # Cell line classification network(s)
+ '--cl_clf_layer_dim', '256',
+ '--cl_clf_num_layers', '2',
+
+ # Drug target family classification network
+ '--drug_target_layer_dim', '1024',
+ '--drug_target_num_layers', '2',
+
+ # Drug weighted QED regression network
+ '--drug_qed_layer_dim', '1024',
+ '--drug_qed_num_layers', '2',
+ '--drug_qed_activation', 'sigmoid',
+
+ # Training and validation parameters ######################
+ # Drug response regression training parameters
+ '--resp_loss_func', 'mse',
+ '--resp_opt', 'SGD',
+ '--resp_lr', '1e-5',
+
+ # Cell line classification training parameters
+ '--cl_clf_opt', 'SGD',
+ '--cl_clf_lr', '8e-3',
+
+ # Drug target family classification training parameters
+ '--drug_target_opt', 'SGD',
+ '--drug_target_lr', '2e-3',
+
+ # Drug weighted QED regression training parameters
+ '--drug_qed_loss_func', 'mse',
+ '--drug_qed_opt', 'SGD',
+ '--drug_qed_lr', '1e-2',
+
+ # Starting epoch for drug response validation
+ '--resp_val_start_epoch', '0',
+
+ # Early stopping based on R2 score of drug response
+ '--early_stop_patience', '20',
+
+ # Global/shared training parameters
+ '--l2_regularization', '1e-5',
+ '--lr_decay_factor', '0.98',
+ '--trn_batch_size', '32',
+ '--val_batch_size', '256',
+ '--max_num_batches', '1000',
+ '--max_num_epochs', '1000',
+
+ # Miscellaneous settings ##################################
+ # '--multi_gpu'
+ # '--no_cuda'
+ '--rand_state', '0', ]
+
+ runpy.run_module('uno_pytorch')
+
+ # module_finished = True
+ # except Exception as e:
+ # print('Encountering Exception %s' % e)
+ # print('Re-initiate a new run ...')
+
+ sys.stdout = tee.default_stdout()
diff --git a/Pilot1/SCRATCH/UnoMT/networks/functions/cl_clf_func.py b/Pilot1/SCRATCH/UnoMT/networks/functions/cl_clf_func.py
new file mode 100644
index 00000000..6b721a82
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/networks/functions/cl_clf_func.py
@@ -0,0 +1,104 @@
+"""
+ File Name: UnoPytorch/cl_clf_func.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 9/4/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+import torch
+import torch.utils.data
+import torch.nn as nn
+import torch.nn.functional as F
+
+
+def train_cl_clf(device: torch.device,
+
+ category_clf_net: nn.Module,
+ site_clf_net: nn.Module,
+ type_clf_net: nn.Module,
+ data_loader: torch.utils.data.DataLoader,
+
+ max_num_batches: int,
+ optimizer: torch.optim, ):
+
+ category_clf_net.train()
+ site_clf_net.train()
+ type_clf_net.train()
+
+ for batch_idx, (rnaseq, data_src, cl_site, cl_type, cl_category) \
+ in enumerate(data_loader):
+
+ if batch_idx >= max_num_batches:
+ break
+
+ rnaseq, data_src, cl_site, cl_type, cl_category = \
+ rnaseq.to(device), data_src.to(device), cl_site.to(device), \
+ cl_type.to(device), cl_category.to(device)
+
+ category_clf_net.zero_grad()
+ site_clf_net.zero_grad()
+ type_clf_net.zero_grad()
+
+ out_category = category_clf_net(rnaseq, data_src)
+ out_site = site_clf_net(rnaseq, data_src)
+ out_type = type_clf_net(rnaseq, data_src)
+
+ F.nll_loss(input=out_category, target=cl_category).backward()
+ F.nll_loss(input=out_site, target=cl_site).backward()
+ F.nll_loss(input=out_type, target=cl_type).backward()
+
+ optimizer.step()
+
+
+def valid_cl_clf(
+ device: torch.device,
+
+ category_clf_net: nn.Module,
+ site_clf_net: nn.Module,
+ type_clf_net: nn.Module,
+ data_loader: torch.utils.data.DataLoader, ):
+
+ category_clf_net.eval()
+ site_clf_net.eval()
+ type_clf_net.eval()
+
+ correct_category = 0
+ correct_site = 0
+ correct_type = 0
+
+ with torch.no_grad():
+ for rnaseq, data_src, cl_site, cl_type, cl_category in data_loader:
+
+ rnaseq, data_src, cl_site, cl_type, cl_category = \
+ rnaseq.to(device), data_src.to(device), cl_site.to(device), \
+ cl_type.to(device), cl_category.to(device)
+
+ out_category = category_clf_net(rnaseq, data_src)
+ out_site = site_clf_net(rnaseq, data_src)
+ out_type = type_clf_net(rnaseq, data_src)
+
+ pred_category = out_category.max(1, keepdim=True)[1]
+ pred_site = out_site.max(1, keepdim=True)[1]
+ pred_type = out_type.max(1, keepdim=True)[1]
+
+ correct_category += pred_category.eq(
+ cl_category.view_as(pred_category)).sum().item()
+ correct_site += pred_site.eq(
+ cl_site.view_as(pred_site)).sum().item()
+ correct_type += pred_type.eq(
+ cl_type.view_as(pred_type)).sum().item()
+
+ # Get overall accuracy
+ category_acc = 100. * correct_category / len(data_loader.dataset)
+ site_acc = 100. * correct_site / len(data_loader.dataset)
+ type_acc = 100. * correct_type / len(data_loader.dataset)
+
+ print('\tCell Line Classification: '
+ '\n\t\tCategory Accuracy: \t\t%5.2f%%; '
+ '\n\t\tSite Accuracy: \t\t\t%5.2f%%; '
+ '\n\t\tType Accuracy: \t\t\t%5.2f%%'
+ % (category_acc, site_acc, type_acc))
+
+ return category_acc, site_acc, type_acc
diff --git a/Pilot1/SCRATCH/UnoMT/networks/functions/drug_qed_func.py b/Pilot1/SCRATCH/UnoMT/networks/functions/drug_qed_func.py
new file mode 100644
index 00000000..ce5c1cc8
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/networks/functions/drug_qed_func.py
@@ -0,0 +1,86 @@
+"""
+ File Name: UnoPytorch/drug_qed_func.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 9/4/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+
+import numpy as np
+import torch
+import torch.nn as nn
+import torch.nn.functional as F
+from sklearn.metrics import r2_score
+
+
+def train_drug_qed(device: torch.device,
+
+ drug_qed_net: nn.Module,
+ data_loader: torch.utils.data.DataLoader,
+
+ max_num_batches: int,
+ loss_func: callable,
+ optimizer: torch.optim, ):
+
+ drug_qed_net.train()
+ total_loss = 0.
+ num_samples = 0
+
+ for batch_idx, (drug_feature, target) in enumerate(data_loader):
+
+ if batch_idx >= max_num_batches:
+ break
+
+ drug_feature, target = drug_feature.to(device), target.to(device)
+
+ drug_qed_net.zero_grad()
+ pred_target = drug_qed_net(drug_feature)
+
+ loss = loss_func(pred_target, target)
+
+ loss.backward()
+ optimizer.step()
+
+ num_samples += target.shape[0]
+ total_loss += loss.item() * target.shape[0]
+
+ print('\tDrug Weighted QED Regression Loss: %8.6f'
+ % (total_loss / num_samples))
+
+
+def valid_drug_qed(device: torch.device,
+
+ drug_qed_net: nn.Module,
+
+ data_loader: torch.utils.data.DataLoader, ):
+
+ drug_qed_net.eval()
+ mse, mae = 0., 0.
+ target_array, pred_array = np.array([]), np.array([])
+
+ with torch.no_grad():
+ for drug_feature, target in data_loader:
+
+ drug_feature, target = drug_feature.to(device), target.to(device)
+
+ pred_target = drug_qed_net(drug_feature)
+
+ num_samples = target.shape[0]
+ mse += F.mse_loss(pred_target, target).item() * num_samples
+ mae += F.l1_loss(pred_target, target).item() * num_samples
+
+ target_array = np.concatenate(
+ (target_array, target.cpu().numpy().flatten()))
+ pred_array = np.concatenate(
+ (pred_array, pred_target.cpu().numpy().flatten()))
+
+ mse /= len(data_loader.dataset)
+ mae /= len(data_loader.dataset)
+ r2 = r2_score(y_pred=pred_array, y_true=target_array)
+
+ print('\tDrug Weighted QED Regression\n'
+ '\t\tMSE: %8.6f \t MAE: %8.6f \t R2: %+4.2f' % (mse, mae, r2))
+
+ return mse, mae, r2
diff --git a/Pilot1/SCRATCH/UnoMT/networks/functions/drug_target_func.py b/Pilot1/SCRATCH/UnoMT/networks/functions/drug_target_func.py
new file mode 100644
index 00000000..3f276ebe
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/networks/functions/drug_target_func.py
@@ -0,0 +1,64 @@
+"""
+ File Name: UnoPytorch/drug_target_func.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 9/4/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+
+import torch
+import torch.nn as nn
+import torch.nn.functional as F
+
+
+def train_drug_target(device: torch.device,
+
+ drug_target_net: nn.Module,
+ data_loader: torch.utils.data.DataLoader,
+
+ max_num_batches: int,
+ optimizer: torch.optim, ):
+
+ drug_target_net.train()
+
+ for batch_idx, (drug_feature, target) in enumerate(data_loader):
+
+ if batch_idx >= max_num_batches:
+ break
+
+ drug_feature, target = drug_feature.to(device), target.to(device)
+
+ drug_target_net.zero_grad()
+ out_target = drug_target_net(drug_feature)
+ F.nll_loss(input=out_target, target=target).backward()
+ optimizer.step()
+
+
+def valid_drug_target(device: torch.device,
+
+ drug_target_net: nn.Module,
+ data_loader: torch.utils.data.DataLoader, ):
+
+ drug_target_net.eval()
+
+ correct_target = 0
+
+ with torch.no_grad():
+ for drug_feature, target in data_loader:
+
+ drug_feature, target = drug_feature.to(device), target.to(device)
+
+ out_target = drug_target_net(drug_feature)
+ pred_target = out_target.max(1, keepdim=True)[1]
+
+ correct_target += pred_target.eq(
+ target.view_as(pred_target)).sum().item()
+
+ # Get overall accuracy
+ target_acc = 100. * correct_target / len(data_loader.dataset)
+
+ print('\tDrug Target Family Classification Accuracy: %5.2f%%' % target_acc)
+
+ return target_acc
diff --git a/Pilot1/SCRATCH/UnoMT/networks/functions/resp_func.py b/Pilot1/SCRATCH/UnoMT/networks/functions/resp_func.py
new file mode 100644
index 00000000..8687c2b0
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/networks/functions/resp_func.py
@@ -0,0 +1,98 @@
+"""
+ File Name: UnoPytorch/resp_func.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 9/4/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+import numpy as np
+import torch
+import torch.nn as nn
+import torch.nn.functional as F
+from sklearn.metrics import r2_score
+
+
+def train_resp(device: torch.device,
+
+ resp_net: nn.Module,
+ data_loader: torch.utils.data.DataLoader,
+
+ max_num_batches: int,
+ loss_func: callable,
+ optimizer: torch.optim, ):
+
+ resp_net.train()
+ total_loss = 0.
+ num_samples = 0
+
+ for batch_idx, (rnaseq, drug_feature, conc, grth) \
+ in enumerate(data_loader):
+
+ if batch_idx >= max_num_batches:
+ break
+
+ rnaseq, drug_feature, conc, grth = \
+ rnaseq.to(device), drug_feature.to(device), \
+ conc.to(device), grth.to(device)
+ resp_net.zero_grad()
+
+ pred_growth = resp_net(rnaseq, drug_feature, conc)
+ loss = loss_func(pred_growth, grth)
+ loss.backward()
+ optimizer.step()
+
+ num_samples += conc.shape[0]
+ total_loss += loss.item() * conc.shape[0]
+
+ print('\tDrug Response Regression Loss: %8.2f'
+ % (total_loss / num_samples))
+
+
+def valid_resp(device: torch.device,
+
+ resp_net: nn.Module,
+ data_loaders: torch.utils.data.DataLoader, ):
+
+ resp_net.eval()
+
+ mse_list = []
+ mae_list = []
+ r2_list = []
+
+ print('\tDrug Response Regression:')
+
+ with torch.no_grad():
+ for val_loader in data_loaders:
+
+ mse, mae = 0., 0.
+ growth_array, pred_array = np.array([]), np.array([])
+
+ for rnaseq, drug_feature, conc, grth in val_loader:
+ rnaseq, drug_feature, conc, grth = \
+ rnaseq.to(device), drug_feature.to(device), \
+ conc.to(device), grth.to(device)
+ pred_growth = resp_net(rnaseq, drug_feature, conc)
+
+ num_samples = conc.shape[0]
+ mse += F.mse_loss(pred_growth, grth).item() * num_samples
+ mae += F.l1_loss(pred_growth, grth).item() * num_samples
+
+ growth_array = np.concatenate(
+ (growth_array, grth.cpu().numpy().flatten()))
+ pred_array = np.concatenate(
+ (pred_array, pred_growth.cpu().numpy().flatten()))
+
+ mse /= len(val_loader.dataset)
+ mae /= len(val_loader.dataset)
+ r2 = r2_score(y_pred=pred_array, y_true=growth_array)
+
+ mse_list.append(mse)
+ mae_list.append(mae)
+ r2_list.append(r2)
+
+ print('\t\t%-6s \t MSE: %8.2f \t MAE: %8.2f \t R2: %+4.2f' %
+ (val_loader.dataset.data_source, mse, mae, r2))
+
+ return mse_list, mae_list, r2_list
diff --git a/Pilot1/SCRATCH/UnoMT/networks/initialization/encoder_init.py b/Pilot1/SCRATCH/UnoMT/networks/initialization/encoder_init.py
new file mode 100644
index 00000000..8483cfe2
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/networks/initialization/encoder_init.py
@@ -0,0 +1,480 @@
+"""
+ File Name: UnoPytorch/encoder_init.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/16/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+import logging
+import copy
+import os
+
+import numpy as np
+import pandas as pd
+import torch
+import torch.nn.functional as F
+from sklearn.model_selection import train_test_split
+from torch.optim.lr_scheduler import LambdaLR
+from torch.utils.data import DataLoader
+
+from networks.structures.encoder_net import EncNet
+from utils.data_processing.cell_line_dataframes import get_rna_seq_df
+from utils.data_processing.drug_dataframes import get_drug_feature_df
+
+from utils.datasets.basic_dataset import DataFrameDataset
+from utils.miscellaneous.optimizer import get_optimizer
+from utils.miscellaneous.random_seeding import seed_random_state
+
+logger = logging.getLogger(__name__)
+
+
+def get_encoder(
+ model_path: str,
+ dataframe: pd.DataFrame,
+
+ # Autoencoder network configuration
+ autoencoder_init: bool,
+ layer_dim: int,
+ num_layers: int,
+ latent_dim: int,
+
+ # Major training parameters
+ ae_loss_func: str,
+ ae_opt: str,
+ ae_lr: float,
+ lr_decay_factor: float,
+ max_num_epochs: int,
+ early_stop_patience: int,
+
+ # Secondary training parameters
+ validation_ratio: float = 0.2,
+ trn_batch_size: int = 32,
+ val_batch_size: int = 1024,
+
+ # Miscellaneous
+ device: torch.device = torch.device('cuda'),
+ verbose: bool = True,
+ rand_state: int = 0, ):
+ """encoder = gene_encoder = get_encoder(./models/', dataframe,
+ True, 1000, 3, 100, 'mse', 'sgd', 1e-3, 0.98, 100, 10)
+
+ This function constructs, initializes and returns a feature encoder for
+ the given dataframe.
+
+ When parameter autoencoder_init is set to False, it simply construct and
+ return an encoder with simple initialization (nn.init.xavier_normal_).
+
+ When autoencoder_init is set to True, the function will return the
+ encoder part of an autoencoder trained on the given data. It will first
+ check if the model file exists. If not, it will start training with
+ given training hyper-parameters.
+
+ Note that the saved model in disk contains the whole autoencoder (
+ encoder and decoder). But the function only returns the encoder.
+
+ Also the dataframe should be processed before this function call.
+
+ Args:
+ model_path (str): path to model for loading (if exists) and
+ saving (for future usage).
+ dataframe (pd.DataFrame): dataframe for training and validation.
+
+ autoencoder_init (bool): indicator for using autoencoder as feature
+ encoder initialization method. If True, the function will
+ construct a autoencoder with symmetric encoder and decoder,
+ and then train it with part of dataframe while validating on
+ the rest, until early stopping is evoked or running out of epochs.
+ layer_dim (int): layer dimension for feature encoder.
+ num_layers (int): number of layers for feature encoder.
+ latent_dim (int): latent (output) space dimension for feature encoder.
+
+ ae_loss_func (str): loss function for autoencoder training. Select
+ between 'mse' and 'l1'.
+ ae_opt (str): optimizer for autoencoder training. Select between
+ 'SGD', 'Adam', and 'RMSprop'.
+ ae_lr (float): learning rate for autoencoder training.
+ lr_decay_factor (float): exponential learning rate decay factor.
+ max_num_epochs (int): maximum number of epochs allowed.
+ early_stop_patience (int): patience for early stopping. If the
+ validation loss does not increase for this many epochs, the
+ function returns the encoder part of the autoencoder, with the
+ best validation loss so far.
+
+ validation_ratio (float): (validation data size / overall data size).
+ trn_batch_size (int): batch size for training.
+ val_batch_size (int): batch size for validation.
+
+ device (torch.device): torch device indicating where to train:
+ either on CPU or GPU. Note that this function does not support
+ multi-GPU yet.
+ verbose (bool): indicator for training epoch log on terminal.
+ rand_state (int): random seed used for layer initialization,
+ training/validation splitting, and all other processes that
+ requires randomness.
+
+ Returns:
+ torch.nn.Module: encoder for features from given dataframe.
+ """
+
+ # If autoencoder initialization is not required, return a plain encoder
+ if not autoencoder_init:
+ return EncNet(input_dim=dataframe.shape[1],
+ layer_dim=layer_dim,
+ num_layers=num_layers,
+ latent_dim=latent_dim,
+ autoencoder=False).to(device).encoder
+
+ # Check if the model exists, load and return
+ if os.path.exists(model_path):
+ logger.debug('Loading existing autoencoder model from %s ...'
+ % model_path)
+
+ model = EncNet(input_dim=dataframe.shape[1],
+ layer_dim=layer_dim,
+ latent_dim=latent_dim,
+ num_layers=num_layers,
+ autoencoder=True).to(device)
+ model.load_state_dict(torch.load(model_path))
+ return model.encoder
+
+ logger.debug('Constructing autoencoder from dataframe ...')
+
+ # Setting up random seed for reproducible and deterministic results
+ seed_random_state(rand_state)
+
+ # Load dataframe, split and construct dataloaders #########################
+ trn_df, val_df = train_test_split(dataframe,
+ test_size=validation_ratio,
+ random_state=rand_state,
+ shuffle=True)
+ dataloader_kwargs = {
+ 'shuffle': 'True',
+ 'num_workers': 4 if device == torch.device('cuda') else 0,
+ 'pin_memory': True if device == torch.device('cuda') else False, }
+
+ trn_dataloader = DataLoader(DataFrameDataset(trn_df),
+ batch_size=trn_batch_size,
+ **dataloader_kwargs)
+
+ val_dataloader = DataLoader(DataFrameDataset(val_df),
+ batch_size=val_batch_size,
+ **dataloader_kwargs)
+
+ # Construct the network and get prepared for training #####################
+ autoencoder = EncNet(input_dim=dataframe.shape[1],
+ layer_dim=layer_dim,
+ latent_dim=latent_dim,
+ num_layers=num_layers,
+ autoencoder=True).to(device)
+ assert ae_loss_func.lower() == 'l1' or ae_loss_func.lower() == 'mse'
+ loss_func = F.l1_loss if ae_loss_func.lower() == 'l1' else F.mse_loss
+
+ optimizer = get_optimizer(opt_type=ae_opt,
+ networks=autoencoder,
+ learning_rate=ae_lr)
+ lr_decay = LambdaLR(optimizer, lr_lambda=lambda e: lr_decay_factor ** e)
+
+ # Train until max number of epochs is reached or early stopped ############
+ best_val_loss = np.inf
+ best_autoencoder = None
+ patience = 0
+
+ if verbose:
+ print('=' * 80)
+ print('Training log for autoencoder model (%s): ' % model_path)
+
+ for epoch in range(max_num_epochs):
+
+ lr_decay.step(epoch)
+
+ # Training loop for autoencoder
+ autoencoder.train()
+ trn_loss = 0.
+ for batch_idx, samples in enumerate(trn_dataloader):
+ samples = samples.to(device)
+ recon_samples = autoencoder(samples)
+ autoencoder.zero_grad()
+
+ loss = loss_func(input=recon_samples, target=samples)
+ loss.backward()
+ optimizer.step()
+
+ trn_loss += loss.item() * len(samples)
+ trn_loss /= len(trn_dataloader.dataset)
+
+ # Validation loop for autoencoder
+ autoencoder.eval()
+ val_loss = 0.
+ with torch.no_grad():
+ for samples in val_dataloader:
+ samples = samples.to(device)
+ recon_samples = autoencoder(samples)
+ loss = loss_func(input=recon_samples, target=samples)
+
+ val_loss += loss.item() * len(samples)
+ val_loss /= len(val_dataloader.dataset)
+
+ if verbose:
+ print('Epoch %4i: training loss: %.4f;\t validation loss: %.4f'
+ % (epoch + 1, trn_loss, val_loss))
+
+ # Save the model to memory if it achieves best validation loss
+ if val_loss < best_val_loss:
+ patience = 0
+ best_val_loss = val_loss
+ best_autoencoder = copy.deepcopy(autoencoder)
+ # Otherwise increase patience and check for early stopping
+ else:
+ patience += 1
+ if patience > early_stop_patience:
+ if verbose:
+ print('Evoking early stopping. Best validation loss %.4f.'
+ % best_val_loss)
+ break
+
+ # Store the best autoencoder and return it ################################
+ try:
+ os.makedirs(os.path.dirname(model_path))
+ except FileExistsError:
+ pass
+ torch.save(best_autoencoder.state_dict(), model_path)
+ return best_autoencoder.encoder
+
+
+def get_gene_encoder(
+ model_folder: str,
+ data_root: str,
+
+ # RNA sequence usage and scaling
+ rnaseq_feature_usage: str,
+ rnaseq_scaling: str,
+
+ # Autoencoder network configuration
+ autoencoder_init: bool,
+ layer_dim: int,
+ num_layers: int,
+ latent_dim: int,
+
+ # Training keyword parameters to be provided
+ training_kwarg: dict,
+
+ # Miscellaneous
+ device: torch.device = torch.device('cuda'),
+ verbose: bool = True,
+ rand_state: int = 0, ):
+ """gene_encoder = get_gene_encoder(./models/', './data/',
+ 'source_scale', 'std', True, 1000, 3, 100, training_kwarg_dict)
+
+ This function takes arguments about RNA sequence encoder and return the
+ corresponding encoders. It will execute one of the following based on
+ parameters and previous saved models:
+ * simply initialize a new encoder;
+ * load existing autoencoder and return the encoder part;
+ * train a new autoencoder and return the encoder part;
+
+ Note that this function requires existing dataframes of RNA sequence.
+
+ Args:
+ model_folder (str): path to the model folder.
+ data_root (str): path to data folder (root).
+
+ rnaseq_feature_usage (str): RNA sequence data used. Choose between
+ 'source_scale' and 'combat'.
+ rnaseq_scaling (str): Scaling method for RNA sequence data.
+
+ autoencoder_init (bool): indicator for using autoencoder as RNA
+ sequence encoder initialization method.
+ layer_dim (int): layer dimension for RNA sequence encoder.
+ num_layers (int): number of layers for RNA sequence encoder.
+ latent_dim (int): latent (output) space dimension for RNA sequence
+ encoder.
+
+ training_kwarg (dict): training parameters in dict format,
+ which contains all the training parameters in get_encoder
+ function. Please refer to get_encoder for more details.
+
+ device (torch.device): torch device indicating where to train:
+ either on CPU or GPU. Note that this function does not support
+ multi-GPU yet.
+ verbose (bool): indicator for training epoch log on terminal.
+ rand_state (int): random seed used for layer initialization,
+ training/validation splitting, and all other processes that
+ requires randomness.
+
+ Returns:
+ torch.nn.Module: encoder for RNA sequence dataframe.
+ """
+
+ gene_encoder_name = 'gene_net(%i*%i=>%i, %s, scaling=%s).pt' % \
+ (layer_dim, num_layers, latent_dim,
+ rnaseq_feature_usage, rnaseq_scaling)
+ gene_encoder_path = os.path.join(model_folder, gene_encoder_name)
+
+ rna_seq_df = get_rna_seq_df(data_root=data_root,
+ rnaseq_feature_usage=rnaseq_feature_usage,
+ rnaseq_scaling=rnaseq_scaling)
+ rna_seq_df.drop_duplicates(inplace=True)
+
+ return get_encoder(
+ model_path=gene_encoder_path,
+ dataframe=rna_seq_df,
+
+ autoencoder_init=autoencoder_init,
+ layer_dim=layer_dim,
+ num_layers=num_layers,
+ latent_dim=latent_dim,
+
+ **training_kwarg,
+
+ device=device,
+ verbose=verbose,
+ rand_state=rand_state, )
+
+
+def get_drug_encoder(
+ model_folder: str,
+ data_root: str,
+
+ # Drug feature usage and scaling
+ drug_feature_usage: str,
+ dscptr_scaling: str,
+ dscptr_nan_threshold: float,
+
+ # Autoencoder network configuration
+ autoencoder_init: bool,
+ layer_dim: int,
+ num_layers: int,
+ latent_dim: int,
+
+ # Training keyword parameters to be provided
+ training_kwarg: dict,
+
+ # Miscellaneous
+ device: torch.device = torch.device('cuda'),
+ verbose: bool = True,
+ rand_state: int = 0, ):
+ """drug_encoder = get_gene_encoder(./models/', './data/',
+ 'both', 'std', 0., True, 1000, 3, 100, training_kwarg_dict)
+
+ This function takes arguments about drug feature encoder and return the
+ corresponding encoders. It will execute one of the following based on
+ parameters and previous saved models:
+ * simply initialize a new encoder;
+ * load existing autoencoder and return the encoder part;
+ * train a new autoencoder and return the encoder part;
+
+ Note that this function requires existing dataframes of drug feature.
+
+
+ Args:
+ model_folder (str): path to the model folder.
+ data_root (str): path to data folder (root).
+
+ drug_feature_usage (str): Drug feature usage used. Choose between
+ 'fingerprint', 'descriptor', or 'both'.
+ dscptr_scaling (str): Scaling method for drug feature data.
+ dscptr_nan_threshold (float): ratio of NaN values allowed for drug
+ features. Unqualified columns and rows will be dropped.
+
+ autoencoder_init (bool): indicator for using autoencoder as drug
+ feature encoder initialization method.
+ layer_dim (int): layer dimension for drug feature encoder.
+ num_layers (int): number of layers for drug feature encoder.
+ latent_dim (int): latent (output) space dimension for drug feature
+ encoder.
+
+ training_kwarg (dict): training parameters in dict format,
+ which contains all the training parameters in get_encoder
+ function. Please refer to get_encoder for more details.
+
+ device (torch.device): torch device indicating where to train:
+ either on CPU or GPU. Note that this function does not support
+ multi-GPU yet.
+ verbose (bool): indicator for training epoch log on terminal.
+ rand_state (int): random seed used for layer initialization,
+ training/validation splitting, and all other processes that
+ requires randomness.
+
+ Returns:
+ torch.nn.Module: encoder for drug feature dataframe.
+ """
+
+ drug_encoder_name = 'drug_net(%i*%i=>%i, %s, descriptor_scaling=%s, ' \
+ 'nan_thresh=%.2f).pt' % \
+ (layer_dim, num_layers, latent_dim,
+ drug_feature_usage, dscptr_scaling,
+ dscptr_nan_threshold,)
+ drug_encoder_path = os.path.join(model_folder, drug_encoder_name)
+
+ drug_feature_df = get_drug_feature_df(
+ data_root=data_root,
+ drug_feature_usage=drug_feature_usage,
+ dscptr_scaling=dscptr_scaling,
+ dscptr_nan_thresh=dscptr_nan_threshold)
+
+ return get_encoder(
+ model_path=drug_encoder_path,
+ dataframe=drug_feature_df,
+
+ autoencoder_init=autoencoder_init,
+ layer_dim=layer_dim,
+ num_layers=num_layers,
+ latent_dim=latent_dim,
+
+ **training_kwarg,
+
+ device=device,
+ verbose=verbose,
+ rand_state=rand_state, )
+
+
+if __name__ == '__main__':
+ logging.basicConfig(level=logging.DEBUG)
+
+ # Test code for autoencoder with RNA sequence and drug features
+ ae_training_kwarg = {
+ 'ae_loss_func': 'mse',
+ 'ae_opt': 'sgd',
+ 'ae_lr': 0.2,
+ 'lr_decay_factor': 1.0,
+ 'max_num_epochs': 1000,
+ 'early_stop_patience': 50, }
+
+ gene_encoder = get_gene_encoder(
+ model_folder='../../models/',
+ data_root='../../data/',
+
+ rnaseq_feature_usage='source_scale',
+ rnaseq_scaling='std',
+
+ autoencoder_init=True,
+ layer_dim=1024,
+ num_layers=2,
+ latent_dim=512,
+
+ training_kwarg=ae_training_kwarg,
+
+ device=torch.device('cuda'),
+ verbose=True,
+ rand_state=0, )
+
+ drug_encoder = get_drug_encoder(
+ model_folder='../../models/',
+ data_root='../../data/',
+
+ drug_feature_usage='both',
+ dscptr_scaling='std',
+ dscptr_nan_threshold=0.0,
+
+ autoencoder_init=True,
+ layer_dim=4096,
+ num_layers=2,
+ latent_dim=2048,
+
+ training_kwarg=ae_training_kwarg,
+
+ device=torch.device('cuda'),
+ verbose=True,
+ rand_state=0, )
diff --git a/Pilot1/SCRATCH/UnoMT/networks/initialization/weight_init.py b/Pilot1/SCRATCH/UnoMT/networks/initialization/weight_init.py
new file mode 100644
index 00000000..870130e1
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/networks/initialization/weight_init.py
@@ -0,0 +1,30 @@
+"""
+ File Name: UnoPytorch/weight_init.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/13/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+
+import torch.nn as nn
+
+# TODO: more complex weight initialization function
+# * choice of initialization strategy
+# * choice of bias terms
+# * choice of different initialization for different types (Linear, Conv, etc.)
+
+
+def basic_weight_init(module: nn.Module):
+ """weight_init(model) or model.apply(weight_init)
+
+ This function initializes the weights of a module using xavier_normal.
+
+ Args:
+ module (nn.Module): PyTorch module to be initialized.
+ Returns:
+ None
+ """
+ if type(module) in [nn.Linear, ]:
+ nn.init.xavier_normal_(module.weight)
diff --git a/Pilot1/SCRATCH/UnoMT/networks/structures/classification_net.py b/Pilot1/SCRATCH/UnoMT/networks/structures/classification_net.py
new file mode 100644
index 00000000..75120a21
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/networks/structures/classification_net.py
@@ -0,0 +1,54 @@
+"""
+ File Name: UnoPytorch/classification_net.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/21/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+import torch
+import torch.nn as nn
+from networks.initialization.weight_init import basic_weight_init
+
+
+class ClfNet(nn.Module):
+
+ def __init__(self,
+ encoder: nn.Module,
+ input_dim: int,
+
+ condition_dim: int,
+ layer_dim: int,
+ num_layers: int,
+ num_classes: int):
+
+ super(ClfNet, self).__init__()
+
+ self.__encoder = encoder
+
+ self.__clf_net = nn.Sequential()
+
+ prev_dim = input_dim + condition_dim
+
+ for i in range(num_layers):
+
+ self.__clf_net.add_module('dense_%d' % i,
+ nn.Linear(prev_dim, layer_dim))
+ prev_dim = layer_dim
+ self.__clf_net.add_module('relu_%d' % i, nn.ReLU())
+
+ self.__clf_net.add_module('dense_%d' % num_layers,
+ nn.Linear(prev_dim, num_classes))
+ self.__clf_net.add_module('logsoftmax_%d' % num_layers,
+ nn.LogSoftmax(dim=1))
+
+ # Weight Initialization ###############################################
+ self.__clf_net.apply(basic_weight_init)
+
+ def forward(self, samples, conditions=None):
+ if conditions is None:
+ return self.__clf_net(self.__encoder(samples))
+ else:
+ return self.__clf_net(torch.cat((self.__encoder(samples),
+ conditions), dim=1))
diff --git a/Pilot1/SCRATCH/UnoMT/networks/structures/encoder_net.py b/Pilot1/SCRATCH/UnoMT/networks/structures/encoder_net.py
new file mode 100644
index 00000000..e0e9a03b
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/networks/structures/encoder_net.py
@@ -0,0 +1,83 @@
+"""
+ File Name: UnoPytorch/encoder_net.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/13/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+import torch.nn as nn
+from networks.initialization.weight_init import basic_weight_init
+
+
+class EncNet(nn.Module):
+
+ def __init__(self,
+ input_dim: int,
+ layer_dim: int,
+ num_layers: int,
+ latent_dim: int,
+ autoencoder: bool=True):
+
+ super(EncNet, self).__init__()
+
+ # Encoder #############################################################
+ self.encoder = nn.Sequential()
+
+ prev_dim = input_dim
+
+ for i in range(num_layers):
+
+ self.encoder.add_module('dense_%d' % i,
+ nn.Linear(prev_dim, layer_dim))
+ prev_dim = layer_dim
+ self.encoder.add_module('relu_%d' % i, nn.ReLU())
+
+ self.encoder.add_module('dense_%d' % num_layers,
+ nn.Linear(prev_dim, latent_dim))
+
+ # self.encoder.add_module('activation', nn.Tanh())
+
+ # Decoder #############################################################
+ if autoencoder:
+
+ self.decoder = nn.Sequential()
+
+ prev_dim = latent_dim
+
+ for i in range(num_layers):
+ self.decoder.add_module('dense_%d' % i,
+ nn.Linear(prev_dim, layer_dim))
+ prev_dim = layer_dim
+ self.decoder.add_module('relu_%d' % i, nn.ReLU())
+
+ self.decoder.add_module('dense_%d' % num_layers,
+ nn.Linear(prev_dim, input_dim))
+
+ else:
+ self.decoder = None
+
+ # Weight Initialization ###############################################
+ self.encoder.apply(basic_weight_init)
+ if self.decoder is not None:
+ self.decoder.apply(basic_weight_init)
+
+ def forward(self, samples):
+
+ if self.decoder is None:
+ return self.encoder(samples)
+ else:
+ return self.decoder(self.encoder(samples))
+
+
+if __name__ == '__main__':
+
+ ent = EncNet(
+ input_dim=100,
+ layer_dim=200,
+ latent_dim=20,
+ num_layers=2,
+ autoencoder=True,)
+
+ print(ent)
diff --git a/Pilot1/SCRATCH/UnoMT/networks/structures/regression_net.py b/Pilot1/SCRATCH/UnoMT/networks/structures/regression_net.py
new file mode 100644
index 00000000..67282bec
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/networks/structures/regression_net.py
@@ -0,0 +1,59 @@
+"""
+ File Name: UnoPytorch/regression_net.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 9/4/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+import torch
+import torch.nn as nn
+from networks.initialization.weight_init import basic_weight_init
+
+
+class RgsNet(nn.Module):
+
+ def __init__(self,
+ encoder: nn.Module,
+ input_dim: int,
+
+ condition_dim: int,
+ layer_dim: int,
+ num_layers: int,
+ activation: str):
+
+ super(RgsNet, self).__init__()
+
+ self.__encoder = encoder
+
+ self.__rgs_net = nn.Sequential()
+
+ prev_dim = input_dim + condition_dim
+
+ for i in range(num_layers):
+
+ self.__rgs_net.add_module('dense_%d' % i,
+ nn.Linear(prev_dim, layer_dim))
+ prev_dim = layer_dim
+ self.__rgs_net.add_module('relu_%d' % i, nn.ReLU())
+
+ self.__rgs_net.add_module('dense_%d' % num_layers,
+ nn.Linear(prev_dim, 1))
+
+ if activation.lower() == 'sigmoid':
+ self.__rgs_net.add_module('activation', nn.Sigmoid())
+ elif activation.lower() == 'tanh':
+ self.__rgs_net.add_module('activation', nn.Tanh())
+ else:
+ pass
+
+ # Weight Initialization ###############################################
+ self.__rgs_net.apply(basic_weight_init)
+
+ def forward(self, samples, conditions=None):
+ if conditions is None:
+ return self.__rgs_net(self.__encoder(samples))
+ else:
+ return self.__rgs_net(torch.cat((self.__encoder(samples),
+ conditions), dim=1))
diff --git a/Pilot1/SCRATCH/UnoMT/networks/structures/residual_block.py b/Pilot1/SCRATCH/UnoMT/networks/structures/residual_block.py
new file mode 100644
index 00000000..f20facd9
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/networks/structures/residual_block.py
@@ -0,0 +1,54 @@
+"""
+ File Name: UnoPytorch/residual_block.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/13/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+import torch.nn as nn
+from networks.initialization.weight_init import basic_weight_init
+
+
+class ResBlock(nn.Module):
+
+ def __init__(self,
+ layer_dim: int,
+ num_layers: int,
+ dropout: float):
+
+ super(ResBlock, self).__init__()
+
+ # Layer construction ##################################################
+ self.block = nn.Sequential()
+
+ for i in range(num_layers):
+
+ self.block.add_module('res_dense_%d' % i,
+ nn.Linear(layer_dim, layer_dim))
+
+ if dropout > 0.:
+ self.block.add_module('res_dropout_%d' % i,
+ nn.Dropout(dropout))
+
+ if i != (num_layers - 1):
+ self.block.add_module('res_relu_%d' % i, nn.ReLU())
+
+ self.activation = nn.ReLU()
+
+ # Weight Initialization ###############################################
+ self.block.apply(basic_weight_init)
+
+ def forward(self, x):
+ return self.activation(self.block(x) + x)
+
+
+if __name__ == '__main__':
+
+ res_block = ResBlock(
+ layer_dim=200,
+ num_layers=2,
+ dropout=0.2)
+
+ print(res_block)
diff --git a/Pilot1/SCRATCH/UnoMT/networks/structures/response_net.py b/Pilot1/SCRATCH/UnoMT/networks/structures/response_net.py
new file mode 100644
index 00000000..a5ed16ea
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/networks/structures/response_net.py
@@ -0,0 +1,86 @@
+"""
+ File Name: UnoPytorch/response_net.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/17/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+import torch
+import torch.nn as nn
+from networks.structures.residual_block import ResBlock
+from networks.initialization.weight_init import basic_weight_init
+
+
+class RespNet(nn.Module):
+
+ def __init__(self,
+ gene_latent_dim: int,
+ drug_latent_dim: int,
+
+ gene_encoder: nn.Module,
+ drug_encoder: nn.Module,
+
+ resp_layer_dim: int,
+ resp_num_layers_per_block: int,
+ resp_num_blocks: int,
+
+ resp_num_layers: int,
+
+ resp_dropout: float,
+ resp_activation: str):
+
+ super(RespNet, self).__init__()
+
+ self.__gene_encoder = gene_encoder
+ self.__drug_encoder = drug_encoder
+
+ # Layer construction ##################################################
+ # Network for response prediction
+ self.__resp_net = nn.Sequential()
+
+ # Reduce the dimension
+ self.__resp_net.add_module(
+ 'dense_0', nn.Linear(gene_latent_dim + drug_latent_dim + 1,
+ resp_layer_dim))
+
+ self.__resp_net.add_module('activation_0', nn.ReLU())
+
+ # Residual blocks
+ for i in range(resp_num_blocks):
+ self.__resp_net.add_module(
+ 'residual_block_%d' % i,
+ ResBlock(layer_dim=resp_layer_dim,
+ num_layers=resp_num_layers_per_block,
+ dropout=resp_dropout))
+
+ # Dense layers
+ for i in range(1, resp_num_layers + 1):
+ self.__resp_net.add_module('dense_%d' % i,
+ nn.Linear(resp_layer_dim,
+ resp_layer_dim))
+
+ if resp_dropout > 0.:
+ self.__resp_net.add_module('dropout_%d' % i,
+ nn.Dropout(resp_dropout))
+
+ self.__resp_net.add_module('res_relu_%d' % i, nn.ReLU())
+
+ # Last layer for regression
+ self.__resp_net.add_module('dense_out', nn.Linear(resp_layer_dim, 1))
+
+ if resp_activation.lower() == 'sigmoid':
+ self.__resp_net.add_module('activation', nn.Sigmoid())
+ elif resp_activation.lower() == 'tanh':
+ self.__resp_net.add_module('activation', nn.Tanh())
+ else:
+ pass
+
+ # Weight Initialization ###############################################
+ self.__resp_net.apply(basic_weight_init)
+
+ def forward(self, rnaseq, drug_feature, concentration):
+ return self.__resp_net(torch.cat((self.__gene_encoder(rnaseq),
+ self.__drug_encoder(drug_feature),
+ concentration), dim=1))
diff --git a/Pilot1/SCRATCH/UnoMT/uno_pytorch.py b/Pilot1/SCRATCH/UnoMT/uno_pytorch.py
new file mode 100644
index 00000000..b17e8f34
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/uno_pytorch.py
@@ -0,0 +1,691 @@
+"""
+ File Name: UnoPytorch/uno_pytorch.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/13/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+
+import argparse
+import json
+import time
+
+import numpy as np
+import torch
+import torch.nn as nn
+import torch.nn.functional as F
+from numpy.core.multiarray import ndarray
+from torch.optim.lr_scheduler import LambdaLR
+
+from networks.functions.cl_clf_func import train_cl_clf, valid_cl_clf
+from networks.functions.drug_qed_func import train_drug_qed, valid_drug_qed
+from networks.functions.drug_target_func import train_drug_target, \
+ valid_drug_target
+from networks.functions.resp_func import train_resp, valid_resp
+from networks.structures.classification_net import ClfNet
+from networks.structures.regression_net import RgsNet
+from networks.structures.response_net import RespNet
+from utils.data_processing.label_encoding import get_label_dict
+from utils.datasets.drug_qed_dataset import DrugQEDDataset
+from utils.datasets.drug_resp_dataset import DrugRespDataset
+from utils.datasets.cl_class_dataset import CLClassDataset
+from utils.data_processing.dataframe_scaling import SCALING_METHODS
+from networks.initialization.encoder_init import get_gene_encoder, \
+ get_drug_encoder
+from utils.datasets.drug_target_dataset import DrugTargetDataset
+from utils.miscellaneous.optimizer import get_optimizer
+from utils.miscellaneous.random_seeding import seed_random_state
+
+
+# Number of workers for dataloader. Too many workers might lead to process
+# hanging for PyTorch version 4.1. Set this number between 0 and 4.
+NUM_WORKER = 4
+DATA_ROOT = './data/'
+
+
+def main():
+ # Training settings and hyper-parameters
+ parser = argparse.ArgumentParser(
+ description='Multitasking Neural Network for Genes and Drugs')
+
+ # Dataset parameters ######################################################
+ # Training and validation data sources
+ parser.add_argument('--trn_src', type=str, required=True,
+ help='training source for drug response')
+ parser.add_argument('--val_srcs', type=str, required=True, nargs='+',
+ help='validation list of sources for drug response')
+
+ # Pre-processing for dataframes
+ parser.add_argument('--grth_scaling', type=str, default='std',
+ help='scaling method for drug response (growth)',
+ choices=SCALING_METHODS)
+ parser.add_argument('--dscptr_scaling', type=str, default='std',
+ help='scaling method for drug feature (descriptor)',
+ choices=SCALING_METHODS)
+ parser.add_argument('--rnaseq_scaling', type=str, default='std',
+ help='scaling method for RNA sequence',
+ choices=SCALING_METHODS)
+ parser.add_argument('--dscptr_nan_threshold', type=float, default=0.0,
+ help='ratio of NaN values allowed for drug descriptor')
+ parser.add_argument('--qed_scaling', type=str, default='none',
+ help='scaling method for drug weighted QED',
+ choices=SCALING_METHODS)
+
+ # Feature usage and partitioning settings
+ parser.add_argument('--rnaseq_feature_usage', type=str, default='combat',
+ help='RNA sequence data used',
+ choices=['source_scale', 'combat', ])
+ parser.add_argument('--drug_feature_usage', type=str, default='both',
+ help='drug features (fp and/or desc) used',
+ choices=['fingerprint', 'descriptor', 'both', ])
+ parser.add_argument('--validation_ratio', type=float, default=0.2,
+ help='ratio for validation dataset')
+ parser.add_argument('--disjoint_drugs', action='store_true',
+ help='disjoint drugs between train/validation')
+ parser.add_argument('--disjoint_cells', action='store_true',
+ help='disjoint cells between train/validation')
+
+ # Network configuration ###################################################
+ # Encoders for drug features and RNA sequence (LINCS 1000)
+ parser.add_argument('--gene_layer_dim', type=int, default=1024,
+ help='dimension of layers for RNA sequence')
+ parser.add_argument('--gene_latent_dim', type=int, default=256,
+ help='dimension of latent variable for RNA sequence')
+ parser.add_argument('--gene_num_layers', type=int, default=2,
+ help='number of layers for RNA sequence')
+
+ parser.add_argument('--drug_layer_dim', type=int, default=4096,
+ help='dimension of layers for drug feature')
+ parser.add_argument('--drug_latent_dim', type=int, default=1024,
+ help='dimension of latent variable for drug feature')
+ parser.add_argument('--drug_num_layers', type=int, default=2,
+ help='number of layers for drug feature')
+
+ # Using autoencoder for drug/sequence encoder initialization
+ parser.add_argument('--autoencoder_init', action='store_true',
+ help='indicator of autoencoder initialization for '
+ 'drug/RNA sequence feature encoder')
+
+ # Drug response regression network
+ parser.add_argument('--resp_layer_dim', type=int, default=1024,
+ help='dimension of layers for drug response block')
+ parser.add_argument('--resp_num_layers_per_block', type=int, default=2,
+ help='number of layers for drug response res block')
+ parser.add_argument('--resp_num_blocks', type=int, default=2,
+ help='number of residual blocks for drug response')
+ parser.add_argument('--resp_num_layers', type=int, default=2,
+ help='number of layers for drug response')
+ parser.add_argument('--resp_dropout', type=float, default=0.0,
+ help='dropout of residual blocks for drug response')
+ parser.add_argument('--resp_activation', type=str, default='none',
+ help='activation for response prediction output',
+ choices=['sigmoid', 'tanh', 'none'])
+
+ # Cell line classification network(s)
+ parser.add_argument('--cl_clf_layer_dim', type=int, default=256,
+ help='layer dimension for cell line classification')
+ parser.add_argument('--cl_clf_num_layers', type=int, default=1,
+ help='number of layers for cell line classification')
+
+ # Drug target family classification network
+ parser.add_argument('--drug_target_layer_dim', type=int, default=512,
+ help='dimension of layers for drug target prediction')
+ parser.add_argument('--drug_target_num_layers', type=int, default=2,
+ help='number of layers for drug target prediction')
+
+ # Drug weighted QED regression network
+ parser.add_argument('--drug_qed_layer_dim', type=int, default=512,
+ help='dimension of layers for drug QED prediction')
+ parser.add_argument('--drug_qed_num_layers', type=int, default=2,
+ help='number of layers for drug QED prediction')
+ parser.add_argument('--drug_qed_activation', type=str, default='none',
+ help='activation for drug QED prediction output',
+ choices=['sigmoid', 'tanh', 'none'])
+
+ # Training and validation parameters ######################################
+ # Drug response regression training parameters
+ parser.add_argument('--resp_loss_func', type=str, default='mse',
+ help='loss function for drug response regression',
+ choices=['mse', 'l1'])
+ parser.add_argument('--resp_opt', type=str, default='SGD',
+ help='optimizer for drug response regression',
+ choices=['SGD', 'RMSprop', 'Adam'])
+ parser.add_argument('--resp_lr', type=float, default=1e-5,
+ help='learning rate for drug response regression')
+
+ # Cell line classification training parameters
+ parser.add_argument('--cl_clf_opt', type=str, default='SGD',
+ help='optimizer for cell line classification',
+ choices=['SGD', 'RMSprop', 'Adam'])
+ parser.add_argument('--cl_clf_lr', type=float, default=1e-3,
+ help='learning rate for cell line classification')
+
+ # Drug target family classification training parameters
+ parser.add_argument('--drug_target_opt', type=str, default='SGD',
+ help='optimizer for drug target classification '
+ 'training',
+ choices=['SGD', 'RMSprop', 'Adam'])
+ parser.add_argument('--drug_target_lr', type=float, default=1e-3,
+ help='learning rate for drug target classification')
+
+ # Drug weighted QED regression training parameters
+ parser.add_argument('--drug_qed_loss_func', type=str, default='mse',
+ help='loss function for drug QED regression',
+ choices=['mse', 'l1'])
+ parser.add_argument('--drug_qed_opt', type=str, default='SGD',
+ help='optimizer for drug rQED regression',
+ choices=['SGD', 'RMSprop', 'Adam'])
+ parser.add_argument('--drug_qed_lr', type=float, default=1e-3,
+ help='learning rate for drug QED regression')
+
+ # Starting epoch for drug response validation
+ parser.add_argument('--resp_val_start_epoch', type=int, default=0,
+ help='starting epoch for drug response validation')
+
+ # Early stopping based on R2 score of drug response prediction
+ parser.add_argument('--early_stop_patience', type=int, default=5,
+ help='patience for early stopping based on drug '
+ 'response validation R2 scores ')
+
+ # Global/shared training parameters
+ parser.add_argument('--l2_regularization', type=float, default=1e-5,
+ help='L2 regularization for nn weights')
+ parser.add_argument('--lr_decay_factor', type=float, default=0.95,
+ help='decay factor for learning rate')
+ parser.add_argument('--trn_batch_size', type=int, default=32,
+ help='input batch size for training')
+ parser.add_argument('--val_batch_size', type=int, default=256,
+ help='input batch size for validation')
+ parser.add_argument('--max_num_batches', type=int, default=1000,
+ help='maximum number of batches per epoch')
+ parser.add_argument('--max_num_epochs', type=int, default=100,
+ help='maximum number of epochs')
+
+ # Miscellaneous settings ##################################################
+ parser.add_argument('--multi_gpu', action='store_true', default=False,
+ help='enables multiple GPU process')
+ parser.add_argument('--no_cuda', action='store_true', default=False,
+ help='disables CUDA training')
+ parser.add_argument('--rand_state', type=int, default=0,
+ help='random state of numpy/sklearn/pytorch')
+
+ args = parser.parse_args()
+ print('Training Arguments:\n' + json.dumps(vars(args), indent=4))
+
+ # Setting up random seed for reproducible and deterministic results
+ seed_random_state(args.rand_state)
+
+ # Computation device config (cuda or cpu)
+ use_cuda = not args.no_cuda and torch.cuda.is_available()
+ device = torch.device('cuda' if use_cuda else 'cpu')
+
+ # Data loaders for training/validation ####################################
+ dataloader_kwargs = {
+ 'timeout': 1,
+ 'shuffle': 'True',
+ # 'num_workers': multiprocessing.cpu_count() if use_cuda else 0,
+ 'num_workers': NUM_WORKER if use_cuda else 0,
+ 'pin_memory': True if use_cuda else False, }
+
+ # Drug response dataloaders for training/validation
+ drug_resp_dataset_kwargs = {
+ 'data_root': DATA_ROOT,
+ 'rand_state': args.rand_state,
+ 'summary': False,
+
+ 'int_dtype': np.int8,
+ 'float_dtype': np.float16,
+ 'output_dtype': np.float32,
+
+ 'grth_scaling': args.grth_scaling,
+ 'dscptr_scaling': args.dscptr_scaling,
+ 'rnaseq_scaling': args.rnaseq_scaling,
+ 'dscptr_nan_threshold': args.dscptr_nan_threshold,
+
+ 'rnaseq_feature_usage': args.rnaseq_feature_usage,
+ 'drug_feature_usage': args.drug_feature_usage,
+ 'validation_ratio': args.validation_ratio,
+ 'disjoint_drugs': args.disjoint_drugs,
+ 'disjoint_cells': args.disjoint_cells, }
+
+ drug_resp_trn_loader = torch.utils.data.DataLoader(
+ DrugRespDataset(data_src=args.trn_src,
+ training=True,
+ **drug_resp_dataset_kwargs),
+ batch_size=args.trn_batch_size,
+ **dataloader_kwargs)
+
+ # List of data loaders for different validation sets
+ drug_resp_val_loaders = [torch.utils.data.DataLoader(
+ DrugRespDataset(data_src=src,
+ training=False,
+ **drug_resp_dataset_kwargs),
+ batch_size=args.val_batch_size,
+ **dataloader_kwargs) for src in args.val_srcs]
+
+ # Cell line classification dataloaders for training/validation
+ cl_clf_dataset_kwargs = {
+ 'data_root': DATA_ROOT,
+ 'rand_state': args.rand_state,
+ 'summary': False,
+
+ 'int_dtype': np.int8,
+ 'float_dtype': np.float16,
+ 'output_dtype': np.float32,
+
+ 'rnaseq_scaling': args.rnaseq_scaling,
+
+ 'rnaseq_feature_usage': args.rnaseq_feature_usage,
+ 'validation_ratio': args.validation_ratio, }
+
+ cl_clf_trn_loader = torch.utils.data.DataLoader(
+ CLClassDataset(training=True,
+ **cl_clf_dataset_kwargs),
+ batch_size=args.trn_batch_size,
+ **dataloader_kwargs)
+
+ cl_clf_val_loader = torch.utils.data.DataLoader(
+ CLClassDataset(training=False,
+ **cl_clf_dataset_kwargs),
+ batch_size=args.val_batch_size,
+ **dataloader_kwargs)
+
+ # Drug target family classification dataloaders for training/validation
+ drug_target_dataset_kwargs = {
+ 'data_root': DATA_ROOT,
+ 'rand_state': args.rand_state,
+ 'summary': False,
+
+ 'int_dtype': np.int8,
+ 'float_dtype': np.float16,
+ 'output_dtype': np.float32,
+
+ 'dscptr_scaling': args.dscptr_scaling,
+ 'dscptr_nan_threshold': args.dscptr_nan_threshold,
+
+ 'drug_feature_usage': args.drug_feature_usage,
+ 'validation_ratio': args.validation_ratio, }
+
+ drug_target_trn_loader = torch.utils.data.DataLoader(
+ DrugTargetDataset(training=True,
+ **drug_target_dataset_kwargs),
+ batch_size=args.trn_batch_size,
+ **dataloader_kwargs)
+
+ drug_target_val_loader = torch.utils.data.DataLoader(
+ DrugTargetDataset(training=False,
+ **drug_target_dataset_kwargs),
+ batch_size=args.val_batch_size,
+ **dataloader_kwargs)
+
+ # Drug weighted QED regression dataloaders for training/validation
+ drug_qed_dataset_kwargs = {
+ 'data_root': DATA_ROOT,
+ 'rand_state': args.rand_state,
+ 'summary': False,
+
+ 'int_dtype': np.int8,
+ 'float_dtype': np.float16,
+ 'output_dtype': np.float32,
+
+ 'qed_scaling': args.qed_scaling,
+ 'dscptr_scaling': args.dscptr_scaling,
+ 'dscptr_nan_threshold': args.dscptr_nan_threshold,
+
+ 'drug_feature_usage': args.drug_feature_usage,
+ 'validation_ratio': args.validation_ratio, }
+
+ drug_qed_trn_loader = torch.utils.data.DataLoader(
+ DrugQEDDataset(training=True,
+ **drug_qed_dataset_kwargs),
+ batch_size=args.trn_batch_size,
+ **dataloader_kwargs)
+
+ drug_qed_val_loader = torch.utils.data.DataLoader(
+ DrugQEDDataset(training=False,
+ **drug_qed_dataset_kwargs),
+ batch_size=args.val_batch_size,
+ **dataloader_kwargs)
+
+ # Constructing and initializing neural networks ###########################
+ # Autoencoder training hyper-parameters
+ ae_training_kwarg = {
+ 'ae_loss_func': 'mse',
+ 'ae_opt': 'sgd',
+ 'ae_lr': 2e-1,
+ 'lr_decay_factor': 1.0,
+ 'max_num_epochs': 1000,
+ 'early_stop_patience': 50, }
+
+ encoder_kwarg = {
+ 'model_folder': './models/',
+ 'data_root': DATA_ROOT,
+
+ 'autoencoder_init': args.autoencoder_init,
+ 'training_kwarg': ae_training_kwarg,
+
+ 'device': device,
+ 'verbose': True,
+ 'rand_state': args.rand_state, }
+
+ # Get RNA sequence encoder
+ gene_encoder = get_gene_encoder(
+ rnaseq_feature_usage=args.rnaseq_feature_usage,
+ rnaseq_scaling=args.rnaseq_scaling,
+
+ layer_dim=args.gene_layer_dim,
+ num_layers=args.gene_num_layers,
+ latent_dim=args.gene_latent_dim,
+ **encoder_kwarg)
+
+ # Get drug feature encoder
+ drug_encoder = get_drug_encoder(
+ drug_feature_usage=args.drug_feature_usage,
+ dscptr_scaling=args.dscptr_scaling,
+ dscptr_nan_threshold=args.dscptr_nan_threshold,
+
+ layer_dim=args.drug_layer_dim,
+ num_layers=args.drug_num_layers,
+ latent_dim=args.drug_latent_dim,
+ **encoder_kwarg)
+
+ # Regressor for drug response
+ resp_net = RespNet(
+ gene_latent_dim=args.gene_latent_dim,
+ drug_latent_dim=args.drug_latent_dim,
+
+ gene_encoder=gene_encoder,
+ drug_encoder=drug_encoder,
+
+ resp_layer_dim=args.resp_layer_dim,
+ resp_num_layers_per_block=args.resp_num_layers_per_block,
+ resp_num_blocks=args.resp_num_blocks,
+ resp_num_layers=args.resp_num_layers,
+ resp_dropout=args.resp_dropout,
+
+ resp_activation=args.resp_activation).to(device)
+
+ print(resp_net)
+
+ # Sequence classifier for category, site, and type
+ cl_clf_net_kwargs = {
+ 'encoder': gene_encoder,
+ 'input_dim': args.gene_latent_dim,
+ 'condition_dim': len(get_label_dict(DATA_ROOT, 'data_src_dict.txt')),
+ 'layer_dim': args.cl_clf_layer_dim,
+ 'num_layers': args.cl_clf_num_layers, }
+
+ category_clf_net = ClfNet(
+ num_classes=len(get_label_dict(DATA_ROOT, 'category_dict.txt')),
+ **cl_clf_net_kwargs).to(device)
+ site_clf_net = ClfNet(
+ num_classes=len(get_label_dict(DATA_ROOT, 'site_dict.txt')),
+ **cl_clf_net_kwargs).to(device)
+ type_clf_net = ClfNet(
+ num_classes=len(get_label_dict(DATA_ROOT, 'type_dict.txt')),
+ **cl_clf_net_kwargs).to(device)
+
+ # Classifier for drug target family prediction
+ drug_target_net = ClfNet(
+ encoder=drug_encoder,
+ input_dim=args.drug_latent_dim,
+ condition_dim=0,
+ layer_dim=args.drug_target_layer_dim,
+ num_layers=args.drug_target_num_layers,
+ num_classes=len(get_label_dict(DATA_ROOT, 'drug_target_dict.txt'))).\
+ to(device)
+
+ # Regressor for drug weighted QED prediction
+ drug_qed_net = RgsNet(
+ encoder=drug_encoder,
+ input_dim=args.drug_latent_dim,
+ condition_dim=0,
+ layer_dim=args.drug_qed_layer_dim,
+ num_layers=args.drug_qed_num_layers,
+ activation=args.drug_qed_activation).to(device)
+
+ # Multi-GPU settings
+ if args.multi_gpu:
+ resp_net = nn.DataParallel(resp_net)
+ category_clf_net = nn.DataParallel(category_clf_net)
+ site_clf_net = nn.DataParallel(site_clf_net)
+ type_clf_net = nn.DataParallel(type_clf_net)
+ drug_target_net = nn.DataParallel(drug_target_net)
+ drug_qed_net = nn.DataParallel(drug_qed_net)
+
+ # Optimizers, learning rate decay, and miscellaneous ######################
+ resp_opt = get_optimizer(opt_type=args.resp_opt,
+ networks=resp_net,
+ learning_rate=args.resp_lr,
+ l2_regularization=args.l2_regularization)
+ cl_clf_opt = get_optimizer(opt_type=args.cl_clf_opt,
+ networks=[category_clf_net,
+ site_clf_net,
+ type_clf_net],
+ learning_rate=args.cl_clf_lr,
+ l2_regularization=args.l2_regularization)
+ drug_target_opt = get_optimizer(opt_type=args.drug_target_opt,
+ networks=drug_target_net,
+ learning_rate=args.drug_target_lr,
+ l2_regularization=args.l2_regularization)
+ drug_qed_opt = get_optimizer(opt_type=args.drug_qed_opt,
+ networks=drug_qed_net,
+ learning_rate=args.drug_qed_lr,
+ l2_regularization=args.l2_regularization)
+
+ resp_lr_decay = LambdaLR(optimizer=resp_opt,
+ lr_lambda=lambda e:
+ args.lr_decay_factor ** e)
+ cl_clf_lr_decay = LambdaLR(optimizer=cl_clf_opt,
+ lr_lambda=lambda e:
+ args.lr_decay_factor ** e)
+ drug_target_lr_decay = LambdaLR(optimizer=drug_target_opt,
+ lr_lambda=lambda e:
+ args.lr_decay_factor ** e)
+ drug_qed_lr_decay = LambdaLR(optimizer=drug_qed_opt,
+ lr_lambda=lambda e:
+ args.lr_decay_factor ** e)
+
+ resp_loss_func = F.l1_loss if args.resp_loss_func == 'l1' \
+ else F.mse_loss
+ drug_qed_loss_func = F.l1_loss if args.drug_qed_loss_func == 'l1' \
+ else F.mse_loss
+
+ # Training/validation loops ###############################################
+ val_cl_clf_acc = []
+ val_drug_target_acc = []
+ val_drug_qed_mse, val_drug_qed_mae, val_drug_qed_r2 = [], [], []
+ val_resp_mse, val_resp_mae, val_resp_r2 = [], [], []
+ best_r2 = -np.inf
+ patience = 0
+ start_time = time.time()
+
+ # Early stopping is decided on the validation set with the same
+ # data source as the training dataloader
+ val_index = 0
+ for idx, loader in enumerate(drug_resp_val_loaders):
+ if loader.dataset.data_source == args.trn_src:
+ val_index = idx
+
+ for epoch in range(args.max_num_epochs):
+
+ print('=' * 80 + '\nTraining Epoch %3i:' % (epoch + 1))
+ epoch_start_time = time.time()
+ resp_lr_decay.step(epoch)
+ cl_clf_lr_decay.step(epoch)
+ drug_target_lr_decay.step(epoch)
+ drug_qed_lr_decay.step(epoch)
+
+ # Training cell line classifier
+ train_cl_clf(device=device,
+ category_clf_net=category_clf_net,
+ site_clf_net=site_clf_net,
+ type_clf_net=type_clf_net,
+ data_loader=cl_clf_trn_loader,
+ max_num_batches=args.max_num_batches,
+ optimizer=cl_clf_opt)
+
+ # Training drug target classifier
+ train_drug_target(device=device,
+ drug_target_net=drug_target_net,
+ data_loader=drug_target_trn_loader,
+ max_num_batches=args.max_num_batches,
+ optimizer=drug_target_opt)
+
+ # Training drug weighted QED regressor
+ train_drug_qed(device=device,
+ drug_qed_net=drug_qed_net,
+ data_loader=drug_qed_trn_loader,
+ max_num_batches=args.max_num_batches,
+ loss_func=drug_qed_loss_func,
+ optimizer=drug_qed_opt)
+
+ # Training drug response regressor
+ train_resp(device=device,
+ resp_net=resp_net,
+ data_loader=drug_resp_trn_loader,
+ max_num_batches=args.max_num_batches,
+ loss_func=resp_loss_func,
+ optimizer=resp_opt)
+
+ print('\nValidation Results:')
+
+ if epoch >= args.resp_val_start_epoch:
+
+ # Validating cell line classifier
+ cl_category_acc, cl_site_acc, cl_type_acc = \
+ valid_cl_clf(device=device,
+ category_clf_net=category_clf_net,
+ site_clf_net=site_clf_net,
+ type_clf_net=type_clf_net,
+ data_loader=cl_clf_val_loader, )
+ val_cl_clf_acc.append([cl_category_acc, cl_site_acc, cl_type_acc])
+
+ # Validating drug target classifier
+ drug_target_acc = \
+ valid_drug_target(device=device,
+ drug_target_net=drug_target_net,
+ data_loader=drug_target_val_loader)
+ val_drug_target_acc.append(drug_target_acc)
+
+ # Validating drug weighted QED regressor
+ drug_qed_mse, drug_qed_mae, drug_qed_r2 = \
+ valid_drug_qed(device=device,
+ drug_qed_net=drug_qed_net,
+ data_loader=drug_qed_val_loader)
+ val_drug_qed_mse.append(drug_qed_mse)
+ val_drug_qed_mae.append(drug_qed_mae)
+ val_drug_qed_r2.append(drug_qed_r2)
+
+ # Validating drug response regressor
+ resp_mse, resp_mae, resp_r2 = \
+ valid_resp(device=device,
+ resp_net=resp_net,
+ data_loaders=drug_resp_val_loaders)
+
+ # Save the validation results in nested list
+ val_resp_mse.append(resp_mse)
+ val_resp_mae.append(resp_mae)
+ val_resp_r2.append(resp_r2)
+
+ # Record the best R2 score (same data source)
+ # and check for early stopping if no improvement for epochs
+ if resp_r2[val_index] > best_r2:
+ patience = 0
+ best_r2 = resp_r2[val_index]
+ else:
+ patience += 1
+ if patience >= args.early_stop_patience:
+ print('Validation results does not improve for %d epochs ... '
+ 'invoking early stopping.' % patience)
+ break
+
+ print('Epoch Running Time: %.1f Seconds.'
+ % (time.time() - epoch_start_time))
+
+ val_cl_clf_acc = np.array(val_cl_clf_acc).reshape(-1, 3)
+ # val_drug_target_acc = np.array(val_drug_target_acc)
+ # val_drug_qed_mse = np.array(val_drug_qed_mse)
+ # val_resp_mae = np.array(val_resp_mae)
+ # val_resp_r2 = np.array(val_resp_r2)
+ val_resp_mse, val_resp_mae, val_resp_r2 = \
+ np.array(val_resp_mse).reshape(-1, len(args.val_srcs)), \
+ np.array(val_resp_mae).reshape(-1, len(args.val_srcs)), \
+ np.array(val_resp_r2).reshape(-1, len(args.val_srcs))
+
+ print('Program Running Time: %.1f Seconds.' % (time.time() - start_time))
+
+ # Print overall validation results
+ print('=' * 80)
+ print('Overall Validation Results:\n')
+
+ print('\tBest Results from Different Models (Epochs):')
+ # Print best accuracy for cell line classifiers
+ clf_targets = ['Cell Line Categories',
+ 'Cell Line Sites',
+ 'Cell Line Types', ]
+ best_acc = np.amax(val_cl_clf_acc, axis=0)
+ best_acc_epochs = np.argmax(val_cl_clf_acc, axis=0)
+
+ for index, clf_target in enumerate(clf_targets):
+ print('\t\t%-24s Best Accuracy: %.3f%% (Epoch = %3d)'
+ % (clf_target, best_acc[index], best_acc_epochs[index] + 1))
+
+ # Print best predictions for drug classifiers and regressor
+ print('\t\tDrug Target Family \t Best Accuracy: %.3f%% (Epoch = %3d)'
+ % (np.max(val_drug_target_acc),
+ (np.argmax(val_drug_target_acc) + 1)))
+
+ print('\t\tDrug Weighted QED \t Best R2 Score: %+6.4f '
+ '(Epoch = %3d, MSE = %8.6f, MAE = %8.6f)'
+ % (np.max(val_drug_qed_r2),
+ (np.argmax(val_drug_qed_r2) + 1),
+ val_drug_qed_mse[np.argmax(val_drug_qed_r2)],
+ val_drug_qed_mae[np.argmax(val_drug_qed_r2)]))
+
+ # Print best R2 scores for drug response regressor
+ val_data_sources = \
+ [loader.dataset.data_source for loader in drug_resp_val_loaders]
+ best_r2 = np.amax(val_resp_r2, axis=0)
+ best_r2_epochs = np.argmax(val_resp_r2, axis=0)
+
+ for index, data_source in enumerate(val_data_sources):
+ print('\t\t%-6s \t Best R2 Score: %+6.4f '
+ '(Epoch = %3d, MSE = %8.2f, MAE = %6.2f)'
+ % (data_source, best_r2[index],
+ best_r2_epochs[index] + args.resp_val_start_epoch + 1,
+ val_resp_mse[best_r2_epochs[index], index],
+ val_resp_mae[best_r2_epochs[index], index]))
+
+ # Print best epoch and all the corresponding validation results
+ # Picking the best epoch using R2 score from same data source
+ best_epoch = val_resp_r2[:, val_index].argmax()
+ print('\n\tBest Results from the Same Model (Epoch = %3d):'
+ % (best_epoch + 1))
+ for index, clf_target in enumerate(clf_targets):
+ print('\t\t%-24s Accuracy: %.3f%%'
+ % (clf_target, val_cl_clf_acc[best_epoch, index]))
+
+ # Print best predictions for drug classifiers and regressor
+ print('\t\tDrug Target Family \t Accuracy: %.3f%% '
+ % (val_drug_target_acc[best_epoch]))
+
+ print('\t\tDrug Weighted QED \t R2 Score: %+6.4f '
+ '(MSE = %8.6f, MAE = %6.6f)'
+ % (val_drug_qed_r2[best_epoch],
+ val_drug_qed_mse[best_epoch],
+ val_drug_qed_mae[best_epoch]))
+
+ for index, data_source in enumerate(val_data_sources):
+ print('\t\t%-6s \t R2 Score: %+6.4f '
+ '(MSE = %8.2f, MAE = %6.2f)'
+ % (data_source,
+ val_resp_r2[best_epoch, index],
+ val_resp_mse[best_epoch, index],
+ val_resp_mae[best_epoch, index]))
+
+
+# Use ./launcher.py for more convenient calling and logging
+main()
diff --git a/Pilot1/SCRATCH/UnoMT/utils/data_processing/cell_line_dataframes.py b/Pilot1/SCRATCH/UnoMT/utils/data_processing/cell_line_dataframes.py
new file mode 100644
index 00000000..b193a900
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/data_processing/cell_line_dataframes.py
@@ -0,0 +1,209 @@
+"""
+ File Name: UnoPytorch/cell_line_dataframes.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 9/4/18
+ Python Version: 3.6.6
+ File Description:
+ This file takes care of all the dataframes related cell lines.
+"""
+import os
+import logging
+
+import numpy as np
+import pandas as pd
+
+from utils.data_processing.dataframe_scaling import scale_dataframe
+from utils.data_processing.label_encoding import encode_label_to_int
+from utils.miscellaneous.file_downloading import download_files
+
+
+logger = logging.getLogger(__name__)
+
+# Folders for raw/processed data
+RAW_FOLDER = './raw/'
+PROC_FOLDER = './processed/'
+
+# All the filenames related to cell lines
+CL_METADATA_FILENAME = 'combined_cl_metadata'
+RNASEQ_SOURCE_SCALE_FILENAME = 'combined_rnaseq_data_lincs1000_source_scale'
+RNASEQ_COMBAT_FILENAME = 'combined_rnaseq_data_lincs1000_combat'
+
+
+def get_rna_seq_df(data_root: str,
+ rnaseq_feature_usage: str,
+ rnaseq_scaling: str,
+ float_dtype: type = np.float32):
+ """df = get_rna_seq_df('./data/', 'source_scale', 'std')
+
+ This function loads the RNA sequence file, process it and return
+ as a dataframe. The processing includes:
+ * remove the '-' in cell line names;
+ * remove duplicate indices;
+ * scaling all the sequence features accordingly;
+ * convert data types for more compact structure;
+
+ Note that if the dataframe is already stored in the processed folder,
+ the function simply read from file and return after converting dtypes.
+
+ Args:
+ data_root (str): path to the data root folder.
+ rnaseq_feature_usage (str): feature usage indicator, Choose between
+ 'source_scale' and 'combat'.
+ rnaseq_scaling (str): scaling strategy for RNA sequence.
+ float_dtype (float): int dtype for storage in RAM.
+
+ Returns:
+ pd.DataFrame: processed RNA sequence dataframe.
+ """
+
+ df_filename = 'rnaseq_df(%s, scaling=%s).pkl' \
+ % (rnaseq_feature_usage, rnaseq_scaling)
+ df_path = os.path.join(data_root, PROC_FOLDER, df_filename)
+
+ # If the dataframe already exists, load and continue ######################
+ if os.path.exists(df_path):
+ df = pd.read_pickle(df_path)
+
+ # Otherwise load from raw files, process it and save ######################
+ else:
+ logger.debug('Processing RNA sequence dataframe ... ')
+
+ if rnaseq_feature_usage == 'source_scale':
+ raw_data_filename = RNASEQ_SOURCE_SCALE_FILENAME
+ elif rnaseq_feature_usage == 'combat':
+ raw_data_filename = RNASEQ_COMBAT_FILENAME
+ else:
+ logger.error('Unknown RNA feature %s.' % rnaseq_feature_usage,
+ exc_info=True)
+ raise ValueError('RNA feature usage must be one of '
+ '\'source_scale\' or \'combat\'.')
+
+ # Download the raw file if not exist
+ download_files(filenames=raw_data_filename,
+ target_folder=os.path.join(data_root, RAW_FOLDER))
+
+ df = pd.read_csv(
+ os.path.join(data_root, RAW_FOLDER, raw_data_filename),
+ sep='\t',
+ header=0,
+ index_col=0)
+
+ # Delete '-', which could be inconsistent between seq and meta
+ df.index = df.index.str.replace('-', '')
+
+ # Note that after this name changing, some rows will have the same
+ # name like 'GDSC.TT' and 'GDSC.T-T', but they are actually the same
+ # Drop the duplicates for consistency
+ print(df.shape)
+ df = df[~df.index.duplicated(keep='first')]
+ print(df.shape)
+
+ # Scaling the descriptor with given scaling method
+ df = scale_dataframe(df, rnaseq_scaling)
+
+ # Convert data type into generic python types
+ df = df.astype(float)
+
+ # save to disk for future usage
+ try:
+ os.makedirs(os.path.join(data_root, PROC_FOLDER))
+ except FileExistsError:
+ pass
+ df.to_pickle(df_path)
+
+ # Convert the dtypes for a more efficient, compact dataframe ##############
+ df = df.astype(float_dtype)
+ return df
+
+
+def get_cl_meta_df(data_root: str,
+ int_dtype: type = np.int8):
+ """df = get_cl_meta_df('./data/')
+
+ This function loads the metadata for cell lines, process it and return
+ as a dataframe. The processing includes:
+ * change column names to ['data_src', 'site', 'type', 'category'];
+ * remove the '-' in cell line names;
+ * convert data types for more compact structure;
+
+ Note that if the dataframe is already stored in the processed folder,
+ the function simply read from file and return after converting dtypes.
+
+ Args:
+ data_root (str): path to the data root folder.
+ int_dtype (type): int dtype for storage in RAM.
+
+ Returns:
+ pd.DataFrame: processed cell line metadata dataframe.
+ """
+
+ df_filename = 'cl_meta_df.pkl'
+ df_path = os.path.join(data_root, PROC_FOLDER, df_filename)
+
+ # If the dataframe already exists, load and continue ######################
+ if os.path.exists(df_path):
+ df = pd.read_pickle(df_path)
+
+ # Otherwise load from raw files, process it and save ######################
+ else:
+ logger.debug('Processing cell line meta dataframe ... ')
+
+ # Download the raw file if not exist
+ download_files(filenames=CL_METADATA_FILENAME,
+ target_folder=os.path.join(data_root, RAW_FOLDER))
+
+ df = pd.read_csv(
+ os.path.join(data_root, RAW_FOLDER, CL_METADATA_FILENAME),
+ sep='\t',
+ header=0,
+ index_col=0,
+ usecols=['sample_name',
+ 'dataset',
+ 'simplified_tumor_site',
+ 'simplified_tumor_type',
+ 'sample_category'],
+ dtype=str)
+
+ # Renaming columns for shorter and better column names
+ df.index.names = ['sample']
+ df.columns = ['data_src', 'site', 'type', 'category']
+
+ # Delete '-', which could be inconsistent between seq and meta
+ print(df.shape)
+ df.index = df.index.str.replace('-', '')
+ print(df.shape)
+
+ # Convert all the categorical data from text to numeric
+ columns = df.columns
+ dict_names = [i + '_dict.txt' for i in columns]
+ for col, dict_name in zip(columns, dict_names):
+ df[col] = encode_label_to_int(data_root=data_root,
+ dict_name=dict_name,
+ labels=df[col])
+
+ # Convert data type into generic python types
+ df = df.astype(int)
+
+ # save to disk for future usage
+ try:
+ os.makedirs(os.path.join(data_root, PROC_FOLDER))
+ except FileExistsError:
+ pass
+ df.to_pickle(df_path)
+
+ df = df.astype(int_dtype)
+ return df
+
+
+if __name__ == '__main__':
+
+ logging.basicConfig(level=logging.DEBUG)
+
+ print('=' * 80 + '\nRNA sequence dataframe head:')
+ print(get_rna_seq_df(data_root='../../data/',
+ rnaseq_feature_usage='source_scale',
+ rnaseq_scaling='std').head())
+
+ print('=' * 80 + '\nCell line metadata dataframe head:')
+ print(get_cl_meta_df(data_root='../../data/').head())
diff --git a/Pilot1/SCRATCH/UnoMT/utils/data_processing/dataframe_scaling.py b/Pilot1/SCRATCH/UnoMT/utils/data_processing/dataframe_scaling.py
new file mode 100644
index 00000000..84d096ff
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/data_processing/dataframe_scaling.py
@@ -0,0 +1,52 @@
+"""
+ File Name: UnoPytorch/dataframe_scaling.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/13/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+
+import logging
+import pandas as pd
+from sklearn.preprocessing import StandardScaler, MinMaxScaler
+
+
+logger = logging.getLogger(__name__)
+SCALING_METHODS = ['none', 'std', 'minmax']
+
+
+def scale_dataframe(dataframe: pd.DataFrame,
+ scaling_method: str,):
+ """new_df = dataframe_scaling(old_df, 'std')
+
+ Scaling features in dataframe according to specific scaling strategy.
+ TODO: More scaling options and selective feature(col) scaling for dataframe.
+
+ Args:
+ dataframe (pandas.Dataframe): dataframe to be scaled.
+ scaling_method (str): 'std', 'minmax', etc.
+
+ Returns:
+ pandas.Dataframe: scaled dataframe.
+ """
+ scaling_method = scaling_method.lower()
+
+ if scaling_method.lower() == 'none':
+ return dataframe
+ elif scaling_method.lower() == 'std':
+ scaler = StandardScaler()
+ elif scaling_method.lower() == 'minmax':
+ scaler = MinMaxScaler()
+ else:
+ logger.error('Unknown scaling method %s' % scaling_method,
+ exc_info=True)
+ return dataframe
+
+ if len(dataframe.shape) == 1:
+ dataframe = scaler.fit_transform(dataframe.values.reshape(-1, 1))
+ else:
+ dataframe[:] = scaler.fit_transform(dataframe[:])
+
+ return dataframe
diff --git a/Pilot1/SCRATCH/UnoMT/utils/data_processing/drug_dataframes.py b/Pilot1/SCRATCH/UnoMT/utils/data_processing/drug_dataframes.py
new file mode 100644
index 00000000..67288256
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/data_processing/drug_dataframes.py
@@ -0,0 +1,376 @@
+"""
+ File Name: UnoPytorch/drug_dataframes.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 9/4/18
+ Python Version: 3.6.6
+ File Description:
+ This file takes care of all the dataframes related drug features.
+"""
+import os
+import logging
+import numpy as np
+import pandas as pd
+
+from utils.data_processing.dataframe_scaling import scale_dataframe
+from utils.data_processing.label_encoding import encode_label_to_int
+from utils.miscellaneous.file_downloading import download_files
+
+
+logger = logging.getLogger(__name__)
+
+# Folders for raw/processed data
+RAW_FOLDER = './raw/'
+PROC_FOLDER = './processed/'
+
+# All the filenames related to the drug features
+ECFP_FILENAME = 'pan_drugs_dragon7_ECFP.tsv'
+PFP_FILENAME = 'pan_drugs_dragon7_PFP.tsv'
+DSCPTR_FILENAME = 'pan_drugs_dragon7_descriptors.tsv'
+# Drug property file. Does not exist on FTP server.
+DRUG_PROP_FILENAME = 'combined.panther.targets'
+
+# Use only the following target families for classification
+TGT_FAMS = ['transferase', 'oxidoreductase', 'signaling molecule',
+ 'nucleic acid binding', 'enzyme modulator', 'hydrolase',
+ 'receptor', 'transporter', 'transcription factor', 'chaperone']
+
+
+def get_drug_fgpt_df(data_root: str,
+ int_dtype: type = np.int8):
+ """df = get_drug_fgpt_df('./data/')
+
+ This function loads two drug fingerprint files, join them as one
+ dataframe, convert them to int_dtype and return.
+
+ Note that if the dataframe is already stored in the processed folder,
+ the function simply read from file and return after converting dtypes.
+
+ Args:
+ data_root (str): path to the data root folder.
+ int_dtype (type): int dtype for storage in RAM.
+
+ Returns:
+ pd.DataFrame: processed drug fingerprint dataframe.
+ """
+
+ df_filename = 'drug_fgpt_df.pkl'
+ df_path = os.path.join(data_root, PROC_FOLDER, df_filename)
+
+ # If the dataframe already exists, load and continue ######################
+ if os.path.exists(df_path):
+ df = pd.read_pickle(df_path)
+
+ # Otherwise load from raw files, process it and save ######################
+ else:
+ logger.debug('Processing drug fingerprint dataframe ... ')
+
+ # Download the raw file if not exist
+ download_files(filenames=[ECFP_FILENAME, PFP_FILENAME],
+ target_folder=os.path.join(data_root, RAW_FOLDER))
+
+ ecfp_df = pd.read_csv(
+ os.path.join(data_root, RAW_FOLDER, ECFP_FILENAME),
+ sep='\t',
+ header=None,
+ index_col=0,
+ skiprows=[0, ])
+
+ pfp_df = pd.read_csv(
+ os.path.join(data_root, RAW_FOLDER, PFP_FILENAME),
+ sep='\t',
+ header=None,
+ index_col=0,
+ skiprows=[0, ])
+
+ df = pd.concat([ecfp_df, pfp_df], axis=1, join='inner')
+
+ # Convert data type into generic python types
+ df = df.astype(int)
+
+ # save to disk for future usage
+ try:
+ os.makedirs(os.path.join(data_root, PROC_FOLDER))
+ except FileExistsError:
+ pass
+ df.to_pickle(df_path)
+
+ # Convert the dtypes for a more efficient, compact dataframe ##############
+ df = df.astype(int_dtype)
+ return df
+
+
+def get_drug_dscptr_df(data_root: str,
+ dscptr_scaling: str,
+ dscptr_nan_thresh: float,
+ float_dtype: type = np.float32):
+ """df = get_drug_dscptr_df('./data/', 'std', 0.0)
+
+ This function loads the drug descriptor file, process it and return
+ as a dataframe. The processing includes:
+ * removing columns (features) and rows (drugs) that have exceeding
+ ratio of NaN values comparing to nan_thresh;
+ * scaling all the descriptor features accordingly;
+ * convert data types for more compact structure;
+
+ Note that if the dataframe is already stored in the processed folder,
+ the function simply read from file and return after converting dtypes.
+
+ Args:
+ data_root (str): path to the data root folder.
+ dscptr_scaling (str): scaling strategy for all descriptor features.
+ dscptr_nan_thresh (float): threshold ratio of NaN values.
+ float_dtype (float): float dtype for storage in RAM.
+
+ Returns:
+ pd.DataFrame: processed drug descriptor dataframe.
+ """
+
+ df_filename = 'drug_dscptr_df(scaling=%s, nan_thresh=%.2f).pkl' \
+ % (dscptr_scaling, dscptr_nan_thresh)
+ df_path = os.path.join(data_root, PROC_FOLDER, df_filename)
+
+ # If the dataframe already exists, load and continue ######################
+ if os.path.exists(df_path):
+ df = pd.read_pickle(df_path)
+
+ # Otherwise load from raw files, process it and save ######################
+ else:
+ logger.debug('Processing drug descriptor dataframe ... ')
+
+ # Download the raw file if not exist
+ download_files(filenames=DSCPTR_FILENAME,
+ target_folder=os.path.join(data_root, RAW_FOLDER))
+
+ df = pd.read_csv(
+ os.path.join(data_root, RAW_FOLDER, DSCPTR_FILENAME),
+ sep='\t',
+ header=0,
+ index_col=0,
+ na_values='na')
+
+ # Drop NaN values if the percentage of NaN exceeds nan_threshold
+ # Note that columns (features) are dropped first, and then rows (drugs)
+ valid_thresh = 1.0 - dscptr_nan_thresh
+
+ df.dropna(axis=1, inplace=True, thresh=int(df.shape[0] * valid_thresh))
+ df.dropna(axis=0, inplace=True, thresh=int(df.shape[1] * valid_thresh))
+
+ # Fill the rest of NaN with column means
+ df.fillna(df.mean(), inplace=True)
+
+ # Scaling the descriptor with given scaling method
+ df = scale_dataframe(df, dscptr_scaling)
+
+ # Convert data type into generic python types
+ df = df.astype(float)
+
+ # save to disk for future usage
+ try:
+ os.makedirs(os.path.join(data_root, PROC_FOLDER))
+ except FileExistsError:
+ pass
+ df.to_pickle(df_path)
+
+ # Convert the dtypes for a more efficient, compact dataframe ##############
+ df = df.astype(float_dtype)
+ return df
+
+
+def get_drug_feature_df(data_root: str,
+ drug_feature_usage: str,
+ dscptr_scaling: str,
+ dscptr_nan_thresh: float,
+ int_dtype: type = np.int8,
+ float_dtype: type = np.float32):
+ """df = get_drug_feature_df('./data/', 'both', 'std', 0.0)
+
+ This function utilizes get_drug_fgpt_df and get_drug_dscptr_df. If the
+ feature usage is 'both', it will loads fingerprint and descriptors,
+ join them and return. Otherwise, if feature usage is set to
+ 'fingerprint' or 'descriptor', the function returns the corresponding
+ dataframe.
+
+ Args:
+ data_root (str): path to the data root folder.
+ drug_feature_usage (str): feature usage indicator. Choose between
+ 'both', 'fingerprint', and 'descriptor'.
+ dscptr_scaling (str): scaling strategy for all descriptor features.
+ dscptr_nan_thresh (float): threshold ratio of NaN values.
+ int_dtype (type): int dtype for storage in RAM.
+ float_dtype (float): int dtype for storage in RAM.
+
+ Returns:
+ pd.DataFrame: processed drug feature dataframe.
+ """
+
+ # Return the corresponding drug feature dataframe
+ if drug_feature_usage == 'both':
+ return pd.concat(
+ [get_drug_fgpt_df(data_root=data_root,
+ int_dtype=int_dtype),
+ get_drug_dscptr_df(data_root=data_root,
+ dscptr_scaling=dscptr_scaling,
+ dscptr_nan_thresh=dscptr_nan_thresh,
+ float_dtype=float_dtype)],
+ axis=1, join='inner')
+ elif drug_feature_usage == 'fingerprint':
+ return get_drug_fgpt_df(data_root=data_root,
+ int_dtype=int_dtype)
+ elif drug_feature_usage == 'descriptor':
+ return get_drug_dscptr_df(data_root=data_root,
+ dscptr_scaling=dscptr_scaling,
+ dscptr_nan_thresh=dscptr_nan_thresh,
+ float_dtype=float_dtype)
+ else:
+ logger.error('Drug feature must be one of \'fingerprint\', '
+ '\'descriptor\', or \'both\'.', exc_info=True)
+ raise ValueError('Undefined drug feature %s.' % drug_feature_usage)
+
+
+def get_drug_prop_df(data_root: str):
+ """df = get_drug_prop_df('./data/')
+
+ This function loads the drug property file and returns a dataframe with
+ only weighted QED and target families as columns (['QED', 'TARGET']).
+
+ Note that if the dataframe is already stored in the processed folder,
+ the function simply read from file and return after converting dtypes.
+
+ Args:
+ data_root (str): path to the data root folder.
+
+ Returns:
+ pd.DataFrame: drug property dataframe with target families and QED.
+ """
+
+ df_filename = 'drug_prop_df.pkl'
+ df_path = os.path.join(data_root, PROC_FOLDER, df_filename)
+
+ # If the dataframe already exists, load and continue ######################
+ if os.path.exists(df_path):
+ df = pd.read_pickle(df_path)
+
+ # Otherwise load from raw files, process it and save ######################
+ else:
+ logger.debug('Processing drug targets dataframe ... ')
+
+ # Note that drug target file is not downloadable
+ raw_file_path = os.path.join(data_root, RAW_FOLDER, DRUG_PROP_FILENAME)
+ if not os.path.exists(raw_file_path):
+ raise FileNotFoundError(
+ 'Drug target file %s does not exist. '
+ 'Please download from github repo directly.'
+ % DRUG_PROP_FILENAME)
+
+ df = pd.read_csv(
+ raw_file_path,
+ sep='\t',
+ header=0,
+ index_col=0,
+ usecols=['anl_cpd_id', 'qed_weighted', 'target_families', ])
+
+ # Change index name for consistency across the whole program
+ df.index.names = ['DRUG_ID']
+ df.columns = ['QED', 'TARGET', ]
+
+ # Convert data type into generic python types
+ df[['QED']] = df[['QED']].astype(float)
+ df[['TARGET']] = df[['TARGET']].astype(str)
+
+ # save to disk for future usage
+ try:
+ os.makedirs(os.path.join(data_root, PROC_FOLDER))
+ except FileExistsError:
+ pass
+ df.to_pickle(df_path)
+
+ return df
+
+
+def get_drug_target_df(data_root: str,
+ int_dtype: type = np.int8):
+ """df = get_drug_target_df('./data/')
+
+ This function the drug property dataframe, process it and return the
+ drug target families dataframe. The processing includes:
+ * removing all columns but 'TARGET';
+ * drop drugs/rows that are not in the TGT_FAMS list;
+ * encode target families into integer labels;
+ * convert data types for more compact structure;
+
+ Args:
+ data_root (str): path to the data root folder.
+ int_dtype (type): int dtype for storage in RAM.
+
+ Returns:
+ pd.DataFrame: drug target families dataframe.
+ """
+
+ df = get_drug_prop_df(data_root=data_root)[['TARGET']]
+
+ # Only take the rows with specific target families for classification
+ df = df[df['TARGET'].isin(TGT_FAMS)][['TARGET']]
+
+ # Encode str formatted target families into integers
+ df['TARGET'] = encode_label_to_int(data_root=data_root,
+ dict_name='drug_target_dict.txt',
+ labels=df['TARGET'])
+
+ # Convert the dtypes for a more efficient, compact dataframe
+ # Note that it is safe to use int8 here for there are only 10 classes
+ return df.astype(int_dtype)
+
+
+def get_drug_qed_df(data_root: str,
+ qed_scaling: str,
+ float_dtype: type = np.float32):
+ """df = get_drug_qed_df('./data/', 'none')
+
+
+ This function the drug property dataframe, process it and return the
+ drug weighted QED dataframe. The processing includes:
+ * removing all columns but 'QED';
+ * drop drugs/rows that have NaN as weighted QED;
+ * scaling the QED accordingly;
+ * convert data types for more compact structure;
+
+ Args:
+ data_root (str): path to the data root folder.
+ qed_scaling (str): scaling strategy for weighted QED.
+ float_dtype (float): float dtype for storage in RAM.
+
+ Returns:
+ pd.DataFrame: drug weighted QED dataframe.
+ """
+
+ df = get_drug_prop_df(data_root=data_root)[['QED']]
+
+ # Drop all the NaN values before scaling
+ df.dropna(axis=0, inplace=True)
+
+ # Note that weighted QED is by default already in the range of [0, 1]
+ # Scaling the weighted QED with given scaling method
+ df = scale_dataframe(df, qed_scaling)
+
+ # Convert the dtypes for a more efficient, compact dataframe
+ return df.astype(float_dtype)
+
+
+if __name__ == '__main__':
+
+ logging.basicConfig(level=logging.DEBUG)
+
+ print('=' * 80 + '\nDrug feature dataframe head:')
+ print(get_drug_feature_df(data_root='../../data/',
+ drug_feature_usage='both',
+ dscptr_scaling='std',
+ dscptr_nan_thresh=0.).head())
+
+ print('=' * 80 + '\nDrug target families dataframe head:')
+ print(get_drug_target_df(data_root='../../data/').head())
+
+ print('=' * 80 + '\nDrug target families dataframe head:')
+ print(get_drug_qed_df(data_root='../../data/', qed_scaling='none').head())
+
+
diff --git a/Pilot1/SCRATCH/UnoMT/utils/data_processing/label_encoding.py b/Pilot1/SCRATCH/UnoMT/utils/data_processing/label_encoding.py
new file mode 100644
index 00000000..06ea0254
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/data_processing/label_encoding.py
@@ -0,0 +1,161 @@
+"""
+ File Name: UnoPytorch/label_encoding.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/13/18
+ Python Version: 3.6.6
+ File Description:
+ This file includes helper functions that are re
+"""
+
+import json
+import logging
+import os
+import numpy as np
+
+
+logger = logging.getLogger(__name__)
+
+# Folders for raw/processed data
+RAW_FOLDER = './raw/'
+PROC_FOLDER = './processed/'
+
+
+def get_label_dict(data_root: str, dict_name: str):
+ """label_dict = get_label_list('./data/', 'label_dict.txt')
+
+ Get the encoding dictionary from the given data path.
+
+ Args:
+ data_root (str): path to data root folder.
+ dict_name (str): label encoding dictionary name.
+
+ Returns:
+ dict: encoding dictionary. {} if the dictionary does not exist.
+ """
+ dict_path = os.path.join(data_root, PROC_FOLDER, dict_name)
+
+ if os.path.exists(dict_path):
+ with open(dict_path, 'r') as f:
+ label_encoding_dict = json.load(f)
+ return label_encoding_dict
+ else:
+ return {}
+
+
+def update_label_dict(data_root: str, dict_name: str, new_labels: iter):
+ """label_dict = update_label_dict('./data/',
+ 'label_dict.txt',
+ ['some', 'labels'])
+
+ This function will check if there exists dictionary for label encoding.
+ * if not, it construct a new encoding dictionary;
+ * otherwise, it will load the existing dictionary and update if not
+ all he labels to be encoded are in the dictionary;
+ Lastly, it returns the updated encoded dictionary.
+
+ For example, the label encoding dictionary for labels ['A', 'B', 'C'] is
+ {'A': 0, 'B': 1, 'C': 2}.
+
+ Note that all the labels should be strings.
+
+ Args:
+ data_root (str): path to data root folder.
+ dict_name (str): label encoding dictionary name.
+ new_labels (iter): iterable structure of labels to be encoded.
+
+ Returns:
+ dict: update encoding dictionary for labels.
+ """
+
+ label_encoding_dict = get_label_dict(data_root=data_root,
+ dict_name=dict_name)
+
+ # Get all the old labels and check if we have new ones
+ old_labels = [str(l) for l in label_encoding_dict.keys()]
+
+ if len(set(new_labels) - set(old_labels)) != 0:
+
+ logger.debug('Updating encoding dict %s' % dict_name)
+
+ # If not, extend the label encoding dict
+ old_idx = len(old_labels)
+ for idx, l in enumerate(set(new_labels) - set(old_labels)):
+ label_encoding_dict[str(l)] = idx + old_idx
+
+ # Save the dict to corresponding path
+ try:
+ os.makedirs(os.path.join(data_root, PROC_FOLDER))
+ except FileExistsError:
+ pass
+
+ dict_path = os.path.join(data_root, PROC_FOLDER, dict_name)
+ with open(dict_path, 'w') as f:
+ json.dump(label_encoding_dict, f, indent=4)
+
+ return label_encoding_dict
+
+
+def encode_label_to_int(data_root: str, dict_name: str, labels: iter):
+ """encoded_labels = label_encoding('./data/',
+ 'label_dict.txt',
+ dataframe['column'])
+
+ This function encodes a iterable structure of labels into list of integer.
+
+ Args:
+ data_root (str): path to data root folder.
+ dict_name (str): label encoding dictionary name.
+ labels (iter): an iterable structure of labels to be encoded.
+
+ Returns:
+ list: list of integer encoded labels.
+ """
+
+ label_encoding_dict = update_label_dict(data_root=data_root,
+ dict_name=dict_name,
+ new_labels=labels)
+ return [label_encoding_dict[str(s)] for s in labels]
+
+
+def encode_int_to_onehot(labels: iter, num_classes: int = None):
+ """one_hot_labels = encode_int_to_onehot(int_labels, num_classes=10)
+
+ This function converts an iterable structure of integer labels into
+ one-hot encoding.
+
+ Args:
+ labels (iter): an iterable structure of int labels to be encoded.
+ num_classes (int): number of classes for labels. When set to None,
+ the function will infer from given labels.
+
+ Returns:
+ list: list of one-hot-encoded labels.
+ """
+
+ # Infer the number of classes and sanity check
+ if num_classes is None:
+ if len(set(labels)) != (np.amax(labels) + 1):
+ logger.warning('Possible incomplete labels.'
+ 'Set the num_classes to ensure the correctness.')
+
+ num_classes = len(set(labels))
+ else:
+ assert num_classes >= len(set(labels))
+
+ # Convert the labels into one-hot-encoded ones
+ encoded_labels = []
+ for l in labels:
+ encoded = [0] * num_classes
+ encoded[l] = 1
+ encoded_labels.append(encoded)
+
+ return encoded_labels
+
+
+
+
+
+
+
+
diff --git a/Pilot1/SCRATCH/UnoMT/utils/data_processing/response_dataframes.py b/Pilot1/SCRATCH/UnoMT/utils/data_processing/response_dataframes.py
new file mode 100644
index 00000000..a1008b4f
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/data_processing/response_dataframes.py
@@ -0,0 +1,448 @@
+"""
+ File Name: UnoPytorch/response_dataframes.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 9/4/18
+ Python Version: 3.6.6
+ File Description:
+ This file takes care of all the dataframes related drug response.
+"""
+
+
+import os
+import logging
+import warnings
+
+import numpy as np
+import pandas as pd
+from scipy import stats
+import matplotlib.pyplot as plt
+
+import multiprocessing
+from joblib import Parallel, delayed
+
+from utils.data_processing.dataframe_scaling import scale_dataframe
+from utils.data_processing.label_encoding import encode_label_to_int
+from utils.miscellaneous.file_downloading import download_files
+
+
+logger = logging.getLogger(__name__)
+
+# Folders for raw/processed data
+RAW_FOLDER = './raw/'
+PROC_FOLDER = './processed/'
+
+# All the filenames related to the drug response
+DRUG_RESP_FILENAME = 'rescaled_combined_single_drug_growth'
+
+
+def get_drug_resp_df(data_root: str,
+ grth_scaling: str,
+ int_dtype: type = np.int8,
+ float_dtype: type = np.float32):
+ """df = get_drug_resp_df('./data/', 'std')
+
+ This function loads the whole drug response file, process it and return
+ as a dataframe. The processing includes:
+ * remove the '-' in cell line names;
+ * encode str format data sources into integer;
+ * scaling the growth accordingly;
+ * convert data types for more compact structure;
+
+ Note that if the dataframe is already stored in the processed folder,
+ the function simply read from file and return after converting dtypes.
+
+ Args:
+ data_root (str): path to the data root folder.
+ grth_scaling (str): scaling strategy for growth in drug response.
+ int_dtype (type): int dtype for storage in RAM.
+ float_dtype (float): int dtype for storage in RAM.
+
+ Returns:
+ pd.DataFrame: processed drug response dataframe.
+ """
+
+ df_filename = 'drug_resp_df(scaling=%s).pkl' % grth_scaling
+ df_path = os.path.join(data_root, PROC_FOLDER, df_filename)
+
+ # If the dataframe already exists, load and continue ######################
+ if os.path.exists(df_path):
+ df = pd.read_pickle(df_path)
+
+ # Otherwise load from raw files, process it and save ######################
+ else:
+ logger.debug('Processing drug response dataframe ... ')
+
+ # Download the raw file if not exist
+ download_files(filenames=DRUG_RESP_FILENAME,
+ target_folder=os.path.join(data_root, RAW_FOLDER))
+
+ df = pd.read_csv(
+ os.path.join(data_root, RAW_FOLDER, DRUG_RESP_FILENAME),
+ sep='\t',
+ header=0,
+ index_col=None,
+ usecols=[0, 1, 2, 4, 6, ])
+
+ # Delete '-', which could be inconsistent between seq and meta
+ df['CELLNAME'] = df['CELLNAME'].str.replace('-', '')
+
+ # Encode data sources into numeric
+ df['SOURCE'] = encode_label_to_int(data_root=data_root,
+ dict_name='data_src_dict.txt',
+ labels=df['SOURCE'].tolist())
+
+ # Scaling the growth with given scaling method
+ df['GROWTH'] = scale_dataframe(df['GROWTH'], grth_scaling)
+
+ # Convert data type into generic python types
+ df[['SOURCE']] = df[['SOURCE']].astype(int)
+ df[['LOG_CONCENTRATION', 'GROWTH']] = \
+ df[['LOG_CONCENTRATION', 'GROWTH']].astype(float)
+
+ # save to disk for future usage
+ try:
+ os.makedirs(os.path.join(data_root, PROC_FOLDER))
+ except FileExistsError:
+ pass
+ df.to_pickle(df_path)
+
+ # Convert the dtypes for a more efficient, compact dataframe ##############
+ df[['SOURCE']] = df[['SOURCE']].astype(int_dtype)
+ df[['LOG_CONCENTRATION', 'GROWTH']] = \
+ df[['LOG_CONCENTRATION', 'GROWTH']].astype(float_dtype)
+ return df
+
+
+def get_combo_stats_df(data_root: str,
+ grth_scaling: str,
+ int_dtype: type = np.int8,
+ float_dtype: type = np.float32):
+ """df = get_combo_stats_df('./data/', 'std')
+
+ This function loads the whole drug response file, takes out every single
+ drug + cell line combinations, and calculates the statistics including:
+ * number of drug response records per combo;
+ * average growth per combo;
+ * correlation between drug log concentration and growth per combo;
+ for all the combinations.
+
+ Note that if the dataframe is already stored in the processed folder,
+ the function simply read from file and return after converting dtypes.
+
+ Args:
+ data_root (str): path to the data root folder.
+ grth_scaling (str): scaling strategy for growth in drug response.
+ int_dtype (type): int dtype for storage in RAM.
+ float_dtype (float): int dtype for storage in RAM.
+
+ Returns:
+ pd.DataFrame: drug cell combination statistics dataframe, each row
+ contains the following fields: ['DRUG_ID', 'CELLNAME','NUM_REC',
+ 'AVG_GRTH', 'CORR'].
+ """
+
+ df_filename = 'combo_stats_df(scaling=%s).pkl' % grth_scaling
+ df_path = os.path.join(data_root, PROC_FOLDER, df_filename)
+
+ # If the dataframe already exists, load and continue ######################
+ if os.path.exists(df_path):
+ df = pd.read_pickle(df_path)
+
+ # Otherwise process combo statistics and save #############################
+ else:
+ logger.debug('Processing drug + cell combo statics dataframe ... '
+ 'this may take up to 5 minutes.')
+
+ # Load the whole drug response dataframe and create a combo column
+ # Use generic python dtypes to minimize the error during processing
+ drug_resp_df = get_drug_resp_df(data_root=data_root,
+ grth_scaling=grth_scaling,
+ int_dtype=int,
+ float_dtype=float)
+
+ # logger.debug('Limiting the dataframe with drugs and cell lines ... ')
+ # drug_resp_df = drug_resp_df.loc[
+ # (drug_resp_df['CELLNAME'].isin(get_all_cells(data_root))) &
+ # (drug_resp_df['DRUG_ID'].isin(get_all_drugs(data_root)))]
+
+ # Using a dict to store all combo info with a single iteration
+ combo_dict = {}
+
+ # Note that there are different ways of iterating the dataframe
+ # Fastest way is to convert the dataframe into ndarray, which is
+ # 2x faster than itertuples(), which is 110x faster than iterrows().
+ # This part takes about 30 sec on AMD 2700X
+ drug_resp_array = drug_resp_df.values
+
+ # Each row in the drug response dataframe contains:
+ # ['SOURCE', 'DRUG_ID', 'CELLNAME', 'LOG_CONCENTRATION', 'GROWTH']
+ for row in drug_resp_array:
+
+ # row[1] = drug
+ # row[2] = cell
+ # row[3] = concentration
+ # row[4] = growth
+
+ # The combo name is made of drug + cell line
+ combo = row[1] + '+' + row[2]
+ if combo not in combo_dict:
+ # Each dictionary value will be a list containing:
+ # [drug, cell, tuple of concentration, tuple of growth]
+ combo_dict[combo] = [row[1], row[2], (), ()]
+
+ # Concentration and growth
+ combo_dict[combo][2] += (row[3], )
+ combo_dict[combo][3] += (row[4], )
+
+ # Using list of lists (table) for much faster data access
+ # This part is parallelized using joblib
+ def process_combo(dict_value: list):
+
+ # Each dict value will be a list containing:
+ # [drug, cell, tuple of concentration, tuple of growth]
+ conc_tuple = dict_value[2]
+ grth_tuple = dict_value[3]
+
+ # This might throw warnings as var(growth) == 0 sometimes
+ # Fill NaN with 0 as there is no correlation in cases like this
+ with warnings.catch_warnings():
+ warnings.filterwarnings('error')
+ try:
+ corr = stats.pearsonr(x=conc_tuple, y=grth_tuple)[0]
+ except Warning:
+ corr = 0.0
+ # corr = 0. if np.isnan(corr) else corr
+
+ # Each row contains the following fields:
+ # ['DRUG_ID', 'CELLNAME','NUM_REC', 'AVG_GRTH', 'CORR']
+ return [dict_value[0], dict_value[1], len(conc_tuple),
+ np.mean(grth_tuple), corr]
+
+ num_cores = multiprocessing.cpu_count()
+ combo_stats = Parallel(n_jobs=num_cores)(
+ delayed(process_combo)(v) for _, v in combo_dict.items())
+
+ # Convert ths list of lists to dataframe
+ cols = ['DRUG_ID', 'CELLNAME', 'NUM_REC', 'AVG_GRTH', 'CORR']
+ df = pd.DataFrame(combo_stats, columns=cols)
+
+ # Convert data type into generic python types
+ df[['NUM_REC']] = df[['NUM_REC']].astype(int)
+ df[['AVG_GRTH', 'CORR']] = df[['AVG_GRTH', 'CORR']].astype(float)
+
+ # save to disk for future usage
+ try:
+ os.makedirs(os.path.join(data_root, PROC_FOLDER))
+ except FileExistsError:
+ pass
+ df.to_pickle(df_path)
+
+ # Convert the dtypes for a more efficient, compact dataframe ##############
+ df[['NUM_REC']] = df[['NUM_REC']].astype(int_dtype)
+ df[['AVG_GRTH', 'CORR']] = df[['AVG_GRTH', 'CORR']].astype(float_dtype)
+ return df
+
+
+def get_drug_stats_df(data_root: str,
+ grth_scaling: str,
+ int_dtype: type = np.int16,
+ float_dtype: type = np.float32):
+ """df = get_drug_stats_df('./data/', 'std')
+
+ This function loads the combination statistics file, iterates through
+ all the drugs, and calculated the statistics including:
+ * number of cell lines tested per drug;
+ * number of drug response records per drug;
+ * average of growth per drug;
+ * average correlation of dose and growth per drug;
+ for all the drugs.
+
+ Note that if the dataframe is already stored in the processed folder,
+ the function simply read from file and return after converting dtypes.
+
+ Args:
+ data_root (str): path to the data root folder.
+ grth_scaling (str): scaling strategy for growth in drug response.
+ int_dtype (type): int dtype for storage in RAM.
+ float_dtype (float): int dtype for storage in RAM.
+
+ Returns:
+ pd.DataFrame: drug cell combination statistics dataframe, each row
+ contains the following fields: ['DRUG_ID', 'NUM_CL', 'NUM_REC',
+ 'AVG_GRTH', 'AVG_CORR']
+ """
+
+ if int_dtype == np.int8:
+ logger.warning('Integer length too smaller for drug statistics.')
+
+ df_filename = 'drug_stats_df(scaling=%s).pkl' % grth_scaling
+ df_path = os.path.join(data_root, PROC_FOLDER, df_filename)
+
+ # If the dataframe already exists, load and continue ######################
+ if os.path.exists(df_path):
+ df = pd.read_pickle(df_path)
+
+ # Otherwise process combo statistics and save #############################
+ else:
+ logger.debug('Processing drug statics dataframe ... ')
+
+ # Load combo (drug + cell) dataframe to construct drug statistics
+ combo_stats_df = get_combo_stats_df(data_root=data_root,
+ grth_scaling=grth_scaling,
+ int_dtype=int,
+ float_dtype=float)
+
+ # Using a dict to store all drug info with a single iteration
+ drug_dict = {}
+
+ # Each row in the combo stats dataframe contains:
+ # ['DRUG_ID', 'CELLNAME','NUM_REC', 'AVG_GRTH', 'CORR']
+ combo_stats_array = combo_stats_df.values
+ for row in combo_stats_array:
+ drug = row[0]
+ if drug not in drug_dict:
+ # Each dictionary value will be a list containing:
+ # [num of cell, tuple of num of records,
+ # tuple of avg grth, tuple of corr]
+ drug_dict[drug] = [0, (), (), ()]
+
+ drug_dict[drug][0] += 1
+ drug_dict[drug][1] += (row[2], )
+ drug_dict[drug][2] += (row[3], )
+ drug_dict[drug][3] += (row[4], )
+
+ # Using list of lists (table) for much faster data access
+ # This part is parallelized using joblib
+ def process_drug(drug: str, dict_value: list):
+
+ # Each row in the drug stats dataframe contains:
+ # ['DRUG_ID', 'NUM_CL', 'NUM_REC', 'AVG_GRTH', 'AVG_CORR']
+ num_cl = dict_value[0]
+ records_tuple = dict_value[1]
+
+ assert num_cl == len(records_tuple)
+
+ grth_tuple = dict_value[2]
+ corr_tuple = dict_value[3]
+
+ num_rec = np.sum(records_tuple)
+ avg_grth = np.average(a=grth_tuple, weights=records_tuple)
+ avg_corr = np.average(a=corr_tuple, weights=records_tuple)
+
+ return [drug, num_cl, num_rec, avg_grth, avg_corr]
+
+ num_cores = multiprocessing.cpu_count()
+ drug_stats = Parallel(n_jobs=num_cores)(
+ delayed(process_drug)(k, v) for k, v in drug_dict.items())
+
+ # Convert ths list of lists to dataframe
+ cols = ['DRUG_ID', 'NUM_CL', 'NUM_REC', 'AVG_GRTH', 'AVG_CORR']
+ df = pd.DataFrame(drug_stats, columns=cols)
+
+ # Convert data type into generic python types
+ df[['NUM_CL', 'NUM_REC']] = df[['NUM_CL', 'NUM_REC']].astype(int)
+ df[['AVG_GRTH', 'AVG_CORR']] = \
+ df[['AVG_GRTH', 'AVG_CORR']].astype(float)
+ df.set_index('DRUG_ID', inplace=True)
+
+ # save to disk for future usage
+ try:
+ os.makedirs(os.path.join(data_root, PROC_FOLDER))
+ except FileExistsError:
+ pass
+ df.to_pickle(df_path)
+
+ # Convert the dtypes for a more efficient, compact dataframe ##############
+ df[['NUM_CL', 'NUM_REC']] = df[['NUM_CL', 'NUM_REC']].astype(int_dtype)
+ df[['AVG_GRTH', 'AVG_CORR']] = \
+ df[['AVG_GRTH', 'AVG_CORR']].astype(float_dtype)
+ return df
+
+
+def get_drug_anlys_df(data_root: str):
+ """df = get_drug_anlys_df('./data/')
+
+ This function will load the drug statistics dataframe and go on and
+ classify all the drugs into 4 different categories:
+ * high growth, high correlation
+ * high growth, low correlation
+ * low growth, high correlation
+ * low growth, low correlation
+ Using the median value of growth and correlation. The results will be
+ returned as a dataframe with drug ID as index.
+
+ Note that if the dataframe is already stored in the processed folder,
+ the function simply read from file and return after converting dtypes.
+
+ Args:
+ data_root (str): path to the data root folder.
+
+ Returns:
+ pd.DataFrame: drug classes with growth and correlation, each row
+ contains the following fields: ['HIGH_GROWTH', 'HIGH_CORR'],
+ which are boolean features.
+ """
+
+ df_filename = 'drug_anlys_df.pkl'
+ df_path = os.path.join(data_root, PROC_FOLDER, df_filename)
+
+ # If the dataframe already exists, load and return ########################
+ if os.path.exists(df_path):
+ return pd.read_pickle(df_path)
+
+ # Otherwise process combo statistics and save #############################
+ else:
+ logger.debug('Processing drug analysis dataframe ... ')
+
+ # Load drug statistics dataframe
+ # Note that the scaling of growth has nothing to do with the analysis
+ drug_stats_df = get_drug_stats_df(data_root=data_root,
+ grth_scaling='none',
+ int_dtype=int,
+ float_dtype=float)
+
+ drugs = drug_stats_df.index
+ avg_grth = drug_stats_df['AVG_GRTH'].values
+ avg_corr = drug_stats_df['AVG_CORR'].values
+
+ high_grth = (avg_grth > np.median(avg_grth))
+ high_corr = (avg_corr > np.median(avg_corr))
+
+ drug_analysis_array = \
+ np.array([drugs, high_grth, high_corr]).transpose()
+
+ # The returned dataframe will have two columns of boolean values,
+ # indicating four different categories.
+ df = pd.DataFrame(drug_analysis_array,
+ columns=['DRUG_ID', 'HIGH_GROWTH', 'HIGH_CORR'])
+ df.set_index('DRUG_ID', inplace=True)
+
+ # save to disk for future usage
+ try:
+ os.makedirs(os.path.join(data_root, PROC_FOLDER))
+ except FileExistsError:
+ pass
+ df.to_pickle(df_path)
+
+ return df
+
+
+if __name__ == '__main__':
+
+ logging.basicConfig(level=logging.DEBUG)
+
+ print('=' * 80 + '\nDrug response dataframe head:')
+ print(get_drug_resp_df(data_root='../../data/',
+ grth_scaling='none').head())
+ # Test statistic data loading functions
+ print('=' * 80 + '\nDrug analysis dataframe head:')
+ print(get_drug_anlys_df(data_root='../../data/').head())
+
+ # Plot histogram for drugs ('AVG_GRTH', 'AVG_CORR')
+ get_drug_stats_df(data_root='../../data/', grth_scaling='none'). \
+ hist(column=['AVG_GRTH', 'AVG_CORR'], figsize=(16, 9), bins=20)
+
+ plt.suptitle('Histogram of average growth and average correlation between '
+ 'concentration and growth of all drugs')
+ plt.show()
diff --git a/Pilot1/SCRATCH/UnoMT/utils/datasets/basic_dataset.py b/Pilot1/SCRATCH/UnoMT/utils/datasets/basic_dataset.py
new file mode 100644
index 00000000..2a2b8c8e
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/datasets/basic_dataset.py
@@ -0,0 +1,55 @@
+"""
+ File Name: UnoPytorch/basic_dataset.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/16/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+
+import numpy as np
+import pandas as pd
+import torch.utils.data as data
+
+
+class DataFrameDataset(data.Dataset):
+ """This class implements a basic PyTorch dataset from given dataframe.
+
+ Note that this class does not take care of any form of data processing.
+ It merely stores data from given dataframe in the form of np.array in
+ certain data type.
+
+ Also note that the given dataframe should be purely numeric.
+ """
+
+ def __init__(
+ self,
+ dataframe: pd.DataFrame,
+ ram_dtype: type = np.float16,
+ out_dtype: type = np.float32, ):
+ """dataset = DataFrameDataset(dataframe)
+
+ This function initializes a dataset from given dataframe. Upon init,
+ the function will convert dataframe into numpy array for faster
+ data retrieval. To save the ram space and make data fetching even
+ faster, it will store the data in certain dtype to save some
+ unnecessary precision bits.
+
+ However, it will still convert the data into out_dtype during slicing.
+
+ Args:
+ dataframe (pd.DataFrame): dataframe for the dataset.
+ ram_dtype (type): dtype for data storage in RAM.
+ out_dtype (type): dtype for data output during slicing.
+ """
+
+ self.__data = dataframe.values.astype(ram_dtype)
+ self.__out_dtype = out_dtype
+ self.__len = len(self.__data)
+
+ def __len__(self):
+ return self.__len
+
+ def __getitem__(self, index):
+ return self.__data[index].astype(self.__out_dtype)
diff --git a/Pilot1/SCRATCH/UnoMT/utils/datasets/cl_class_dataset.py b/Pilot1/SCRATCH/UnoMT/utils/datasets/cl_class_dataset.py
new file mode 100644
index 00000000..e276faa6
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/datasets/cl_class_dataset.py
@@ -0,0 +1,237 @@
+"""
+ File Name: UnoPytorch/cl_class_dataset.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/13/18
+ Python Version: 3.6.6
+ File Description:
+ This file implements the dataset for cell line classification.
+"""
+
+import logging
+
+import torch
+import numpy as np
+import pandas as pd
+import torch.utils.data as data
+from sklearn.model_selection import train_test_split
+
+from utils.data_processing.cell_line_dataframes import get_rna_seq_df, \
+ get_cl_meta_df
+from utils.data_processing.label_encoding import encode_int_to_onehot, \
+ get_label_dict
+
+logger = logging.getLogger(__name__)
+
+
+class CLClassDataset(data.Dataset):
+ """Dataset class for cell line classification
+
+ This class implements a PyTorch Dataset class made for cell line
+ classification. Using enumerate() or any other methods that utilize
+ __getitem__() to access the data.
+
+ Each data item is made of a tuple of
+ (RNA_sequence, conditions, site, type, category)
+ where conditions is a list of [data_source, cell_description].
+
+ Note that all categorical labels are numeric, and the encoding
+ dictionary can be found in the processed folder.
+
+ Attributes:
+ training (bool): indicator of training/validation dataset
+ cells (list): list of all the cells in the dataset
+ num_cells (int): number of cell lines in the dataset
+ rnaseq_dim (int): dimensionality of RNA sequence
+ """
+
+ def __init__(
+ self,
+ data_root: str,
+ training: bool,
+ rand_state: int = 0,
+ summary: bool = True,
+
+ # Data type settings (for storage and data loading)
+ int_dtype: type = np.int8,
+ float_dtype: type = np.float16,
+ output_dtype: type = np.float32,
+
+ # Pre-processing settings
+ rnaseq_scaling: str = 'std',
+
+ # Partitioning (train/validation) and data usage settings
+ rnaseq_feature_usage: str = 'source_scale',
+ validation_ratio: float = 0.2, ):
+ """dataset = CLClassDataset('./data/', True)
+
+ Construct a RNA sequence dataset based on the parameters provided.
+ The process includes:
+ * Downloading source data files;
+ * Pre-processing (scaling);
+ * Public attributes and other preparations.
+
+ Args:
+ data_root (str): path to data root folder.
+ training (bool): indicator for training.
+ rand_state (int): random seed used for training/validation split
+ and other processes that requires randomness.
+ summary (bool): set True for printing dataset summary.
+
+ int_dtype (type): integer dtype for data storage in RAM.
+ float_dtype (type): float dtype for data storage in RAM.
+ output_dtype (type): output dtype for neural network.
+
+ rnaseq_scaling (str): scaling method for RNA squence. Choose
+ between 'none', 'std', and 'minmax'.
+ rnaseq_feature_usage: RNA sequence data usage. Choose between
+ 'source_scale' and 'combat'.
+ validation_ratio (float): portion of validation data out of all
+ data samples.
+ """
+
+ # Initialization ######################################################
+ self.__data_root = data_root
+
+ # Class-wise variables
+ self.training = training
+ self.__rand_state = rand_state
+ self.__output_dtype = output_dtype
+
+ # Feature scaling
+ if rnaseq_scaling is None or rnaseq_scaling == '':
+ rnaseq_scaling = 'none'
+ self.__rnaseq_scaling = rnaseq_scaling.lower()
+
+ self.__rnaseq_feature_usage = rnaseq_feature_usage
+ self.__validation_ratio = validation_ratio
+
+ # Load all dataframes #################################################
+ self.__rnaseq_df = get_rna_seq_df(
+ data_root=data_root,
+ rnaseq_feature_usage=rnaseq_feature_usage,
+ rnaseq_scaling=rnaseq_scaling,
+ float_dtype=float_dtype)
+
+ self.__cl_meta_df = get_cl_meta_df(
+ data_root=data_root,
+ int_dtype=int_dtype)
+
+ # Put all the sequence in one column as list and specify dtype
+ self.__rnaseq_df['seq'] = \
+ list(map(float_dtype, self.__rnaseq_df.values.tolist()))
+
+ # Join the RNA sequence data with meta data. cl_df will have columns:
+ # ['data_src', 'site', 'type', 'category', 'seq']
+ self.__cl_df = pd.concat([self.__cl_meta_df,
+ self.__rnaseq_df[['seq']]],
+ axis=1, join='inner')
+
+ # Encode data source from int into one-hot encoding
+ num_data_src = len(get_label_dict(data_root, 'data_src_dict.txt'))
+ enc_data_src = encode_int_to_onehot(self.__cl_df['data_src'].tolist(),
+ num_classes=num_data_src)
+ self.__cl_df['data_src'] = list(map(int_dtype, enc_data_src))
+
+ # Train/validation split ##############################################
+ self.__split_drug_resp()
+
+ # Converting dataframes to arrays for rapid access ####################
+ self.__cl_array = self.__cl_df.values
+
+ # Public attributes ###################################################
+ self.cells = self.__cl_df.index.tolist()
+ self.num_cells = self.__cl_df.shape[0]
+ self.rnaseq_dim = len(self.__cl_df.iloc[0]['seq'])
+
+ # Clear the dataframes ################################################
+ self.__rnaseq_df = None
+ self.__cl_meta_df = None
+ self.__cl_df = None
+
+ # Dataset summary #####################################################
+ if summary:
+ print('=' * 80)
+ print(('Training' if self.training else 'Validation')
+ + ' RNA Sequence Dataset Summary:')
+ print('\t%i Unique Cell Lines (feature dim: %4i).'
+ % (self.num_cells, self.rnaseq_dim))
+ print('=' * 80)
+
+ def __len__(self):
+ """length = len(cl_class_dataset)
+
+ Get the length of dataset, which is the number of cell lines.
+
+ Returns:
+ int: the length of dataset.
+ """
+ return self.num_cells
+
+ def __getitem__(self, index):
+ """rnaseq, data_src, site, type, category = cl_class_dataset[0]
+
+ Args:
+ index (int): index for target data slice.
+
+ Returns:
+ tuple: a tuple containing the following five elements:
+ * RNA sequence data (np.ndarray of float);
+ * one-hot-encoded data source (np.ndarray of float);
+ * encoded cell line site (int);
+ * encoded cell line type (int);
+ * encoded cell line category (int)
+ """
+
+ cl_data = self.__cl_array[index]
+
+ rnaseq = np.asarray(cl_data[4], dtype=self.__output_dtype)
+ data_src = np.array(cl_data[0], dtype=self.__output_dtype)
+
+ # Note that PyTorch requires np.int64 for classification labels
+ cl_site = np.int64(cl_data[1])
+ cl_type = np.int64(cl_data[2])
+ cl_category = np.int64(cl_data[3])
+
+ return rnaseq, data_src, cl_site, cl_type, cl_category
+
+ def __split_drug_resp(self):
+ """self.__split_drug_resp()
+
+ Split training and validation dataframe for cell lines, stratified
+ on tumor type. Note that after the split, our dataframe will only
+ contain training/validation data based on training indicator.
+
+ Returns:
+ None
+ """
+ split_kwargs = {
+ 'test_size': self.__validation_ratio,
+ 'random_state': self.__rand_state,
+ 'shuffle': True, }
+
+ try:
+ training_cl_df, validation_cl_df = \
+ train_test_split(self.__cl_df, **split_kwargs,
+ stratify=self.__cl_df['type'].tolist())
+ except ValueError:
+ logger.warning('Failed to split cell lines in stratified way. '
+ 'Splitting randomly ...')
+ training_cl_df, validation_cl_df = \
+ train_test_split(self.__cl_df, **split_kwargs)
+
+ self.__cl_df = training_cl_df if self.training else validation_cl_df
+
+
+# Test segment for cell line classification dataset
+if __name__ == '__main__':
+
+ logging.basicConfig(level=logging.DEBUG)
+
+ # Test DrugRespDataset class
+ dataloader = torch.utils.data.DataLoader(
+ CLClassDataset(data_root='../../data/',
+ training=False),
+ batch_size=512, shuffle=False)
+
+ tmp = dataloader.dataset[0]
diff --git a/Pilot1/SCRATCH/UnoMT/utils/datasets/drug_qed_dataset.py b/Pilot1/SCRATCH/UnoMT/utils/datasets/drug_qed_dataset.py
new file mode 100644
index 00000000..fe324088
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/datasets/drug_qed_dataset.py
@@ -0,0 +1,140 @@
+"""
+ File Name: UnoPytorch/drug_qed_dataset.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 9/4/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+import logging
+import numpy as np
+import pandas as pd
+import torch
+import torch.utils.data as data
+from sklearn.model_selection import train_test_split
+
+from utils.data_processing.drug_dataframes import get_drug_qed_df, \
+ get_drug_feature_df
+
+logger = logging.getLogger(__name__)
+
+
+class DrugQEDDataset(data.Dataset):
+
+ def __init__(
+ self,
+ data_root: str,
+ training: bool,
+ rand_state: int = 0,
+ summary: bool = True,
+
+ # Data type settings (for storage and data loading)
+ int_dtype: type = np.int8,
+ float_dtype: type = np.float16,
+ output_dtype: type = np.float32,
+
+ # Pre-processing settings
+ qed_scaling: str = 'none',
+ dscptr_scaling: str = 'std',
+ dscptr_nan_threshold: float = 0.0,
+
+ # Partitioning (train/validation) and data usage settings
+ drug_feature_usage: str = 'both',
+ validation_ratio: float = 0.2, ):
+ # Initialization ######################################################
+ # Class-wise variables
+ self.training = training
+ self.__rand_state = rand_state
+ self.__output_dtype = output_dtype
+
+ # Feature scaling
+ if qed_scaling is None or qed_scaling == '':
+ qed_scaling = 'none'
+ qed_scaling = qed_scaling.lower()
+
+ self.__validation_ratio = validation_ratio
+
+ # Load all dataframes #################################################
+ self.__drug_feature_df = get_drug_feature_df(
+ data_root=data_root,
+ drug_feature_usage=drug_feature_usage,
+ dscptr_scaling=dscptr_scaling,
+ dscptr_nan_thresh=dscptr_nan_threshold,
+ int_dtype=int_dtype,
+ float_dtype=float_dtype)
+
+ self.__drug_qed_df = get_drug_qed_df(
+ data_root=data_root,
+ qed_scaling=qed_scaling,
+ float_dtype=float_dtype)
+
+ # Put all the drug feature in one column as a list with dtype
+ self.__drug_feature_df['feature'] = \
+ list(map(float_dtype, self.__drug_feature_df.values.tolist()))
+
+ # Join the drug features with weighted QED
+ self.__drug_qed_df = pd.concat([self.__drug_qed_df,
+ self.__drug_feature_df[['feature']]],
+ axis=1, join='inner')
+
+ # Train/validation split ##############################################
+ self.__split_drug_resp()
+
+ # Public attributes ###################################################
+ self.drugs = self.__drug_qed_df.index.tolist()
+ self.num_drugs = len(self.drugs)
+ self.drug_feature_dim = self.__drug_feature_df.shape[1]
+
+ assert self.num_drugs == len(self.__drug_qed_df)
+
+ # Converting dataframes to arrays and dict for rapid access ###########
+ self.__drug_qed_array = self.__drug_qed_df.values
+
+ # Clear the dataframes ################################################
+ self.__drug_feature_df = None
+ self.__drug_qed_df = None
+
+ # Dataset summary #####################################################
+ if summary:
+ print('=' * 80)
+ print(('Training' if self.training else 'Validation')
+ + ' Drug Weighted QED Regression Dataset Summary:')
+ print('\t%i Unique Drugs (feature dim: %4i).'
+ % (self.num_drugs, self.drug_feature_dim))
+ print('=' * 80)
+
+ def __len__(self):
+ return self.num_drugs
+
+ def __getitem__(self, index):
+ drug_qed_data = self.__drug_qed_array[index]
+
+ drug_feature = np.asarray(drug_qed_data[1], dtype=self.__output_dtype)
+ qed = np.array([drug_qed_data[0]], dtype=self.__output_dtype)
+
+ return drug_feature, qed
+
+ def __split_drug_resp(self):
+
+ training_df, validation_df = \
+ train_test_split(self.__drug_qed_df,
+ test_size=self.__validation_ratio,
+ random_state=self.__rand_state,
+ shuffle=True)
+
+ self.__drug_qed_df = training_df if self.training else validation_df
+
+
+if __name__ == '__main__':
+
+ logging.basicConfig(level=logging.DEBUG)
+
+ # Test DrugRespDataset class
+ dataloader = torch.utils.data.DataLoader(
+ DrugQEDDataset(data_root='../../data/',
+ training=True),
+ batch_size=512, shuffle=False)
+
+ tmp = dataloader.dataset[0]
+ print(tmp)
diff --git a/Pilot1/SCRATCH/UnoMT/utils/datasets/drug_resp_dataset.py b/Pilot1/SCRATCH/UnoMT/utils/datasets/drug_resp_dataset.py
new file mode 100644
index 00000000..d4306760
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/datasets/drug_resp_dataset.py
@@ -0,0 +1,486 @@
+"""
+ File Name: UnoPytorch/drug_resp_dataset.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/13/18
+ Python Version: 3.6.6
+ File Description:
+ This file implements the dataset for drug response.
+"""
+
+import logging
+import numpy as np
+import torch.utils.data as data
+from sklearn.model_selection import train_test_split
+
+from utils.data_processing.cell_line_dataframes import get_rna_seq_df, \
+ get_cl_meta_df
+from utils.data_processing.drug_dataframes import get_drug_feature_df
+from utils.data_processing.label_encoding import get_label_dict
+from utils.data_processing.response_dataframes import get_drug_resp_df, \
+ get_drug_anlys_df
+
+logger = logging.getLogger(__name__)
+
+
+class DrugRespDataset(data.Dataset):
+ """Dataset class for drug response learning.
+
+ This class implements a PyTorch Dataset class made for drug response
+ learning. Using enumerate() or any other methods that utilize
+ __getitem__() to access the data.
+
+ Each data item is made of a tuple of (feature, target), where feature is
+ a list including drug and cell line information along with the log
+ concentration, and target is the growth.
+
+ Note that all items in feature and the target are in python float type.
+
+ Attributes:
+ training (bool): indicator of training/validation dataset.
+ drugs (list): list of all the drugs in the dataset.
+ cells (list): list of all the cells in the dataset.
+ data_source (str): source of the data being used.
+ num_records (int): number of drug response records.
+ drug_feature_dim (int): dimensionality of drug feature.
+ rnaseq_dim (int): dimensionality of RNA sequence.
+ """
+
+ def __init__(
+ self,
+ data_root: str,
+ data_src: str,
+ training: bool,
+ rand_state: int = 0,
+ summary: bool = True,
+
+ # Data type settings (for storage and data loading)
+ int_dtype: type = np.int8,
+ float_dtype: type = np.float16,
+ output_dtype: type = np.float32,
+
+ # Pre-processing settings
+ grth_scaling: str = 'none',
+ dscptr_scaling: str = 'std',
+ rnaseq_scaling: str = 'std',
+ dscptr_nan_threshold: float = 0.0,
+
+ # Partitioning (train/validation) and data usage settings
+ rnaseq_feature_usage: str = 'source_scale',
+ drug_feature_usage: str = 'both',
+ validation_ratio: float = 0.2,
+ disjoint_drugs: bool = True,
+ disjoint_cells: bool = True, ):
+ """dataset = DrugRespDataset('./data/', 'NCI60', True)
+
+ Construct a new drug response dataset based on the parameters
+ provided. The process includes:
+ * Downloading source data files;
+ * Pre-processing (scaling, trimming, etc.);
+ * Public attributes and other preparations.
+
+ Args:
+ data_root (str): path to data root folder.
+ data_src (str): data source for drug response, must be one of
+ 'NCI60', 'CTRP', 'GDSC', 'CCLE', 'gCSI', and 'all'.
+ training (bool): indicator for training.
+ rand_state (int): random seed used for training/validation split
+ and other processes that requires randomness.
+ summary (bool): set True for printing dataset summary.
+
+ int_dtype (type): integer dtype for data storage in RAM.
+ float_dtype (type): float dtype for data storage in RAM.
+ output_dtype (type): output dtype for neural network.
+
+ grth_scaling (str): scaling method for drug response growth.
+ Choose between 'none', 'std', and 'minmax'.
+ dscptr_scaling (str): scaling method for drug descriptor.
+ Choose between 'none', 'std', and 'minmax'.
+ rnaseq_scaling (str): scaling method for RNA sequence (LINCS1K).
+ Choose between 'none', 'std', and 'minmax'.
+ dscptr_nan_threshold (float): NaN threshold for drug descriptor.
+ If a column/feature or row/drug contains exceeding amount of
+ NaN comparing to the threshold, the feature/drug will be
+ dropped.
+
+ rnaseq_feature_usage (str): RNA sequence usage. Choose between
+ 'combat', which is batch-effect-removed version of RNA
+ sequence, or 'source_scale'.
+ drug_feature_usage (str): drug feature usage. Choose between
+ 'fingerprint', 'descriptor', or 'both'.
+ validation_ratio (float): portion of validation data out of all
+ data samples. Note that this is not strictly the portion
+ size. During the split, we will pick a percentage of
+ drugs/cells and take the combination. The calculation will
+ make sure that the expected validation size is accurate,
+ but not strictly the case for a single random seed. Please
+ refer to __split_drug_resp() for more details.
+ disjoint_drugs (bool): indicator for disjoint drugs between
+ training and validation dataset.
+ disjoint_cells: indicator for disjoint cell lines between
+ training and validation dataset.
+ """
+
+ # Initialization ######################################################
+ self.__data_root = data_root
+
+ # Class-wise variables
+ self.data_source = data_src
+ self.training = training
+ self.__rand_state = rand_state
+ self.__output_dtype = output_dtype
+
+ # Feature scaling
+ if grth_scaling is None or grth_scaling == '':
+ grth_scaling = 'none'
+ grth_scaling = grth_scaling.lower()
+ if dscptr_scaling is None or dscptr_scaling == '':
+ dscptr_scaling = 'none'
+ dscptr_scaling = dscptr_scaling
+ if rnaseq_scaling is None or rnaseq_scaling == '':
+ rnaseq_scaling = 'none'
+ rnaseq_scaling = rnaseq_scaling
+
+ self.__validation_ratio = validation_ratio
+ self.__disjoint_drugs = disjoint_drugs
+ self.__disjoint_cells = disjoint_cells
+
+ # Load all dataframes #################################################
+ self.__drug_resp_df = get_drug_resp_df(
+ data_root=data_root,
+ grth_scaling=grth_scaling,
+ int_dtype=int_dtype,
+ float_dtype=float_dtype)
+
+ self.__drug_feature_df = get_drug_feature_df(
+ data_root=data_root,
+ drug_feature_usage=drug_feature_usage,
+ dscptr_scaling=dscptr_scaling,
+ dscptr_nan_thresh=dscptr_nan_threshold,
+ int_dtype=int_dtype,
+ float_dtype=float_dtype)
+
+ self.__rnaseq_df = get_rna_seq_df(
+ data_root=data_root,
+ rnaseq_feature_usage=rnaseq_feature_usage,
+ rnaseq_scaling=rnaseq_scaling,
+ float_dtype=float_dtype)
+
+ # Train/validation split ##############################################
+ self.__split_drug_resp()
+
+ # Public attributes ###################################################
+ self.drugs = self.__drug_resp_df['DRUG_ID'].unique().tolist()
+ self.cells = self.__drug_resp_df['CELLNAME'].unique().tolist()
+ self.num_records = len(self.__drug_resp_df)
+ self.drug_feature_dim = self.__drug_feature_df.shape[1]
+ self.rnaseq_dim = self.__rnaseq_df.shape[1]
+
+ # Converting dataframes to arrays and dict for rapid access ###########
+ self.__drug_resp_array = self.__drug_resp_df.values
+ # The following conversion will upcast dtypes
+ self.__drug_feature_dict = {idx: row.values for idx, row in
+ self.__drug_feature_df.iterrows()}
+ self.__rnaseq_dict = {idx: row.values for idx, row in
+ self.__rnaseq_df.iterrows()}
+
+ # Dataframes are not needed any more
+ self.__drug_resp_df = None
+ self.__drug_feature_df = None
+ self.__rnaseq_df = None
+
+ # Dataset summary #####################################################
+ if summary:
+ print('=' * 80)
+ print(('Training' if self.training else 'Validation')
+ + ' Drug Response Dataset Summary (Data Source: %6s):'
+ % self.data_source)
+ print('\t%i Drug Response Records .' % len(self.__drug_resp_array))
+ print('\t%i Unique Drugs (feature dim: %4i).'
+ % (len(self.drugs), self.drug_feature_dim))
+ print('\t%i Unique Cell Lines (feature dim: %4i).'
+ % (len(self.cells), self.rnaseq_dim))
+ print('=' * 80)
+
+ def __len__(self):
+ return self.num_records
+
+ def __getitem__(self, index):
+ """rnaseq, drug_feature, concentration, growth = dataset[0]
+
+ This function fetches a single sample of drug response data along
+ with the corresponding drug features and RNA sequence.
+
+ Note that all the returned values are in ndarray format with the
+ type specified during dataset initialization.
+
+ Args:
+ index (int): index for drug response data.
+
+ Returns:
+ tuple: a tuple of np.ndarray, with RNA sequence data,
+ drug features, concentration, and growth.
+ """
+
+ # Note that this chunk of code does not work with pytorch 4.1 for
+ # multiprocessing reasons. Chances are that during the run, one of
+ # the workers might hang and prevents the training from moving on
+
+ # Note that even with locks for multiprocessing lib, the code will
+ # get stuck at some point if all CPU cores are used.
+
+ drug_resp = self.__drug_resp_array[index]
+ drug_feature = self.__drug_feature_dict[drug_resp[1]]
+ rnaseq = self.__rnaseq_dict[drug_resp[2]]
+
+ drug_feature = drug_feature.astype(self.__output_dtype)
+ rnaseq = rnaseq.astype(self.__output_dtype)
+ concentration = np.array([drug_resp[3]], dtype=self.__output_dtype)
+ growth = np.array([drug_resp[4]], dtype=self.__output_dtype)
+
+ return rnaseq, drug_feature, concentration, growth
+
+ def __trim_dataframes(self):
+ """self.__trim_dataframes(trim_data_source=True)
+
+ This function trims three dataframes to make sure that drug response
+ dataframe, RNA sequence dataframe, and drug feature dataframe are
+ sharing the same list of cell lines and drugs.
+
+ Returns:
+ None
+ """
+
+ # Encode the data source and take the data from target source only
+ # Note that source could be 'NCI60', 'GDSC', etc. and 'all'
+ if self.data_source.lower() != 'all':
+
+ logger.debug('Specifying data source %s ... ' % self.data_source)
+
+ data_src_dict = get_label_dict(data_root=self.__data_root,
+ dict_name='data_src_dict.txt')
+ encoded_data_src = data_src_dict[self.data_source]
+
+ # Reduce/trim the drug response dataframe
+ self.__drug_resp_df = self.__drug_resp_df.loc[
+ self.__drug_resp_df['SOURCE'] == encoded_data_src]
+
+ # Make sure that all three dataframes share the same drugs/cells
+ logger.debug('Trimming dataframes on common cell lines and drugs ... ')
+
+ cell_set = set(self.__drug_resp_df['CELLNAME'].unique()) \
+ & set(self.__rnaseq_df.index.values)
+ drug_set = set(self.__drug_resp_df['DRUG_ID'].unique()) \
+ & set(self.__drug_feature_df.index.values)
+
+ self.__drug_resp_df = self.__drug_resp_df.loc[
+ (self.__drug_resp_df['CELLNAME'].isin(cell_set)) &
+ (self.__drug_resp_df['DRUG_ID'].isin(drug_set))]
+
+ self.__rnaseq_df = self.__rnaseq_df[
+ self.__rnaseq_df.index.isin(cell_set)]
+ self.__drug_feature_df = self.__drug_feature_df[
+ self.__drug_feature_df.index.isin(drug_set)]
+
+ logger.debug('There are %i drugs and %i cell lines, with %i response '
+ 'records after trimming.'
+ % (len(drug_set), len(cell_set),
+ len(self.__drug_resp_df)))
+ return
+
+ def __split_drug_resp(self):
+ """self.__split_drug_resp()
+
+ This function split training and validation drug response data based
+ on the splitting specifications (disjoint drugs and/or disjoint cells).
+
+ Upon the call, the function summarize all the drugs and cells. If
+ disjoint (drugs/cells) is set to True, then it will split the list
+ (of drugs/cells) into training/validation (drugs/cells).
+
+ Otherwise, if disjoint (drugs/cells) is set to False, we make sure
+ that the training/validation set contains the same (drugs/cells).
+
+ Then it trims all three dataframes to make sure all the data in RAM is
+ relevant for training/validation
+
+ Note that the validation size is not guaranteed during splitting.
+ What the function really splits by the ratio is the list of
+ drugs/cell lines. Also, if both drugs and cell lines are marked
+ disjoint, the function will split drug and cell lists with ratio of
+ (validation_size ** 0.7).
+
+ Warnings will be raise if the validation ratio is off too much.
+
+ Returns:
+ None
+ """
+
+ # Trim dataframes based on data source and common drugs/cells
+ # Now drug response dataframe contains training + validation
+ # data samples from the same data source, like 'NCI60'
+ self.__trim_dataframes()
+
+ # Get lists of all drugs & cells corresponding from data source
+ cell_list = self.__drug_resp_df['CELLNAME'].unique().tolist()
+ drug_list = self.__drug_resp_df['DRUG_ID'].unique().tolist()
+
+ # Create an array to store all drugs' analysis results
+ drug_anlys_dict = {idx: row.values for idx, row in
+ get_drug_anlys_df(self.__data_root).iterrows()}
+ drug_anlys_array = np.array([drug_anlys_dict[d] for d in drug_list])
+
+ # Create a list to store all cell lines types
+ cell_type_dict = {idx: row.values for idx, row in
+ get_cl_meta_df(self.__data_root)
+ [['type']].iterrows()}
+ cell_type_list = [cell_type_dict[c] for c in cell_list]
+
+ # Change validation size when both features are disjoint in splitting
+ # Note that theoretically should use validation_ratio ** 0.5,
+ # but 0.7 simply works better in most cases.
+ if self.__disjoint_cells and self.__disjoint_drugs:
+ adjusted_val_ratio = self.__validation_ratio ** 0.7
+ else:
+ adjusted_val_ratio = self.__validation_ratio
+
+ split_kwargs = {
+ 'test_size': adjusted_val_ratio,
+ 'random_state': self.__rand_state,
+ 'shuffle': True, }
+
+ # Try to split the cells stratified on type list
+ try:
+ training_cell_list, validation_cell_list = \
+ train_test_split(cell_list, **split_kwargs,
+ stratify=cell_type_list)
+ except ValueError:
+ logger.warning('Failed to split %s cells in stratified '
+ 'way. Splitting randomly ...' % self.data_source)
+ training_cell_list, validation_cell_list = \
+ train_test_split(cell_list, **split_kwargs)
+
+ # Try to split the drugs stratified on the drug analysis results
+ try:
+ training_drug_list, validation_drug_list = \
+ train_test_split(drug_list, **split_kwargs,
+ stratify=drug_anlys_array)
+ except ValueError:
+ logger.warning('Failed to split %s drugs stratified on growth '
+ 'and correlation. Splitting solely on avg growth'
+ ' ...' % self.data_source)
+
+ try:
+ training_drug_list, validation_drug_list = \
+ train_test_split(drug_list, **split_kwargs,
+ stratify=drug_anlys_array[:, 0])
+ except ValueError:
+ logger.warning('Failed to split %s drugs on avg growth. '
+ 'Splitting solely on avg correlation ...'
+ % self.data_source)
+
+ try:
+ training_drug_list, validation_drug_list = \
+ train_test_split(drug_list, **split_kwargs,
+ stratify=drug_anlys_array[:, 1])
+ except ValueError:
+ logger.warning('Failed to split %s drugs on avg '
+ 'correlation. Splitting randomly ...'
+ % self.data_source)
+ training_drug_list, validation_drug_list = \
+ train_test_split(drug_list, **split_kwargs)
+
+ # Split data based on disjoint cell/drug strategy
+ if self.__disjoint_cells and self.__disjoint_drugs:
+
+ training_drug_resp_df = self.__drug_resp_df.loc[
+ (self.__drug_resp_df['CELLNAME'].isin(training_cell_list)) &
+ (self.__drug_resp_df['DRUG_ID'].isin(training_drug_list))]
+
+ validation_drug_resp_df = self.__drug_resp_df.loc[
+ (self.__drug_resp_df['CELLNAME'].isin(validation_cell_list)) &
+ (self.__drug_resp_df['DRUG_ID'].isin(validation_drug_list))]
+
+ elif self.__disjoint_cells and (not self.__disjoint_drugs):
+
+ training_drug_resp_df = self.__drug_resp_df.loc[
+ self.__drug_resp_df['CELLNAME'].isin(training_cell_list)]
+
+ validation_drug_resp_df = self.__drug_resp_df.loc[
+ self.__drug_resp_df['CELLNAME'].isin(validation_cell_list)]
+
+ elif (not self.__disjoint_cells) and self.__disjoint_drugs:
+
+ training_drug_resp_df = self.__drug_resp_df.loc[
+ self.__drug_resp_df['DRUG_ID'].isin(training_drug_list)]
+
+ validation_drug_resp_df = self.__drug_resp_df.loc[
+ self.__drug_resp_df['DRUG_ID'].isin(validation_drug_list)]
+
+ else:
+ training_drug_resp_df, validation_drug_resp_df = \
+ train_test_split(self.__drug_resp_df,
+ test_size=self.__validation_ratio,
+ random_state=self.__rand_state,
+ shuffle=False)
+
+ # Make sure that if not disjoint, the training/validation set should
+ # share the same drugs/cells
+ if not self.__disjoint_cells:
+ # Make sure that cell lines are common
+ common_cells = set(training_drug_resp_df['CELLNAME'].unique()) & \
+ set(validation_drug_resp_df['CELLNAME'].unique())
+
+ training_drug_resp_df = training_drug_resp_df.loc[
+ training_drug_resp_df['CELLNAME'].isin(common_cells)]
+ validation_drug_resp_df = validation_drug_resp_df.loc[
+ validation_drug_resp_df['CELLNAME'].isin(common_cells)]
+
+ if not self.__disjoint_drugs:
+ # Make sure that drugs are common
+ common_drugs = set(training_drug_resp_df['DRUG_ID'].unique()) & \
+ set(validation_drug_resp_df['DRUG_ID'].unique())
+
+ training_drug_resp_df = training_drug_resp_df.loc[
+ training_drug_resp_df['DRUG_ID'].isin(common_drugs)]
+ validation_drug_resp_df = validation_drug_resp_df.loc[
+ validation_drug_resp_df['DRUG_ID'].isin(common_drugs)]
+
+ # Check if the validation ratio is in a reasonable range
+ validation_ratio = len(validation_drug_resp_df) \
+ / (len(training_drug_resp_df) + len(validation_drug_resp_df))
+ if (validation_ratio < self.__validation_ratio * 0.8) \
+ or (validation_ratio > self.__validation_ratio * 1.2):
+ logger.warning('Bad validation ratio: %.3f' %
+ validation_ratio)
+
+ # Keep only training_drug_resp_df or validation_drug_resp_df
+ self.__drug_resp_df = training_drug_resp_df if self.training \
+ else validation_drug_resp_df
+
+
+# Test segment for drug response dataset
+if __name__ == '__main__':
+
+ logging.basicConfig(level=logging.DEBUG)
+
+ for src in ['NCI60', 'CTRP', 'GDSC', 'CCLE', 'gCSI']:
+
+ kwarg = {
+ 'data_root': '../../data/',
+ 'summary': False,
+ 'rand_state': 0, }
+
+ trn_set = DrugRespDataset(
+ data_src=src,
+ training=True,
+ **kwarg)
+
+ val_set = DrugRespDataset(
+ data_src=src,
+ training=False,
+ **kwarg)
+
+ print('There are %i drugs and %i cell lines in %s.'
+ % ((len(trn_set.drugs) + len(val_set.drugs)),
+ (len(trn_set.cells) + len(val_set.cells)), src))
diff --git a/Pilot1/SCRATCH/UnoMT/utils/datasets/drug_target_dataset.py b/Pilot1/SCRATCH/UnoMT/utils/datasets/drug_target_dataset.py
new file mode 100644
index 00000000..72228dd0
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/datasets/drug_target_dataset.py
@@ -0,0 +1,135 @@
+"""
+ File Name: UnoPytorch/drug_target_dataset.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 9/4/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+
+import logging
+import numpy as np
+import pandas as pd
+import torch
+import torch.utils.data as data
+from sklearn.model_selection import train_test_split
+
+from utils.data_processing.drug_dataframes import get_drug_target_df, \
+ get_drug_feature_df
+
+logger = logging.getLogger(__name__)
+
+
+class DrugTargetDataset(data.Dataset):
+
+ def __init__(
+ self,
+ data_root: str,
+ training: bool,
+ rand_state: int = 0,
+ summary: bool = True,
+
+ # Data type settings (for storage and data loading)
+ int_dtype: type = np.int8,
+ float_dtype: type = np.float16,
+ output_dtype: type = np.float32,
+
+ # Pre-processing settings
+ dscptr_scaling: str = 'std',
+ dscptr_nan_threshold: float = 0.0,
+
+ # Partitioning (train/validation) and data usage settings
+ drug_feature_usage: str = 'both',
+ validation_ratio: float = 0.2, ):
+ # Initialization ######################################################
+ # Class-wise variables
+ self.training = training
+ self.__rand_state = rand_state
+ self.__output_dtype = output_dtype
+
+ self.__validation_ratio = validation_ratio
+
+ # Load all dataframes #################################################
+ self.__drug_feature_df = get_drug_feature_df(
+ data_root=data_root,
+ drug_feature_usage=drug_feature_usage,
+ dscptr_scaling=dscptr_scaling,
+ dscptr_nan_thresh=dscptr_nan_threshold,
+ int_dtype=int_dtype,
+ float_dtype=float_dtype)
+
+ self.__drug_target_df = get_drug_target_df(
+ data_root=data_root,
+ int_dtype=int_dtype)
+
+ # Put all the drug feature in one column as a list with dtype
+ self.__drug_feature_df['feature'] = \
+ list(map(float_dtype, self.__drug_feature_df.values.tolist()))
+
+ # Join the drug features with drug target family labels
+ self.__drug_target_df = pd.concat(
+ [self.__drug_target_df, self.__drug_feature_df[['feature']]],
+ axis=1, join='inner')
+
+ # Train/validation split ##############################################
+ self.__split_drug_resp()
+
+ # Public attributes ###################################################
+ self.drugs = self.__drug_target_df.index.tolist()
+ self.num_drugs = len(self.drugs)
+ self.drug_feature_dim = self.__drug_feature_df.shape[1]
+
+ assert self.num_drugs == len(self.__drug_target_df)
+
+ # Converting dataframes to arrays and dict for rapid access ###########
+ self.__drug_target_array = self.__drug_target_df.values
+
+ # Clear the dataframes ################################################
+ self.__drug_feature_df = None
+ self.__drug_target_df = None
+
+ # Dataset summary #####################################################
+ if summary:
+ print('=' * 80)
+ print(('Training' if self.training else 'Validation')
+ + ' Drug Target Family Classification Dataset Summary:')
+ print('\t%i Unique Drugs (feature dim: %4i).'
+ % (self.num_drugs, self.drug_feature_dim))
+ print('=' * 80)
+
+ def __len__(self):
+ return self.num_drugs
+
+ def __getitem__(self, index):
+ drug_target_data = self.__drug_target_array[index]
+
+ drug_feature = np.asarray(drug_target_data[1],
+ dtype=self.__output_dtype)
+ target = np.int64(drug_target_data[0])
+
+ return drug_feature, target
+
+ def __split_drug_resp(self):
+
+ training_df, validation_df = \
+ train_test_split(self.__drug_target_df,
+ test_size=self.__validation_ratio,
+ random_state=self.__rand_state,
+ shuffle=True)
+
+ self.__drug_target_df = training_df if self.training else validation_df
+
+
+if __name__ == '__main__':
+
+ logging.basicConfig(level=logging.DEBUG)
+
+ # Test DrugRespDataset class
+ dataloader = torch.utils.data.DataLoader(
+ DrugTargetDataset(data_root='../../data/',
+ training=True),
+ batch_size=512, shuffle=False)
+
+ tmp = dataloader.dataset[0]
+ print(tmp)
diff --git a/Pilot1/SCRATCH/UnoMT/utils/miscellaneous/file_downloading.py b/Pilot1/SCRATCH/UnoMT/utils/miscellaneous/file_downloading.py
new file mode 100644
index 00000000..8b8ea807
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/miscellaneous/file_downloading.py
@@ -0,0 +1,65 @@
+"""
+ File Name: UnoPytorch/file_downloading.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/13/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+import errno
+import os
+import urllib
+import logging
+
+FTP_ROOT = 'http://ftp.mcs.anl.gov/pub/candle/public/' \
+ 'benchmarks/Pilot1/combo/'
+
+logger = logging.getLogger(__name__)
+
+
+def download_files(filenames: str or iter,
+ target_folder: str,
+ ftp_root: str = FTP_ROOT, ):
+ """download_files(['some', 'file', 'names'], './data/, 'ftp://some-server')
+
+ This function download one or more files from given FTP server to target
+ folder. Note that the filenames wil be the same with FTP server.
+
+ Args:
+ filenames (str or iter): a string of filename or an iterable structure
+ of multiple filenames for downloading.
+ target_folder (str): target folder for storing downloaded data.
+ ftp_root (str): address for FTP server.
+
+ Returns:
+ None
+ """
+
+ if type(filenames) is str:
+ filenames = [filenames, ]
+
+ # Create target folder if not exist
+ try:
+ os.makedirs(target_folder)
+ except OSError as e:
+ if e.errno != errno.EEXIST:
+ logger.error('Failed to create data folders', exc_info=True)
+ raise
+
+ # Download each file in the list
+ for filename in filenames:
+ file_path = os.path.join(target_folder, filename)
+
+ if not os.path.exists(file_path):
+ logger.debug('File does not exit. Downloading %s ...' % filename)
+
+ url = ftp_root + filename
+ try:
+ url_data = urllib.request.urlopen(url)
+ with open(file_path, 'wb') as f:
+ f.write(url_data.read())
+ except IOError:
+ logger.error('Failed to open and download url %s.' % url,
+ exc_info=True)
+ raise
diff --git a/Pilot1/SCRATCH/UnoMT/utils/miscellaneous/optimizer.py b/Pilot1/SCRATCH/UnoMT/utils/miscellaneous/optimizer.py
new file mode 100644
index 00000000..863bb209
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/miscellaneous/optimizer.py
@@ -0,0 +1,46 @@
+"""
+ File Name: UnoPytorch/optimizer.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/22/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+import collections
+
+import torch.nn as nn
+from torch.optim import Adam, RMSprop, SGD
+
+
+def get_optimizer(
+ opt_type: str,
+ networks: nn.Module or iter,
+ learning_rate: float,
+ l2_regularization: float):
+
+ if isinstance(networks, collections.Iterable):
+ params = []
+ for n in networks:
+ params += list(n.parameters())
+ params = list(set(params))
+
+ else:
+ params = networks.parameters()
+
+ if opt_type.lower() == 'adam':
+ optimizer = Adam(params,
+ lr=learning_rate,
+ amsgrad=True,
+ weight_decay=l2_regularization)
+ elif opt_type.lower() == 'rmsprop':
+ optimizer = RMSprop(params,
+ lr=learning_rate,
+ weight_decay=l2_regularization)
+ else:
+ optimizer = SGD(params,
+ lr=learning_rate,
+ momentum=0.9,
+ weight_decay=l2_regularization)
+
+ return optimizer
diff --git a/Pilot1/SCRATCH/UnoMT/utils/miscellaneous/random_seeding.py b/Pilot1/SCRATCH/UnoMT/utils/miscellaneous/random_seeding.py
new file mode 100644
index 00000000..c2f3b931
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/miscellaneous/random_seeding.py
@@ -0,0 +1,36 @@
+"""
+ File Name: UnoPytorch/random_seeding.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/22/18
+ Python Version: 3.6.6
+ File Description:
+
+"""
+import random
+import numpy as np
+import torch
+
+
+def seed_random_state(rand_state: int=0):
+ """seed_random_state(0)
+
+ This function sets up with random seed in multiple libraries possibly used
+ during PyTorch training and validation.
+
+ Args:
+ rand_state (int): random seed
+
+ Returns:
+ None
+ """
+
+ random.seed(rand_state)
+
+ np.random.seed(rand_state)
+
+ torch.manual_seed(rand_state)
+ torch.cuda.manual_seed_all(rand_state)
+
+ # This must be set to True for deterministic results in PyTorch 4.1
+ torch.backends.cudnn.deterministic = True
diff --git a/Pilot1/SCRATCH/UnoMT/utils/miscellaneous/tee.py b/Pilot1/SCRATCH/UnoMT/utils/miscellaneous/tee.py
new file mode 100644
index 00000000..e15e07fd
--- /dev/null
+++ b/Pilot1/SCRATCH/UnoMT/utils/miscellaneous/tee.py
@@ -0,0 +1,48 @@
+"""
+ File Name: UnoPytorch/tee.py
+ Author: Xiaotian Duan (xduan7)
+ Email: xduan7@uchicago.edu
+ Date: 8/17/18
+ Python Version: 3.6.6
+ File Description:
+ This file implements a helper class Tee, which redirects the stdout
+ to a file while keeping things printed in console.
+"""
+import os
+import sys
+
+
+class Tee(object):
+ """Tee class for storing terminal output to files.
+
+ This class implements a tee class that flush std terminal output to a
+ file for logging purpose.
+ """
+
+ def __init__(self, log_name, mode='a'):
+
+ self.__stdout = sys.stdout
+
+ self.__log_name = log_name
+ self.__mode = mode
+
+ try:
+ os.makedirs(os.path.dirname(log_name))
+ except FileExistsError:
+ pass
+
+ def __del__(self):
+ sys.stdout = self.__stdout
+
+ def write(self, data):
+
+ with open(self.__log_name, self.__mode) as file:
+ file.write(data)
+
+ self.__stdout.write(data)
+
+ def flush(self):
+ self.__stdout.flush()
+
+ def default_stdout(self):
+ return self.__stdout