,cid,CanonicalSMILES,CanonicalSMILESrdkit,LN_IC50_std,bimodality,density_cover_10_90
Erlotinib,176870,COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,1.114542801246282,0.4960012439259027,0.4088466573685066
Rapamycin,5284616,CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC,COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,2.0079736532681958,0.522262012452785,0.1963608826977213
Sunitinib,5329102,CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C,CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,1.6527193015473036,0.2827856652250029,0.5902634573753519
PHA-665752,10461815,CC1=C(NC(=C1C(=O)N2CCCC2CN3CCCC3)C)C=C4C5=C(C=CC(=C5)S(=O)(=O)CC6=C(C=CC=C6Cl)Cl)NC4=O,Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1CN1CCCC1,0.8966303732679434,0.43098983390357604,0.3463108266520634
MG-132,462382,CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1,CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1,1.461407094432318,0.38382758424398666,0.355012877666447
Paclitaxel,36314,CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C,CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,1.9187113964334983,0.4946632143072507,0.1963608826977213
Cyclopamine,442972,CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1,CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C,0.9813144635470552,0.455320379602319,0.3096201730142296
AZ628,11676786,CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(C)(C)C#N)NC3=CC4=C(C=C3)N=CN(C4=O)C,Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1,1.7840939733172267,0.4845932081513364,0.5861434597711969
Sorafenib,216239,CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,1.214308033155004,0.22902912446457027,0.4361678460498507
Tozasertib,5494449,CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CCN(CC5)C,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,1.948810540833732,0.47195788637644837,0.6003473975134552
Imatinib,5291,CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1.0387878081312043,0.5978439679777581,0.274144555014589
NVP-TAE684,16038120,CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1,1.5316712580271206,0.3132162133502569,0.4301482856873935
Crizotinib,11626560,CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N,CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,1.1259120781394634,0.48309616101852887,0.4088466573685066
Saracatinib,10302451,CN1CCN(CC1)CCOC2=CC3=C(C(=C2)OC4CCOCC4)C(=NC=N3)NC5=C(C=CC6=C5OCO6)Cl,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,1.1964297901111307,0.47421724313023494,0.4454260753493227
S-Trityl-L-cysteine,76044,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCC(C(=O)O)N,NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O,1.5178618156969692,0.534838873349789,0.5576072354516596
Z-LLNle-CHO,21741774,CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1,CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1,1.258580466005432,0.5636347999356937,0.4016120613678563
Dasatinib,3062316,CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,2.4285297388561715,0.5845296042224396,0.5661295980970146
GNF-2,5311510,C1=CC(=CC(=C1)C(=O)N)C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,0.8419725059528457,0.44983802154479663,0.2703582643814869
CGP-60474,644215,C1=CC(=CC(=C1)Cl)NC2=NC=CC(=N2)C3=CC(=NC=C3)NCCCO,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1,1.259688371169767,0.47160781343273217,0.1403152247388101
CGP-082996,24825971,CCNC1=CC(=NC(=N1)NC2=CC3=C(C=C2)N(C=C3)CC4=CC=CC=C4)NC5CCC(CC5)O,CCNc1cc(NC2CCC(O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1,1.0855878471943134,0.39025034523138835,0.479528360814245
A-770041,9549184,CC(=O)N1CCN(CC1)C2CCC(CC2)N3C4=NC=NC(=C4C(=N3)C5=CC(=C(C=C5)NC(=O)C6=CC7=CC=CC=C7N6C)OC)N,COc1cc(-c2nn(C3CCC(N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C,1.7840323332876875,0.4707658359148811,0.6266417955146361
WH-4-023,11844351,CC1=C(C(=CC=C1)C)OC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C,COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1,2.094797622083416,0.5771480544135471,0.6868202859612045
BI-2536,11364421,CCC1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C,CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,1.6158990883706976,0.47887435532139755,0.2316396991503307
BMS-536924,135440466,CC1=CC(=CC2=C1N=C(N2)C3=C(C=CNC3=O)NCC(C4=CC(=CC=C4)Cl)O)N5CCOCC5,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,1.1788597339467304,0.3773300389652986,0.4830280057158014
BMS-509744,11467730,CC1=CC(=C(C=C1SC2=CN=C(S2)NC(=O)C3=CC=C(C=C3)CNC(C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC,COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1,1.0672682741617312,0.3662193395233859,0.4757634616536464
CMK,16663089,CC1=CC=C(C=C1)C2=C(N(C3=NC=NC(=C23)N)CCCO)C(=O)CCl,Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1,1.2178825217411686,0.42178511579967265,0.5186448074339646
Pyrimethamine,4993,CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,1.4484964392695383,0.4470556906203302,0.5304186738998365
A-443654,10172943,CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OCC(CC4=CNC5=CC=CC=C54)N,Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4c[nH]c5ccccc45)c3)cc12,1.393445082805318,0.47079546977657494,0.2675602597780421
GW843682X,9826308,COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=CC=C4C(F)(F)F)OC,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC,1.8120172915675288,0.5133074116874874,0.2019440570211091
Entinostat,4261,C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3,Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,1.4173870232826753,0.39630103110858506,0.4301482856873935
Parthenolide,7251185,CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C,C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,1.181901501709172,0.48194777784142045,0.5083041696258204
GSK319347A,11626927,COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C#N)OCC4=CC=CC=C4S(=O)(=O)C)OC,COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC,0.6033209834726768,0.3093396065629786,0.2054051972721594
TGX221,9907093,CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)NC3=CC=CC=C3)N4CCOCC4,Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1,1.1389997451426277,0.42621205717950983,0.3973851064011842
Bortezomib,387447,B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,1.546798327927822,0.40006325999064296,0.0516219014452078
XMD8-85,46844147,CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)OC,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C,1.170446500188428,0.3804652070609633,0.479528360814245
Seliciclib,160355,CCC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3,CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,0.9399557175633094,0.40135651364335145,0.356993728020262
Salubrinal,5717801,C1=CC=C(C=C1)C=CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC3=C2N=CC=C3,O=C(C=Cc1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,1.0706586676267469,0.40612206893824077,0.4147635386629474
Lapatinib,208908,CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,1.10462158920802,0.5080785603053761,0.3788515346242374
GSK269962A,16095342,CCN1C2=CC(=NC=C2N=C1C3=NON=C3N)OC4=CC=CC(=C4)NC(=O)C5=CC=C(C=C5)OCCN6CCOCC6,CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,1.3374068698172754,0.32334997298000645,0.4830280057158014
Doxorubicin,31703,CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1,1.3534339288481343,0.3673397012196084,0.1774936039497215
Etoposide,36462,CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,1.9563438325210436,0.43370517611470394,0.6868202859612045
Gemcitabine,60750,C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F,Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1,1.8102276721352843,0.45437533485440257,0.1755384233629106
Mitomycin-C,5746,CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,1.5839522146316465,0.35272558101446494,0.2898416175375848
Vinorelbine,5311497,CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC31C54)C2,1.6295237238189633,0.49251956363832994,0.1131523329539912
NSC-87877,92577,C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,0.8446346405251988,0.4325350239039409,0.2080149569175743
Bicalutamide,2375,CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,0.6702079127572975,0.238721006407622,0.2566720002738109
QS11,42623900,C1CC2=C(C1)C=C(C=C2)OC3=NC(=C4C(=N3)N(C=N4)CC5=CC=C(C=C5)C6=CC=CC=C6)NC(CC7=CC=CC=C7)CO,OCC(Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1,1.3854891398711413,0.44494650497243954,0.5798500885606962
CP466722,44551660,COC1=C(C=C2C(=C1)C(=NC=N2)N3C(=NC(=N3)C4=CC=CC=N4)N)OC,COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC,1.258173928032756,0.3707248440932963,0.5052024061128272
Midostaurin,9829523,CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC,COC1C(N(C)C(=O)c2ccccc2)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,1.255840495787396,0.38105131116961666,0.308503538149552
CHIR-99021,9956119,CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1,0.9241691912060505,0.35972098630663646,0.4035971900161719
Ponatinib,24826799,CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,1.61487852800264,0.4522870591093357,0.3352899400183111
AZD6482,44137675,CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)NC3=CC=CC=C3C(=O)O)N4CCOCC4,Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,1.1832563477528657,0.350793438478616,0.4717846477680137
JNK-9L,146156476,C1COCCN1C2=CC(=CC(=C2)C3=NC(=NC=C3)N)F,Nc1nccc(-c2cc(F)cc(N3CCOCC3)c2)n1,1.056181676866049,0.39321324366566374,0.2005878376643934
PF-562271,11713159,CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C,CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,1.059932326487886,0.36329327530630945,0.4232088920072902
HG6-64-1,53302361,CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)C=CC4=CN=C5C(=C4OC)C=CN5)C(F)(F)F,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C=Cc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1,1.6455399506413018,0.31262386172785167,0.5485415294047181
JQ1,46907787,CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2,1.1462802727872905,0.31937202852859986,0.3612206829869341
DMOG,560326,COC(=O)CNC(=O)C(=O)OC,COC(=O)CNC(=O)C(=O)OC,1.4205654408435653,0.34291401810668076,0.1334913450102251
FTI-277,3005532,COC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)NCC(CS)N)C2=CC=CC=C2,COC(=O)C(CCSC)NC(=O)c1ccc(NCC(N)CS)cc1-c1ccccc1,0.7666976861384305,0.3224416402719944,0.2935894035201807
OSU-03012,10027278,C1=CC=C2C(=C1)C=CC3=C2C=CC(=C3)C4=CC(=NN4C5=CC=C(C=C5)NC(=O)CN)C(F)(F)F,NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1,1.2623272280293147,0.39441332209620006,0.407075443445225
Shikonin,479503,CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C,CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O,1.3327586687396205,0.3487054818336366,0.2982527445259222
AKT inhibitor VIII,135398501,C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=C(N=C6C=C7C(=NC=N7)C=C6N5)C8=CC=CC=C8,O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1,1.0381334049661806,0.3404419785308144,0.4361678460498507
Embelin,3218,CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O,CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O,1.0253625012562624,0.42088403583467104,0.4118585766969855
FH535,3463933,CC1=C(C=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl,Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl,1.2184207814249657,0.3062886902360682,0.4608108223737689
PAC-1,135421197,C=CCC1=C(C(=CC=C1)C=NNC(=O)CN2CCN(CC2)CC3=CC=CC=C3)O,C=CCc1cccc(C=NNC(=O)CN2CCN(Cc3ccccc3)CC2)c1O,1.2201563075580777,0.5151480036257866,0.4830280057158014
IPA-3,521106,C1=CC=C2C(=C1)C=CC(=C2SSC3=C(C=CC4=CC=CC=C43)O)O,Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12,1.5747017387713955,0.5039767645172889,0.52855333749754
GSK650394,25022668,C1CCC(C1)C2=C(C=CC(=C2)C3=CNC4=C3C=C(C=N4)C5=CC=CC=C5)C(=O)O,O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1,1.610431606893217,0.4329572528350746,0.6280835807613653
BAY-61-3606,11784504,COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)C(=O)N)OC.Cl.Cl,COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC.Cl.Cl,1.4875153431058898,0.3915519443552563,0.583704831905809
5-Fluorouracil,3385,C1=C(C(=O)NC(=O)N1)F,O=c1[nH]cc(F)c(=O)[nH]1,1.7723467005034237,0.43124652893655746,0.652478416004244
Thapsigargin,446378,CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O,CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O,1.983335667861865,0.5367589257844289,0.1389461704985924
Obatoclax Mesylate,16681698,CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C.CS(=O)(=O)O,COc1cc(=C2C=c3ccccc3=N2)[nH]c1=Cc1[nH]c(C)cc1C.CS(=O)(=O)O,1.709358027803353,0.3590264452904492,0.2598464947933156
BMS-754807,24785538,CC1(CCCN1C2=NN3C=CC=C3C(=N2)NC4=NNC(=C4)C5CC5)C(=O)NC6=CN=C(C=C6)F,CC1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1,1.6655828567170805,0.3387288127655182,0.4636901145727267
Linsitinib,11640390,CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)O,CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1,1.4266020420286567,0.4955206152941689,0.5038932479956191
Bexarotene,82146,CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,1.084555747085104,0.26862776655773735,0.4298873097228521
Bleomycin,5360373,CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O,Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1,2.278370956343821,0.4243064886965934,0.7541649196964122
LFM-A13,54676905,CC(=C(C#N)C(=O)NC1=C(C=CC(=C1)Br)Br)O,CC(O)=C(C#N)C(=O)Nc1cc(Br)ccc1Br,0.7178401893433946,0.34027571588402616,0.2192369233928586
GW-2580,11617559,COC1=CC=C(C=C1)COC2=C(C=C(C=C2)CC3=CN=C(N=C3N)N)OC,COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,0.7122916295521242,0.28165170566766784,0.1210543428967476
Luminespib,135539077,CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4O)O)C(C)C,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,1.5844223458763227,0.5699546727044703,0.1196938452455313
Phenformin,8249,C1=CC=C(C=C1)CCN=C(N)N=C(N)N,NC(N)=NC(N)=NCCc1ccccc1,1.8594570201810632,0.3510494316433701,0.0644268368857438
Bryostatin 1,5280757,CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O,CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(C(C)O)OC(=O)CC(O)CC3CC(OC(C)=O)C(C)(C)C(O)(CC4CC(=CC(=O)OC)CC(C=CC(C)(C)C1(O)O2)O4)O3,0.8491781102262903,0.4242932968081047,0.0593228315464323
Pazopanib,10113978,CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,1.2952154846318735,0.3316357176521152,0.5020535813603265
Dacinostat,6445533,C1=CC=C2C(=C1)C(=CN2)CCN(CCO)CC3=CC=C(C=C3)C=CC(=O)NO,O=C(C=Cc1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO,1.2160748636505263,0.40255216893198814,0.0924753356322035
Epothilone B,448013,CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C,CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1,1.8532244757997247,0.4307672030140021,0.078232893239439
GSK1904529A,25124816,CCC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)S(=O)(=O)C)OC)NC4=NC=CC(=N4)C5=C(N=C6N5C=CC=C6)C7=CC(=C(C=C7)OC)C(=O)NC8=C(C=CC=C8F)F,CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1,0.6851557232853112,0.3358654308125158,0.2635942807759115
BMS-345541,9926054,CC1=CC2=C(C=C1)N=C(C3=NC=C(N23)C)NCCN.Cl,Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl,1.0879087716150586,0.276140511537801,0.446987652842071
Tipifarnib,159324,CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N,Cn1cncc1C(N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,1.6541659485496536,0.29903689212071216,0.5576072354516596
Avagacestat,46883536,C1=CC(=CC=C1S(=O)(=O)N(CC2=C(C=C(C=C2)C3=NOC=N3)F)C(CCC(F)(F)F)C(=O)N)Cl,NC(=O)C(CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1,0.6465306890522546,0.30872493895129705,0.2171277242040233
Ruxolitinib,25126798,C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3,N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,0.9120635326661476,0.47327750343862524,0.2316953169788395
AS601245,10109823,C1=CC=C2C(=C1)N=C(S2)C(C#N)C3=NC(=NC=C3)NCCC4=CN=CC=C4,N#CC(c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1,1.14348802297934,0.42167600967784014,0.4717846477680137
Ispinesib Mesylate,6450816,CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C.CS(=O)(=O)O,CS(=O)(=O)O.Cc1ccc(C(=O)N(CCCN)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1,1.7333326000930402,0.49741253307927635,0.2142441537105648
AT-7519,11338033,C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl,O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl,1.865880284246447,0.42504638901052855,0.5718325646664214
TAK-715,9952773,CCC1=NC(=C(S1)C2=CC(=NC=C2)NC(=O)C3=CC=CC=C3)C4=CC=CC(=C4)C,CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1,1.1685398583981268,0.37527111978630034,0.3996269327195407
BX-912,11754511,C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCC4=CN=CN4)Br,O=C(Nc1cccc(Nc2ncc(Br)c(NCCc3cnc[nH]3)n2)c1)N1CCCC1,1.770683821512682,0.38360178429402497,0.6596360027038821
ZSTK474,11647372,C1COCCN1C2=NC(=NC(=N2)N3C4=CC=CC=C4N=C3C(F)F)N5CCOCC5,FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1,1.6787039595811375,0.33346631514656067,0.4941772411845742
AS605240,5289247,C1=CC2=NC=CN=C2C=C1C=C3C(=O)NC(=O)S3,O=C1NC(=O)C(=Cc2ccc3nccnc3c2)S1,1.5749813210146613,0.3100622873173152,0.6156936398873953
GSK1070916,46885626,CCN1C=C(C(=N1)C2=CC=C(C=C2)NC(=O)N(C)C)C3=C4C=C(NC4=NC=C3)C5=CC=CC(=C5)CN(C)C,CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1,2.2157720451977454,0.5594120491165786,0.655302090374693
Enzastaurin,176167,CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,1.569473186597684,0.3918719347233549,0.6280835807613653
GSK429286A,11373846,CC1=C(C(CC(=O)N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=C(C=C4C(=C3)C=NN4)F,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1,1.1886892201550163,0.41216012375447036,0.326459540168907
FMK,644243,CC1=CC=C(C=C1)C2=C(N(C3=NC=NC(=C23)N)CCCO)C(=O)CF,Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1,0.8313358780154984,0.3720037740644635,0.2080149569175743
IC-87114,9908783,CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C=NC5=C(N=CN=C54)N,Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O,0.853781011014739,0.40308187300243553,0.1745971985727609
Idelalisib,11625818,CCC(C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5,CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,1.271707772788171,0.4060570850393859,0.3896627848274563
UNC0638,46224516,CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)C5CCCCC5,COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1,1.2392193041703237,0.4555064487688272,0.4907075443445225
Cabozantinib,25102847,COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,1.3352035226496606,0.30396162329928333,0.5095234835585142
Quizartinib,24889392,CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C3=CN4C5=C(C=C(C=C5)OCCN6CCOCC6)SC4=N3,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,1.0767239464160163,0.49937512375573995,0.3602152837792742
CP724714,9874913,CC1=NC=C(C=C1)OC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C=CCNC(=O)COC)C,COCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1,0.9378737959781044,0.38145882390334424,0.2769511162070352
STF-62247,704473,CC1=CC(=CC=C1)NC2=NC(=CS2)C3=CC=NC=C3,Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1,0.9724062062062012,0.49401758852892996,0.3344941772411846
NG-25,53340664,CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=C5C=CNC5=NC=C4)C(F)(F)F,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1,1.7092311136189111,0.33239670555783135,0.5919106007581137
VX-11e,11634725,CC1=CN=C(N=C1C2=CNC(=C2)C(=O)NC(CO)C3=CC(=CC=C3)Cl)NC4=C(C=C(C=C4)F)Cl,Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)NC(CO)c2cccc(Cl)c2)c1,1.4601369662987194,0.46908324423558095,0.5902634573753519
FR-180204,11493598,C1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=CC5=C(NN=C5N=N4)N,Nc1[nH]nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12,0.8676952774644054,0.36579151605420684,0.2080149569175743
ACY-1215,53340666,C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=NC=C(C=N3)C(=O)NCCCCCCC(=O)NO,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO,1.2676909338261286,0.36757052020235614,0.4662913176291403
Tubastatin A,49850262,CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO,CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1,1.3342109184133542,0.5294681383026224,0.4400183111004629
Zibotentan,9910224,CC1=CN=C(C(=N1)OC)NS(=O)(=O)C2=C(N=CC=C2)C3=CC=C(C=C3)C4=NN=CO4,COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1,0.5556464025774627,0.2570611742292987,0.0947642231900675
Sepantronium bromide,11178236,CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4.[Br-],COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-],2.3777880864294225,0.6634246701841267,0.1840180030632588
NSC-207895,42640,CN1CCN(CC1)C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-],CN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1,1.43574647655966,0.43141245141928614,0.4788695034611402
AR-42,6918848,CC(C)C(C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)C(=O)NO,CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1,1.706134415622342,0.43007201234074227,0.3722672393876905
CUDC-101,24756910,COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCCCCCC(=O)NO,C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1,1.749585592815278,0.37973690377029046,0.3722672393876905
Belinostat,6918638,C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO,O=C(C=Cc1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,1.881253540133448,0.4841349356323015,0.4327708802163105
I-BET-762,46943432,CCNC(=O)CC1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C,CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,1.7306417652269743,0.49984587883290627,0.6698354567935039
CAY10603,24951314,CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCCCCC(=O)NO,CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1,1.738968573973543,0.4022793692363425,0.5224696027175727
Linifanib,11485656,CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,0.9621804087819682,0.5874989220473459,0.2703582643814869
BIX02189,135659062,CN(C)CC1=CC(=CC=C1)N=C(C2=CC=CC=C2)C3=C(NC4=C3C=CC(=C4)C(=O)N(C)C)O,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)N(C)C)ccc23)c1,1.1988482433467056,0.3712555714858588,0.3896627848274563
Alectinib,49806720,CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,1.1102837172503035,0.5263011308576856,0.3258391874663084
Pelitinib,6445562,CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)C=CCN(C)C,CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C,1.8827020232259888,0.4072474505837508,0.6551780198341733
Omipalisib,25167777,COC1=C(C=C(C=N1)C2=CC3=C(C=CN=C3C=C2)C4=CN=NC=C4)NS(=O)(=O)C5=C(C=C(C=C5)F)F,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,1.881797913779482,0.3486505577279416,0.1590028151177814
JNJ38877605,46911863,CN1C=C(C=N1)C2=NN3C(=NN=C3C(C4=CC5=C(C=C4)N=CC=C5)(F)F)C=C2,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,1.000713830987561,0.21961401780176262,0.2951894856634351
SU11274,9549297,CC1=C(NC(=C1C(=O)N2CCN(CC2)C)C)C=C3C4=C(C=CC(=C4)S(=O)(=O)N(C)C5=CC(=CC=C5)Cl)NC3=O,Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1,1.208535963214255,0.45616362181183895,0.4751431089510478
WHI-P97,3796,COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C(=C3)Br)O)Br)OC,COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC,1.0320141624497046,0.4114607735005995,0.356993728020262
Masitinib,10074640,CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC(=CS4)C5=CN=CC=C5,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1,1.306645267532009,0.23253275972079065,0.4544746682182615
Amuvatinib,11282283,C1CN(CCN1C2=NC=NC3=C2OC4=CC=CC=C43)C(=S)NCC5=CC6=C(C=C5)OCO6,S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1,1.5592574935242176,0.4342878369364254,0.5655477500449221
NVP-BHG712,16747388,CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC3=C4C=NN(C4=NC(=N3)C5=CN=CC=C5)C,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C,1.6646950021848357,0.3934482075910006,0.6156936398873953
OSI-930,9868037,C1=CC=C2C(=C1)C(=CC=N2)CNC3=C(SC=C3)C(=O)NC4=CC=C(C=C4)OC(F)(F)F,O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12,1.046713734759803,0.32360881130066277,0.356993728020262
OSI-027,135398516,COC1=CC=CC2=C1NC(=C2)C3=C4C(=NC=NN4C(=N3)C5CCC(CC5)C(=O)O)N,COc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12,2.2917013049386847,0.45828978157362416,0.7298342588710437
CX-5461,25257557,CC1=CN=C(C=N1)CNC(=O)C2=C3N(C4=CC=CC=C4S3)C5=C(C2=O)C=CC(=N5)N6CCCN(CC6)C,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1,1.997299026164121,0.5184323216722785,0.7048918019320778
PHA-793887,46191454,CC(C)CC(=O)NC1=NNC2=C1CN(C2(C)C)C(=O)C3CCN(CC3)C,CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,2.0589369905326,0.4533079905065376,0.7371330292892041
PI-103,9884685,C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)O,Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1,2.378107840392155,0.46398899165657254,0.767401962881517
PIK-93,6852167,CC1=C(SC(=N1)NC(=O)C)C2=CC(=C(C=C2)Cl)S(=O)(=O)NCCO,CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1,1.7047110717609009,0.33877933902036733,0.6387707604240646
SB52334,97489,C1=CC=C(C=C1)C2=C(C=CC=N2)C(=O)O,O=C(O)c1cccnc1-c1ccccc1,1.2713472997285604,0.4335640774087852,0.4300541632083786
TPCA-1,9903786,C1=CC(=CC=C1C2=CC(=C(S2)NC(=O)N)C(=O)N)F,NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O,1.656616577107786,0.3687495788492386,0.6618093763102277
Fedratinib,16722836,CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,1.5548803577814991,0.33335891351322,0.633345882997202
Foretinib,42642645,COC1=CC2=C(C=CN=C2C=C1OCCCN3CCOCC3)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F,COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,1.3932832032491216,0.22284026637979049,0.2872404144811712
Y-39983,9810884,CC(C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)N,CC(N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,1.3650008796766333,0.42002582204693917,0.4400183111004629
YM201636,9956222,C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)NC(=O)C6=CN=C(C=C6)N,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1,1.261053395154624,0.37779048199399845,0.5298453824367454
Tivozanib,9911830,CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,0.7740033050333929,0.4280891578276217,0.1214393894018088
WYE-125132,25260757,CNC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCC5(CC4)OCCO5)C(=N2)N6CC7CCC(C6)O7,CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1,2.051665780122845,0.43069603801587786,0.5056687402134014
GSK690693,16725726,CCN1C2=C(C(=NC=C2OCC3CCCNC3)C#CC(C)(C)O)N=C1C4=NON=C4N,CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21,1.7616166489204876,0.5509855799650797,0.5798500885606962
SNX-2112,24772860,CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)O)C(F)(F)F)C,CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1,2.1593127077867944,0.5048989397576007,0.4789593476456545
QL-X-138,73707530,CC1=C(C=C(C=C1)N2C(=O)C=CC3=CN=C4C=CC(=CC4=C32)C5=CNN=C5)NC(=O)C=C,C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1C,1.68745458104513,0.3967124547670476,0.6413933549529816
T0901317,447912,C1=CC=C(C=C1)S(=O)(=O)N(CC(F)(F)F)C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O,O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,1.0551591054552882,0.389032066045407,0.3344941772411846
Selisistat,5113032,C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N,NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,0.6505641517185025,0.34736763420044475,0.1210543428967476
Tenovin-6,24772043,CC(C)(C)C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)NC(=O)CCCCN(C)C,CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,1.080313215284403,0.38650206172487034,0.3985659156833719
AT7867,11175137,C1CNCCC1(C2=CC=C(C=C2)C3=CNN=C3)C4=CC=C(C=C4)Cl,Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1,1.479970830933144,0.3709199301002567,0.5798500885606962
CI-1033,156414,C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,1.4601718418537428,0.2635548467845749,0.5298453824367454
PF-00299804,11511120,COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=CCN4CCCCC4,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCCCC1,1.2164220094493796,0.20734730954626882,0.407075443445225
TWS119,9549289,C1=CC(=CC(=C1)N)C2=CC3=C(N2)N=CN=C3OC4=CC=CC(=C4)O,Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1,1.3635197749101156,0.3104293897492019,0.5095234835585142
Torin 2,51358113,C1=CC(=CC(=C1)N2C(=O)C=CC3=CN=C4C=CC(=CC4=C32)C5=CN=C(C=C5)N)C(F)(F)F,Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1,1.9440732129213785,0.4822087068593144,0.3290350734583165
Pilaralisib,56599306,CC(C)(C(=O)NC1=CC(=CC=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=C(C=CC(=C4)OC)Cl)N,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1,1.0406063154063006,0.30670089201536316,0.4298873097228521
GSK1059615,23582824,C1=CC2=NC=CC(=C2C=C1C=C3C(=O)NC(=O)S3)C4=CC=NC=C4,O=C1NC(=O)C(=Cc2ccc3nccc(-c4ccncc4)c3c2)S1,1.5371657519378925,0.2554572079150751,0.2916385012278705
Voxtalisib,16123056,CCN1C2=NC(=NC(=C2C=C(C1=O)C3=CC=NN3)C)N,CCn1c(=O)c(-c2ccn[nH]2)cc2c(C)nc(N)nc21,0.9667161302177684,0.35722194228120463,0.3489248645919791
BIBF-1120,135423438,CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O,COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1,1.5909787239446005,0.29303926817451864,0.5919106007581137
AST-1306,24739943,C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl,C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,1.3072794129957206,0.19030234531520382,0.4279406857250425
Apitolisib,25254071,CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)C(C)O,Cc1c(CN2CCN(C(=O)C(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,1.517771139809219,0.40342709714877284,0.3741967502074972
kb NB 142-70,45258277,C1CSC2=C(C(=O)N1)SC3=C2C=C(C=C3)O,O=C1NCCSc2c1sc1ccc(O)cc21,1.1881655574995065,0.4257118420494677,0.4778812174314831
Sphingosine Kinase 1 Inhibitor II,66577038,CC1=CC(=CC(=C1)OCC2=CC=C(C=C2)CN3CCCC3CO)CS(=O)(=O)C4=CC=CC=C4,Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCCC3CO)cc2)c1,0.5524579475092274,0.28427813144732966,0.2250297341467797
CPI-613,24770514,C1=CC=C(C=C1)CSCCC(CCCCC(=O)O)SCC2=CC=CC=C2,O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1,0.9103879719335226,0.4052977590821455,0.1537319562929434
CAY10566,16732433,CC1=NN=C(O1)C2=NN=C(C=C2)N3CCC(CC3)OC4=C(C=CC(=C4)F)Cl,Cc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)nn2)o1,1.3058551293875702,0.6234645658717608,0.4144683363424005
Ara-G,135499520,C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N,Nc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1,1.0247907935102356,0.610707828953889,0.1814724178353541
Pemetrexed,135410875,C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O,Nc1nc2[nH]cc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1,1.8870413608880652,0.5746272737071882,0.6527864532082931
Alisertib,24771867,COC1=C(C(=CC=C1)F)C2=NCC3=CN=C(N=C3C4=C2C=C(C=C4)Cl)NC5=CC(=C(C=C5)C(=O)O)OC,COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,1.8278854220126703,0.5820077708581897,0.5820833582900512
Flavopiridol,5287969,CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O,CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,1.0944142918755602,0.3980799584541245,0.1503307121649026
C-75,4248455,CCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O,C=C1C(=O)OC(CCCCCCCC)C1C(=O)O,1.196326760417334,0.4941078069426448,0.3588890124840633
Trichostatin A,444732,CC(C=C(C)C=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C,CC(C=CC(=O)NO)=CC(C)C(=O)c1ccc(N(C)C)cc1,1.1808359697873247,0.2994404135471769,0.1383300960904945
Panobinostat,6918837,CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO,Cc1[nH]c2ccccc2c1CCNCc1ccc(C=CC(=O)NO)cc1,1.3170735779456937,0.3064058049935069,0.0901393868348321
LCL161,24737642,CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C3=NC(=CS3)C(=O)C4=CC=C(C=C4)F)NC,CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1,1.1572384271151956,0.46331588231038406,0.3521293071729885
IMD-0354,5081913,C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)O,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O,1.276278113901922,0.43051842307129834,0.3119989047566078
MIM1,135691163,CC1=CSC(=NC2CCCCC2)N1N=CC3=C(C(=C(C=C3)O)O)O,Cc1csc(=NC2CCCCC2)n1N=Cc1ccc(O)c(O)c1O,1.0654072922334463,0.3799864074152786,0.3909804995336659
ETP-45835,71755761,C1CNCCC1C2=CC(=NN2)C3=CC=NC=C3.Cl.Cl,Cl.Cl.c1cc(-c2cc(C3CCNCC3)[nH]n2)ccn1,0.6387132224354938,0.28783643788523944,0.1210543428967476
CD532,77232197,C1CCC(C1)C2=CC(=NN2)NC3=NC(=NC=C3)NC4=CC=C(C=C4)NC(=O)NC5=CC=CC(=C5)C(F)(F)F,O=C(Nc1ccc(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)cc1)Nc1cccc(C(F)(F)F)c1,0.9936570725591476,0.213120494360403,0.2072919251469594
NSC319726,5351307,CC(=NNC(=S)N1CCC1)C2=CC=CC=N2,CC(=NNC(=S)N1CCC1)c1ccccn1,2.1635337901207845,0.4949310475534617,0.1564101686503692
ARRY-520,44224257,CN(C(=O)N1C(SC(=N1)C2=C(C=CC(=C2)F)F)(CCCN)C3=CC=CC=C3)OC,CON(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1,2.121238694500218,0.5238529492057374,0.1815152007803609
SB505124,9858940,CC1=NC(=CC=C1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=C(C=C3)OCO4,Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1,1.0265303810155957,0.38040057649597847,0.3973851064011842
A-83-01,16218924,CC1=NC(=CC=C1)C2=NN(C=C2C3=CC=NC4=CC=CC=C34)C(=S)NC5=CC=CC=C5,Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1,0.7940325278922293,0.2531555678686348,0.2769511162070352
LDN-193189,25195294,C1CN(CCN1)C2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC6=CC=CC=C56)N=C3,c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1,0.6826273226786931,0.2562641881716834,0.1770229915546466
FTY-720,107969,CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N.Cl,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl,0.6686391001471911,0.2506185214903332,0.2635942807759115
BAM7,3101542,CCOC1=CC=CC=C1N=NC2=C(NN(C2=O)C3=NC(=CS3)C4=CC=CC=C4)C,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,0.8510838997142793,0.37557999878911213,0.2436317586357374
AGI-6780,71299339,C1CC1NS(=O)(=O)C2=CC(=C(C=C2)C3=CSC=C3)NC(=O)NC4=CC=CC(=C4)C(F)(F)F,O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1,0.6212097632389809,0.19455475009037998,0.2255730775483661
Kobe2602,3827738,C1=CC(=CC=C1NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])F,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NNC(=S)Nc1ccc(F)cc1,0.8753684589053224,0.36329803270595584,0.2712695411101318
LGK974,46926973,CC1=CC(=CN=C1C2=CC(=NC=C2)C)CC(=O)NC3=NC=C(C=C3)C4=NC=CN=C4,Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1,0.7746150187579494,0.3041553403448134,0.3463108266520634
Wnt-C59,57519544,CC1=NC=CC(=C1)C2=CC=C(C=C2)CC(=O)NC3=CC=C(C=C3)C4=CN=CC=C4,Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1,0.7344151928634983,0.32268582023522113,0.3087088962855847
RU-SKI 43,46006640,CCC(C)CNCC(=O)N1CCC2=C(C1COC3=CC=CC(=C3)C)C=CS2,CCC(C)CNCC(=O)N1CCc2sccc2C1COc1cccc(C)c1,1.0908798140929716,0.4647413016727986,0.3588890124840633
AICA Ribonucleotide,65110,C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N,NC(=O)c1ncn(C2OC(COP(=O)(O)O)C(O)C2O)c1N,1.271749462313424,0.3420496835098414,0.0104818215266666
Vinblastine,13342,CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,1.4207422699619436,0.43723163521149266,0.0846375001069573
Cisplatin,5702198,N.N.Cl[Pt]Cl,Cl[Pt]Cl.N.N,1.0403783904512365,0.33454848585001623,0.4088466573685066
Cytarabine,6253,C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,1.5812392960140178,0.3463777377062789,0.3939196878556332
Docetaxel,148124,CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O,CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,1.460840580838798,0.3704506283114497,0.0622534632793983
Methotrexate,126941,CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,1.66280029388019,0.5456099497918908,0.2898416175375848
Tretinoin,444795,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,1.2937324459264548,0.4030918492519698,0.4362362987618616
Gefitinib,123631,COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,1.0894084619427649,0.38845498455272104,0.2834626804370705
Navitoclax,24978538,CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NC(CCN5CCOCC5)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)Cl)C,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,1.7752547774207856,0.5461248430148992,0.5334819327623236
Vorinostat,5311,C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO,O=C(CCCCCCC(=O)Nc1ccccc1)NO,1.100350702653832,0.32422669704388324,0.3446850747418049
Nilotinib,644241,CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,1.2382860466528414,0.5609558262504535,0.3819276283702265
Refametinib,44182295,COC1=CC(=C(C(=C1NS(=O)(=O)C2(CC2)CC(CO)O)NC3=C(C=C(C=C3)I)F)F)F,COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1,1.6719837605508414,0.40880411008281625,0.5723587948900051
CI-1040,6918454,C1CC1CONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl,O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,1.4051045411677603,0.3471943390764709,0.5395100497137821
Temsirolimus,6918289,CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC,COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C(C)(CO)CO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,1.57936108489735,0.3482451584076298,0.1785760124583935
Olaparib,23725625,C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,0.8969006226224981,0.3476713812306187,0.3646903798269857
Veliparib,11960529,CC1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N,CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1,0.7419411834504385,0.2907451721089362,0.271000008556589
Bosutinib,5328940,CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,1.3159015475487532,0.4331313842814684,0.4857318878402313
Lenalidomide,216326,C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,0.771584883653296,0.33065378486604224,0.271000008556589
Axitinib,6450551,CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4,CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1,1.2575903802239463,0.3046197857393277,0.4232088920072902
AZD7762,11152667,C1CC(CNC1)NC(=O)C2=C(C=C(S2)C3=CC(=CC=C3)F)NC(=O)N,NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC1CCCNC1,1.3618500999761922,0.23798834122301177,0.2590977932556965
GW441756,9943465,CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC=N4)NC3=O,Cn1cc(C=C2C(=O)Nc3cccnc32)c2ccccc21,1.0776182522735878,0.37937696729616843,0.4088466573685066
Lestaurtinib,126565,CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O,CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O,1.5169200941738508,0.31289403202813687,0.2753724255362842
SB216763,176158,CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C(C=C(C=C4)Cl)Cl,Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21,0.8549315532831758,0.43043456882481296,0.2769511162070352
Tanespimycin,6505803,CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC,C=CCNC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O,1.7560729204801948,0.4189865232603112,0.3575114016548443
VX-702,10341154,C1=CC(=C(C(=C1)F)N(C2=NC(=C(C=C2)C(=O)N)C3=C(C=C(C=C3)F)F)C(=O)N)F,NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F,0.8724641287936088,0.34118915107030373,0.3819276283702265
Motesanib,11667893,CC1(CNC2=C1C=CC(=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4)C,CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,0.9173474548119684,0.27128734332795434,0.3463108266520634
KU-55933,5278396,C1COCCN1C2=CC(=O)C=C(O2)C3=C4C(=CC=C3)SC5=CC=CC=C5S4,O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1,0.9200411370206676,0.369210798348065,0.356993728020262
Elesclomol,300471,CN(C(=S)C1=CC=CC=C1)NC(=O)CC(=O)NN(C)C(=S)C2=CC=CC=C2,CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1,1.722028974972296,0.41180677362370977,0.1557812593587692
Afatinib,10184653,CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4,CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1,1.4983394119014088,0.5984452619284324,0.4857318878402313
Vismodegib,24776445,CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,0.8161823729400703,0.41943450157553774,0.2951894856634351
PLX-4720,24180719,CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)Cl)F,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F,1.1381021847997632,0.4470780766733842,0.356993728020262
BX795,10077147,C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCCNC(=O)C4=CC=CS4)I,O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1,1.2173046633488878,0.32452101007505935,0.5186448074339646
NU7441,11327430,C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC5=C4SC6=CC=CC=C56,O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12,0.9060638907631232,0.3766245119591855,0.3712447270020279
SL0101,10459196,CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C)OC(=O)C,CC(=O)OC1C(C)OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C1OC(C)=O,0.827549316835212,0.38660683564917303,0.2951894856634351
Doramapimod,156422,CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,0.8673682673271508,0.3432119304420217,0.3162558077847847
JNK Inhibitor VIII,11624601,CCOC1=C(C(=CC(=N1)NC(=O)CC2=C(C=CC(=C2)OC)OC)N)C#N,CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N,0.7968312883071282,0.34320060240444517,0.2386004843029374
Wee1 Inhibitor,10384072,C1=CC=C(C(=C1)C2=CC3=C(C4=C(N3)C=CC(=C4)O)C5=C2C(=O)NC5=O)Cl,O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21,1.1168458547520037,0.34218475177976043,0.4454260753493227
PD173074,1401,CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C,CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1,1.1302332532231387,0.428762337752541,0.4088466573685066
ZM447439,9914412,COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OCCCN5CCOCC5,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1,1.2037009645568295,0.3762514158031343,0.496427624091932
RO-3306,135400873,C1=CC2=C(C=CC(=C2)C=C3C(=O)NC(=NCC4=CC=CS4)S3)N=C1,O=C1NC(=NCc2cccs2)SC1=Cc1ccc2ncccc2c1,0.9959821339526844,0.40440710118405715,0.4035971900161719
MK-2206,24964624,C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN5C4=NNC5=O)C6=CC=CC=C6)N,NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,1.366010668144984,0.35039427398144557,0.5034696968400517
Palbociclib,5330286,CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,1.5255899046771404,0.42557128423639834,0.5766884289246934
Dactolisib,11977753,CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC6=CC=CC=C6N=C5,Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21,1.2501617788762076,0.3712122707539455,0.1063070617529028
Pictilisib,17755052,CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6,CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,1.2104659487391722,0.3379067444564376,0.4016120613678563
AZD8055,25262965,CC1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCOCC5C,COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1CO,1.0823428243353228,0.28414214667239024,0.2195706303639117
PD0325901,9826528,C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOCC(CO)O,O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,1.919127188390629,0.40859169814942026,0.335076025293277
SB590885,135421339,CN(C)CCOC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC5=C(C=C4)C(=NO)CC5,CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)[nH]2)cc1,1.1979088746353783,0.4761903098404562,0.4298873097228521
Selumetinib,10127622,CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,1.477399937659592,0.49474103340649245,0.5233338182067101
CCT007093,2314623,C1CC(=CC2=CC=CS2)C(=O)C1=CC3=CC=CS3,O=C1C(=Cc2cccs2)CCC1=Cc1cccs1,0.7343416648940746,0.35090225871802255,0.2947830476858705
EHT-1864,9938202,C1COCCN1CC2=CC(=O)C(=CO2)OCCCCCSC3=C4C=CC(=CC4=NC=C3)C(F)(F)F.Cl.Cl,Cl.Cl.O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12,0.8754855425388641,0.359683812133802,0.37591234630227
PF-4708671,51371303,CCC1=CN=CN=C1N2CCN(CC2)CC3=NC4=C(N3)C=C(C=C4)C(F)(F)F,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1,0.911951792181784,0.332548497332923,0.3355209679213478
Serdemetan,11609586,C1=CC=C2C(=C1)C(=CN2)CCNC3=CC=C(C=C3)NC4=CC=NC=C4,c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1,0.9813661463574722,0.2867719069703204,0.4153453867150399
AZD4547,51039095,CC1CN(CC(N1)C)C2=CC=C(C=C2)C(=O)NC3=NNC(=C3)CCC4=CC(=CC(=C4)OC)OC,COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1,1.182509937210653,0.33858112032275617,0.4088466573685066
Capivasertib,25227436,C1CN(CCC1(C(=O)NC(CCO)C2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4,NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,1.6955148830607685,0.3470177741790987,0.6403366162113135
TW 37,11455910,CC(C)C1=CC=CC=C1CC2=CC(=C(C(=C2O)O)O)C(=O)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=CC=C4C(C)(C)C,CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O,1.1801135260141946,0.32330429466959937,0.2203107753125294
ZG-10,57340680,CN(C)CC=CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=CC(=N3)C4=CN=CC=C4,CN(C)CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1,1.1753207303297766,0.42488386124502375,0.3886359941472931
XMD8-92,46843772,CCOC1=C(C=CC(=C1)N2CCC(CC2)O)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C,CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C,1.0166554036088793,0.44364296212309307,0.466924505215241
CCT-018159,984170,CCC1=CC(=C(C=C1O)O)C2=NNC(=C2C3=CC4=C(C=C3)OCCO4)C,CCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O,1.067231295257245,0.38078780687734326,0.466924505215241
Rucaparib,9931954,CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,0.9799687109770528,0.3725390558867064,0.3646903798269857
AZ20,46244454,CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=O)(=O)C)C4=C5C=CNC5=CC=C4,CC1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1,1.1248852731894745,0.30925160641670985,0.3223694906262567
KU-60019,15953870,CC1CN(CC(O1)C)CC(=O)NC2=CC3=C(C=C2)SC4=C(C3)C=CC=C4C5=CC(=O)C=C(O5)N6CCOCC6,CC1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC(C)O1,0.9935438752684256,0.43050835395150966,0.4035971900161719
Tamoxifen,2733526,CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3,CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,0.7583427932484029,0.30036198881479337,0.2854478090853862
Fulvestrant,104741,CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F,CC12CCC3c4ccc(O)cc4CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3C1CCC2O,0.8480759911677187,0.2541293325538274,0.2947830476858705
PFI-1,71271629,CN1CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3OC)NC1=O,COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2,1.085043844831458,0.3752238066424777,0.4478860946872139
IOX2,54685215,C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)NCC(=O)O)O,O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O,0.7213973573256263,0.3269059312563406,0.1253326373974279
YK-4-279,44632017,COC1=CC=C(C=C1)C(=O)CC2(C3=C(C=CC(=C3NC2=O)Cl)Cl)O,COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1,1.2745462852508884,0.5009048736240804,0.4662913176291403
(5Z)-7-Oxozeaenol,9863776,CC1CC=CC(=O)C(C(CC=CC2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O,COc1cc(O)c2c(c1)C=CCC(O)C(O)C(=O)C=CCC(C)OC2=O,1.425504610329861,0.23897501958872258,0.350905714945794
Piperlongumine,637858,COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O,COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC,0.9550868595859549,0.5077123938462593,0.345553568525443
Daporinad,6914657,C1CN(CCC1CCCCNC(=O)C=CC2=CN=CC=C2)C(=O)C3=CC=CC=C3,O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,3.077900546054837,0.5810742524437542,0.4188321967330943
Talazoparib,135565082,CN1C(=NC=N1)C2C(NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F,Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(F)cc1,1.848798788699883,0.39584569092457467,0.641748453396538
UNC1215,57339144,C1CCN(C1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)C(=O)N4CCC(CC4)N5CCCC5)NC6=CC=CC=C6,O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1,0.5469246488342973,0.2755971721930898,0.2310535728037375
UNC0642,53315878,CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)N5CCC(CC5)(F)F,COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1,0.6146018498755045,0.28634995742849667,0.2009301012244478
SGC0946,56962337,CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)CC2C(C(C(O2)N3C=C(C4=C(N=CN=C43)N)Br)O)O,CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2cc(Br)c3c(N)ncnc32)C(O)C1O,0.5637726890732463,0.27948002654642573,0.2124601049037811
XAV939,135418940,C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F,O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,0.8890212127696525,0.3388835742313018,0.3359145710154104
Trametinib,11707110,CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,2.5077182083981016,0.5174364561889371,0.4356801204767731
Dabrafenib,44462760,CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,1.9467319897347173,0.6358296807275176,0.5883724512060512
Temozolomide,5394,CN1C(=O)N2C=NC(=C2N=N1)C(=O)N,Cn1nnc2c(C(N)=O)ncn2c1=O,0.7843183253963745,0.37305663435717556,0.124956147481368
AZD3514,46893585,CC(=O)N1CCN(CC1)CCOC2=CC=C(C=C2)C3CCN(CC3)C4=NN5C(=NN=C5C(F)(F)F)CC4,CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1,0.9670067570625132,0.2837856379373088,0.4298873097228521
AZD6738,54761306,CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=N)(=O)C)C4=C5C=CNC5=NC=C4,CC1COCCN1c1cc(C2(S(C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1,1.197407611409795,0.3652486948135227,0.4279406857250425
AZD5438,16747683,CC1=NC=C(N1C(C)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)C,Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C,0.9025307380060654,0.293560899704948,0.2298898766995525
AZD6094,68289010,CC(C1=CN2C=CN=C2C=C1)N3C4=NC(=CN=C4N=N3)C5=CN(N=C5)C,CC(c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21,0.9159102774008384,0.5003821285981407,0.2708545465435659
AZD4877,10368812,CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C(=NS3)C)C(=O)N2CC4=CC=CC=C4)C(C)C,Cc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1,1.547758477029677,0.500978268917951,0.1071755555365409
AZD8931,11488320,CNC(=O)CN1CCC(CC1)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC,CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1,1.5013041561537814,0.31491705450596785,0.5038932479956191
BPTES,3372016,C1=CC=C(C=C1)CC(=O)NC2=NN=C(S2)CCSCCC3=NN=C(S3)NC(=O)CC4=CC=CC=C4,O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1,1.194706765727342,0.4139138516764818,0.4536703488521336
AZD5582,49847690,CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C(=O)NC3C(CC4=CC=CC=C34)OCC#CC#CCOC5CC6=CC=CC=C6C5NC(=O)C7CCCN7C(=O)C(C8CCCCC8)NC(=O)C(C)NC)NC,CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC1c2ccccc2CC1OCC#CC#CCOC1Cc2ccccc2C1NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C1CCCCC1,2.098493187294323,0.4817516919983948,0.7101113212229077
AZD1480,16659841,CC1=CC(=NN1)NC2=NC(=NC=C2Cl)NC(C)C3=NC=C(C=N3)F,Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1,1.1152514926542116,0.26926324736899854,0.3886359941472931
AZD2014,25262792,CC1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=CC=C4)C(=O)NC)N5CCOCC5C,CNC(=O)c1cccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)c1,1.2930943310043743,0.38416549069680117,0.2733744620044665
AZD8186,52913813,CC(C1=CC(=CC2=C1OC(=CC2=O)N3CCOCC3)C(=O)N(C)C)NC4=CC(=CC(=C4)F)F,CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,1.196870274629202,0.3618439640885493,0.4279406857250425
AZD8835,76685059,CCN1C(=NC(=N1)C2CCN(CC2)C(=O)CCO)C3=CN=C(C(=N3)C4=NN=C(O4)C(C)(C)C)N,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1,1.2162915595077597,0.3348009960779735,0.4778812174314831
AZD1208,58423153,C1CC(CN(C1)C2=C(C=CC=C2C3=CC=CC=C3)C=C4C(=O)NC(=O)S4)N,NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1,1.046100080750285,0.2992349562355904,0.3909804995336659
AZD1332,49831044,CC(C)OC1=NNC(=C1)NC2=NC(=NC=C2Cl)NC(C)C3=NC=C(C=C3)F,CC(C)Oc1cc(Nc2nc(NC(C)c3ccc(F)cn3)ncc2Cl)[nH]n1,1.178261307619588,0.19857883926247072,0.4232088920072902
SN-38,104842,CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC,1.757149565972152,0.3562568681336837,0.0920646193601382
Pevonedistat,16720766,C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)C5CC(C(C5)O)COS(=O)(=O)N,NS(=O)(=O)OCC1CC(n2ccc3c(NC4CCc5ccccc54)ncnc32)CC1O,1.512608550808136,0.4366230021127304,0.4232987361918045
PFI-3,78243717,C1C2CN(C1CN2C3=CC=CC=N3)C=CC(=O)C4=CC=CC=C4O,O=C(C=CN1CC2CC1CN2c1ccccn1)c1ccccc1O,0.6089805263417699,0.29240499751657345,0.1836201216746956