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TCAMS-Subset_WoE-Tutorial

TCAMS-WorkshopDataset5.csv — text/comma-separated-values, 5Kb

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ID,SMILES,Percentage_inhibition_3D7,Percentage_inhibition_DD2,Percentage_inhibition_HEPG2,Target_Hypothesis 
TCMDC-123469,Cn1c(N)c(N=O)c(=O)[nH]c1=O,97,82,58,
TCMDC-123532,Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1,102,100,10,
TCMDC-123669,Cl.NC1=NC(N(c2ccccc2)C(N)=N1)c1ccccc1,96,85,0,
TCMDC-123805,COc1ccc(cc1)-c1csc2ncnc(Cl)c12,96,97,-15,
TCMDC-123811,Clc1ccc(cc1)-c1csc2ncnc(Cl)c12,94,95,-3,
TCMDC-123932,Cl.CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,102,99,-2,
TCMDC-123960,Cl.CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1,96,96,69,
TCMDC-124011,Clc1c(-c2ccc(Cl)cc2)c2ccc(Cl)cc2s1=O,91,99,33,
TCMDC-124130,Clc1cccc(c1)C(=O)NC(NC(=S)Nc1ccc(cc1)N(=O)=O)C(Cl)(Cl)Cl,97,100,24,
TCMDC-124287,OCCS(O)(=O)=O.NC(=N)c1ccc(Oc2ccc(cc2)C(N)=N)cc1,92,85,18,
TCMDC-124290,COc1ccc(cc1)C(=O)CCc1ccc(O)cc1,96,90,-2,
TCMDC-124381,Cl.COc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1,102,98,40,
TCMDC-124899,CC(=O)N1N=C(Sc2c1nc(-c1ccccc1)n2C(C)=O)c1ccc(Cl)cc1,105,81,-3,
TCMDC-124915,CCn1c(C)c(C)c2cc(ccc12)C(=O)Nc1ccon1,95,93,3,
TCMDC-125017,CC(=O)c1cc(ccc1N)N1CCCC1,97,97,1,
TCMDC-125318,Clc1ncnc2scc(-c3ccc(Br)cc3)c12,95,96,-3,
TCMDC-125319,CN1C(=C)C(C)(C)c2cc(N)c(cc12)N(=O)=O,98,83,22,
TCMDC-125482,OC(=O)C1CC(=O)NC(=O)C1,94,88,-3,
TCMDC-125504,COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1,100,98,39,
TCMDC-125528,Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1,100,97,0,
TCMDC-125838,C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC1CC(=O)NC(=O)C1,96,87,46,
TCMDC-125857,Cl.NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1,99,98,ND,
TCMDC-131801,CC(=O)OC[C@H]1O[C@@H](C#Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,95,90,5,
TCMDC-131813,Clc1ccc(NC(=N)N=C(NCCCCCCNC(=NC(=N)Nc2ccc(Cl)cc2)N2CCOCC2)N2CCOCC2)cc1,93,91,-11,
TCMDC-131981,COCCCC1C2CCCC2OC1=O,93,85,-9,
TCMDC-132013,COc1ccc(O)c(c1)-c1sc(N=C(N)N)nc1-c1ccccc1,101,96,2,
TCMDC-132119,COC(=O)C(N1[C@H](SS[C@@H]2[C@H](NC(=O)OCc3ccccc3)C(=O)N2C(C(=O)OC)=C(C)C)[C@H](NC(=O)OCc2ccccc2)C1=O)=C(C)C,97,96,18,
TCMDC-133133,OC(=O)C(F)(F)F.Nc1ncc(cc1-c1nc2cc(ccc2[nH]1)C#N)-c1cccc(F)c1,100,93,46,Ser/Thr protein kinase
TCMDC-134154,OC=O.NCC(NC(=O)c1ccc(s1)-c1c[nH]c2ncccc12)c1ccccc1,95,87,52,Ser/Thr protein kinase
TCMDC-134419,Oc1cccc(c1)C1CCCN(Cc2cccc3cc[nH]c23)C1,101,82,16,
TCMDC-134683,NCCCCNc1cc(ccn1)-c1ccnc(Nc2cccc(Cl)c2)n1,94,91,46,Phosphatidylinositol 3-kinase
TCMDC-135376,O=C(O[C@@H]1CN[C@@H](C1)C#Cc1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2s1)N1CCCC1,99,87,8,
TCMDC-135456,NCCCNc1nccc(n1)N1CCc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2C1,98,93,18,
TCMDC-136070,Oc1ccc(CN2CCC(C2)N2CC(OC2=O)(c2ccccc2)c2ccccc2)cc1Cl,100,93,10,
TCMDC-136071,Oc1ccc(CN2CCC(CN3CC4(OC3=O)c3ccccc3-c3ccccc43)CC2)cc1Cl,97,96,32,
TCMDC-136129,Cc1nc2ccc(cc2c(O)c1C#N)-c1ccc(OC(F)(F)F)cc1,98,97,-5,Plasmodium electron transport chain
TCMDC-136162,CCN(CC)CC#Cc1ccc2[nH]c(C)c(Cl)c(=O)c2c1,96,95,11,Plasmodium electron transport chain
TCMDC-136185,CCCCN(C)CC#Cc1ccc2[nH]c(C)c(Cl)c(=O)c2c1,98,97,-2,Plasmodium electron transport chain
TCMDC-136312,OC(=O)C(F)(F)F.Oc1ccc(CN2CCC(CN3CC(OC3=O)(c3ccccc3)c3ccccc3)CC2)cc1Cl,98,90,26,
TCMDC-136313,OC(=O)C(F)(F)F.Oc1ccc(CN2CCC(CN3CC4(OC3=O)c3ccccc3-c3ccccc43)C2)c(Cl)c1,84,84,16,
TCMDC-136773,COc1cccc(c1)C(=O)C1CC1CN1CCC(=CC1)c1c[nH]c2cccc(Br)c12,96,85,22,
TCMDC-136888,CN(C)CCCN(C)c1cc(C)nc(Nc2ccc(Br)cc2)n1,100,84,4,
TCMDC-137164,Cl.CCCc1cc(OC)c(CC2N(C)CCc3cc(C)c(O)cc23)cc1OC,99,89,32,
TCMDC-137193,Cl.CNC(=N)c1ccc(NC(=O)C=Cc2ccc(cc2)C(=O)Nc2ccc(cc2)C(=N)NC)cc1,97,100,ND,
TCMDC-137379,CC1(C)OC[C@]2(C)[C@@H](CC[C@@]3(C)[C@H]2CCC2CCC(=O)C=C32)O1,97,95,-2,
TCMDC-137435,Cl.CCCc1cc(OC)c(CC2N(C)CCc3c(O)cccc23)cc1OC,100,99,3,Peptide hormone receptor antagonist
TCMDC-137494,Fc1ccc2cc(C=Cc3ccncc3)[nH]c2c1,100,89,-10,
TCMDC-137584,Cl.CC1CCN(Cc2c(O)ccc3c(CN4CCC(C)CC4)c(O)ccc23)CC1,102,86,ND,
TCMDC-137599,Cl.CCCCNCc1cc(Cl)c2ccccc2c1O,102,100,ND,
TCMDC-137609,Cl.Oc1ccc2c(CNC3CCCCC3)c(O)ccc2c1CNC1CCCCC1,101,101,ND,
TCMDC-137838,CS(O)(=O)=O.C#CCOc1ccc2ccccc2c1CNCCCCCCNCc1c(OCC#C)ccc2ccccc12,100,98,100,
TCMDC-137869,CS(O)(=O)=O.COc1c(CCNCCCCNCCc2cc(Cl)c3ccccc3c2OC)cc(Cl)c2ccccc12,99,100,99,
TCMDC-137894,CC(=NNC(=S)NC(c1ccccc1)c1ccccc1)c1ccccn1,98,97,45,
TCMDC-137936,Cl.Cc1nc(NC(N)=N)nc2ccc(cc12)C(C)(C)C,96,91,4,
TCMDC-137948,CS(O)(=O)=O.CCCC(CC)n1ccc2c1ccc1nc(N)nc(N)c21,94,97,67,
TCMDC-138010,CCCCCCc1c(C)nc2cc(OC)ccc2c1O,97,97,10,
TCMDC-138037,Cl.CC1(C)N=C(N)N=C(N)N1c1cccc(I)c1,95,85,68,
TCMDC-138057,OCCS(O)(=O)=O.COc1ccc(Cc2cnc3nc(N)nc(N)c3c2C)cc1OC,93,97,ND,
TCMDC-138163,Cl.COc1cc2nc(nc(N)c2cc1OC)N1CCC(CNC(=O)\C=C\c2ccccc2F)CC1,100,88,-4,
TCMDC-138169,Clc1ccc(cc1)C1CCC(CC1)C1=C2OCC3COC2(O3)c2ccccc2C1=O,98,97,7,
TCMDC-138202,Cl.Oc1cccc(Nc2ccnc3cc(ccc23)-c2ccccn2)c1,96,98,24,Ser/Thr protein kinase
TCMDC-138292,Cl.Oc1cccc(Nc2ccnc3cc(ccc23)-c2ccncc2)c1,101,99,8,Calcium/calmodulin-dependent kinase
TCMDC-138295,Cl.Cc1ccc(O)cc1Nc1ccnc2cc(ccc12)-c1ccccc1,100,99,45,Ser/Thr protein kinase
TCMDC-138296,Cl.Cc1ccc(O)cc1Nc1ccnc2cc(ccc12)-c1nccs1,102,83,63,Ser/Thr protein kinase
TCMDC-138379,Oc1cc(Nc2ccnc3cc(I)ccc23)ccc1F,99,99,-6,
TCMDC-138433,Oc1cc(Nc2ccnc3cc(ccc23)-c2cccc(CN3CCCCC3)c2)c(F)cc1Cl,101,101,21,Ser/Thr protein kinase
TCMDC-138466,CN(C)CCNCc1ncsc1-c1ccc2c(Nc3ccc(F)cc3Cl)ccnc2c1,100,95,-1,
TCMDC-138677,COc1cc2C(=O)OC(CC=C)c2c(OC)c1,95,100,100,Nuclear receptor antagonist
TCMDC-139048,COc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1,90,84,51,
TCMDC-139049,CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)\C=N\NC(N)=O,100,99,41,Cysteine protease
TCMDC-139688,CC(C)Nc1nc(NC2CCCCC2)nc(n1)N1CCCCCCC1,86,96,13,
TCMDC-141334,Cl.CC(C)(CN)c1cc(c(o1)-c1ccncc1)-c1ccc(Cl)c(O)c1,92,97,44,Ser/Thr protein kinase
TCMDC-141767,C[C@@H](NC(=O)NC(CCN1CCC2(CN(c3ccccc23)S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1)c1ccccc1,92,88,15,Peptide hormone receptor antagonist
TCMDC-142261,C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14,99,98,38,
TCMDC-142276,Cl.CN(C)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,100,100,36,
TCMDC-142277,Cl.CC(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,102,100,27,
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