drug_id,drug_name,smiles,chembl_id,moa_class,target_genes,n_targets,has_smiles,has_targets,smiles_source,target_source
2_methoxyestradiol_2_meoe2,2-Methoxyestradiol (2-MeOE2),COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,CHEMBL299613,Angiogenesis,HIF,1,True,True,chembl,sciplex3
_jq1,(+)-JQ1,CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C,,Epigenetics,Epigenetic Reader Domain,1,True,True,pubchem,sciplex3
a_366,A-366,CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1,CHEMBL84617,Epigenetics,Histone Methyltransferase,1,True,True,chembl,sciplex3
abt_737,ABT-737,CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-],CHEMBL376408,Apoptosis,Bcl-2,1,True,True,chembl,sciplex3
ac480_bms_599626,AC480 (BMS-599626),Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12,CHEMBL1645462,Protein Tyrosine Kinase,EGFR|ERBB2|ERBB4,3,True,True,chembl,chembl
ag_490_tyrphostin_b42,AG-490 (Tyrphostin B42),N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,CHEMBL1257042,Protein Tyrosine Kinase,EGFR,1,True,True,chembl,sciplex3
ag_14361,AG-14361,CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1,CHEMBL65892,DNA Damage,PARP,1,True,True,chembl,sciplex3
aicar_acadesine,AICAR (Acadesine),NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,CHEMBL1551724,PI3K/Akt/mTOR,PRKAA1|PRKAA2|PRKAB1|PRKAB2|PRKAG1|PRKAG2|PRKAG3,7,True,True,chembl,chembl
amg_900,AMG-900,Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1,CHEMBL2140408,Cell Cycle,AURKA|AURKB|AURKC,3,True,True,chembl,chembl
ar_42,AR-42,CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1,CHEMBL191482,Epigenetics,HDAC,1,True,True,chembl,sciplex3
at9283,AT9283,C1CC1NC(=O)NC2=C(NN=C2)C3=NC4=C(N3)C=C(C=C4)CN5CCOCC5,CHEMBL495727,JAK/STAT,FLT3,1,True,True,drug_target_prior,drug_target_prior
az_960,AZ 960,CC1=CC(=NN1)NC2=C(C=C(C(=N2)NC(C)C3=CC=C(C=C3)F)C#N)F,,JAK/STAT,JAK,1,True,True,pubchem,sciplex3
azd1480,AZD1480,Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1,CHEMBL1231124,JAK/STAT,JAK2,1,True,True,chembl,chembl
abexinostat_pci_24781,Abexinostat (PCI-24781),CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12,CHEMBL2103863,Cytoskeletal Signaling,HDAC1|HDAC10|HDAC11|HDAC2|HDAC3|HDAC4|HDAC5|HDAC6|HDAC7|HDAC8|HDAC9,11,True,True,chembl,chembl
alendronate_sodium_trihydrate,Alendronate sodium trihydrate,NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+],CHEMBL675,Others,FDPS,1,True,True,chembl,chembl
alisertib_mln8237,Alisertib (MLN8237),COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,CHEMBL483158,Cell Cycle,AURKA,1,True,True,chembl,chembl
altretamine,Altretamine,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,CHEMBL1455,DNA Damage,CYP1A2,1,True,True,drug_target_prior,drug_target_prior
alvespimycin_17_dmag_hcl,Alvespimycin (17-DMAG) HCl,CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,CHEMBL383824,Cytoskeletal Signaling,HSP90AA1|HSP90AB1,2,True,True,chembl,chembl
aminoglutethimide,Aminoglutethimide,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,CHEMBL488,CYP11A1|CYP19A1,CYP11A1|CYP19A1|TBXAS1,3,True,True,chembl,drugcentral
amisulpride,Amisulpride,CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC,CHEMBL243712,Neuronal Signaling,ADRA2A|ADRA2C|DRD2|DRD3|DRD4|HTR1B|HTR1D|HTR2A|HTR2B|HTR6,10,True,True,drug_target_prior,drug_target_prior
anacardic_acid,Anacardic Acid,CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O,CHEMBL33778;CHEMBL455368,Epigenetics,Histone Acetyltransferase,1,True,True,pubchem,sciplex3
andarine,Andarine,CC(=O)NC1=CC=C(C=C1)OCC(C)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O,,Endocrinology & Hormones,Androgen Receptor,1,True,True,pubchem,sciplex3
aurora_a_inhibitor_i,Aurora A Inhibitor I,CCN1CCN(CC1)C(=O)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5Cl)F,,Cell Cycle,Aurora Kinase,1,True,True,pubchem,sciplex3
avagacestat_bms_708163,Avagacestat (BMS-708163),NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1,CHEMBL1090771,Proteases,APH1A|APH1B|NCSTN|PSEN1|PSEN2|PSENEN,6,True,True,chembl,chembl
azacitidine,Azacitidine,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,CHEMBL1489,DNMT1|DNMT3A,DNMT1|DNMT3A,2,True,True,chembl,drugcentral
bms_265246,BMS-265246,CCCCOC1=C(C=NC2=NNC=C12)C(=O)C3=C(C=C(C=C3F)C)F,,Cell Cycle,CDK,1,True,True,pubchem,sciplex3
bms_536924,BMS-536924,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,CHEMBL401930,Protein Tyrosine Kinase,IGF-1R,1,True,True,chembl,sciplex3
bms_754807,BMS-754807,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1,CHEMBL575448,Protein Tyrosine Kinase,IGF1R|INSR,2,True,True,chembl,chembl
bms_911543,BMS-911543,CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21,CHEMBL3545215,JAK/STAT,JAK2,1,True,True,chembl,chembl
brd4770,BRD4770,COC(=O)C1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC=CC=C3)CCCC4=CC=CC=C4,,Epigenetics,Histone Methyltransferase,1,True,True,pubchem,sciplex3
barasertib_azd1152_hqpa,Barasertib (AZD1152-HQPA),CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,CHEMBL215152,Cell Cycle,Aurora Kinase,1,True,True,chembl,sciplex3
baricitinib_ly3009104_incb028050,"Baricitinib (LY3009104, INCB028050)",CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3,CHEMBL2105759,Epigenetics,AAK1|BMP2K|GAK|JAK1|JAK2|JAK3|TYK2,7,True,True,drug_target_prior,drug_target_prior
belinostat_pxd101,Belinostat (PXD101),C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO,CHEMBL408513,Epigenetics,BRD4|HDAC1|HDAC11|HDAC2|HDAC3|HDAC4|HDAC5|HDAC6|HDAC7|HDAC9,10,True,True,drug_target_prior,drug_target_prior
bisindolylmaleimide_ix_ro_31_8220_mesylate,Bisindolylmaleimide IX (Ro 31-8220 Mesylate),Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,CHEMBL6291,TGF-beta/Smad,PKC,1,True,True,chembl,sciplex3
bosutinib_ski_606,Bosutinib (SKI-606),CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC,CHEMBL288441,Angiogenesis,AAK1|ABL1|ABL2|ALK|AXL|BLK|BMP2K|BMPR2|BMX|BTK|CAMK1D|CAMK2A|CAMK2G|CAMKK2|CASK|CDK14|CDK16|CDK7|CHEK1|CHEK2|CIT|CLK2|CLK3|CLK4|CSF1R|CSK|CSNK1A1|CSNK1D|CSNK1E|DDR1|DDR2|DMPK|DSTYK|EGFR|EIF2AK1|EPHA1|EPHA2|EPHA3|EPHA4|EPHA5|EPHB1|EPHB2|EPHB3|EPHB4|EPHB6|ERBB2|ERBB3|ERBB4|FER|FES|FGR|FLT3|FRK|FYN|GAK|GRK4|HCK|HIPK1|HIPK2|HIPK3|HUNK|IKBKE|IRAK1|IRAK4|ITK|JAK2|JAK3|KIT|LCK|LTK|LYN|MAP2K1|MAP2K2|MAP2K3|MAP2K4|MAP2K5|MAP2K6|MAP2K7|MAP3K1|MAP3K11|MAP3K12|MAP3K13|MAP3K2|MAP3K3|MAP3K4|MAP3K7|MAP3K9|MAP4K1|MAP4K2|MAP4K3|MAP4K4|MAP4K5|MAPK7|MAST1|MATK|MERTK|MINK1|MST1R|MYLK|MYO3A|NEK11|NEK2|NLK|NTRK1|NTRK2|NTRK3|NUAK1|PAK1|PAK2|PAK3|PDGFRA|PDGFRB|PHKG1|PHKG2|PIP5K1A|PKMYT1|PKN1|PKN2|PLK1|PLK2|PRKAA1|PRKCD|PRKCE|PRKCQ|PRKD3|PTK2|PTK2B|RET|RIOK3|RIPK2|ROCK1|ROCK2|RPS6KA2|RPS6KA3|RPS6KA6|RPS6KB1|SIK1|SIK2|SIK3|SLK|SRC|SRPK3|STK10|STK24|STK25|STK26|STK3|STK39|STK4|SYK|TAOK1|TAOK2|TAOK3|TBK1|TEC|TEK|TIE1|TLK1|TLK2|TNIK|TNK2|TNNI3K|TSSK1B|TXK|TYK2|TYRO3|ULK1|ULK2|VRK2|WEE1|YES1|ZAP70,172,True,True,drug_target_prior,drug_target_prior
busulfan,Busulfan,CS(=O)(=O)OCCCCOS(=O)(=O)C,CHEMBL820,DNA Damage,MMP9,1,True,True,drug_target_prior,drug_target_prior
cep_33779,CEP-33779,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1,CHEMBL2062804,JAK/STAT,JAK,1,True,True,chembl,sciplex3
cudc_101,CUDC-101,COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCCCCCC(=O)NO,CHEMBL598797,Epigenetics,EGFR,1,True,True,drug_target_prior,drug_target_prior
cudc_907,CUDC-907,COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1,CHEMBL3622533,Cytoskeletal Signaling,HDAC1|HDAC10|HDAC11|HDAC2|HDAC3|HDAC4|HDAC5|HDAC6|HDAC7|HDAC8|HDAC9|PIK3CA|PIK3CB|PIK3CD,14,True,True,chembl,chembl
cyc116,CYC116,Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,CHEMBL482967,Cell Cycle,AURKA|AURKB|AURKC|KDR,4,True,True,chembl,chembl
capecitabine,Capecitabine,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O,CHEMBL1773,DNA Damage,TYMS,1,True,True,drug_target_prior,drug_target_prior
carmofur,Carmofur,CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F,CHEMBL460499,DNA Damage,ASAH1|CYP2D6|MAPK3,3,True,True,drug_target_prior,drug_target_prior
cediranib_azd2171,Cediranib (AZD2171),COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1,CHEMBL491473,Protein Tyrosine Kinase,FLT1|FLT4|KDR|KIT|PDGFRA|PDGFRB,6,True,True,chembl,chembl
celecoxib,Celecoxib,CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F,CHEMBL118,Neuronal Signaling,ADRA2B|ADRB3|CA1|CA12|CA2|CA3|CA4|CA6|CA9|CYP2D6|DRD1|HDAC1|HDAC6|MAPK14|PDE4A|PDE5A|PDPK1|PTGES|PTGS1|PTGS2|SLC6A2|SLC6A3|SLC6A4,23,True,True,drug_target_prior,drug_target_prior
cerdulatinib_prt062070_prt2070,"Cerdulatinib (PRT062070, PRT2070)",CCS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4CC4)C(=O)N,CHEMBL4116008,JAK/STAT,SYK,1,True,True,drug_target_prior,drug_target_prior
cimetidine,Cimetidine,CC1=C(N=CN1)CSCCNC(=NC)NC#N,CHEMBL30,Neuronal Signaling,HTR2A|SLC47A1,2,True,True,drug_target_prior,drug_target_prior
clevudine,Clevudine,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,CHEMBL458875,DNA Damage,P,1,True,True,chembl,chembl
costunolide,Costunolide,C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12,CHEMBL86416,DNA Damage,Telomerase,1,True,True,chembl,sciplex3
crizotinib_pf_02341066,Crizotinib (PF-02341066),CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N,CHEMBL601719,Protein Tyrosine Kinase,AAK1|ABL1|ABL2|ACVR1|ACVR1B|ALK|AURKA|AURKB|AURKC|AXL|BLK|BMP2K|BMPR1B|BMX|BTK|CAMKK2|CASK|CDK11A|CDK7|CDKL2|COQ8B|CSF1R|DCLK1|DCLK2|DDR1|DMPK|DSTYK|DYRK2|EGFR|EIF2AK2|EPHA1|EPHA2|EPHA3|EPHA4|EPHA5|EPHA7|EPHB1|EPHB4|EPHB6|FER|FES|FGFR3|FGR|FLT1|FLT3|FRK|FYN|GRK4|IGF1R|IKBKB|IKBKE|INPPL1|INSR|INSRR|IRAK1|IRAK3|IRAK4|ITK|JAK1|JAK2|JAK3|KIT|LCK|LIMK1|LIMK2|LTK|LYN|MAP2K3|MAP3K1|MAP3K12|MAP3K13|MAP3K2|MAP3K3|MAP3K7|MAP4K1|MAP4K2|MAP4K3|MAP4K5|MAPK7|MERTK|MINK1|MST1R|MUSK|NEK7|NEK9|NTRK1|NTRK2|NTRK3|PIP5K1A|PLK4|PRKAA1|PRKD1|PRKD3|PTK2|PTK2B|RET|RIOK3|RIPK1|RIPK2|RIPK4|ROCK1|ROCK2|ROS1|RPS6KB1|SIK2|SLK|SRC|SRPK1|SRPK3|STK10|STK26|STK3|STK4|SYK|TAOK1|TAOK2|TAOK3|TBK1|TEK|TESK1|TGFBR1|TIE1|TNK1|TNK2|TNNI3K|TXK|TYK2|TYRO3|ULK1|ULK2|YES1|ZAP70,132,True,True,drug_target_prior,drug_target_prior
curcumin,Curcumin,COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O,CHEMBL116438,Epigenetics,NF-κB|HDAC|Histone Acetyltransferase|Nrf2,4,True,True,pubchem,sciplex3
cyclocytidine_hcl,Cyclocytidine HCl,C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N.Cl,,DNA Damage,DNA/RNA Synthesis,1,True,True,pubchem,sciplex3
dacinostat_laq824,Dacinostat (LAQ824),O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO,CHEMBL356066,Epigenetics,HDAC,1,True,True,chembl,sciplex3
danusertib_pha_739358,Danusertib (PHA-739358),CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1,CHEMBL402548,Cell Cycle,AURKA|AURKB|AURKC,3,True,True,chembl,chembl
daphnetin,Daphnetin,C1=CC(=C(C2=C1C=CC(=O)O2)O)O,CHEMBL244948,DNA Damage,EGFR,1,True,True,drug_target_prior,drug_target_prior
dasatinib,Dasatinib,CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO,CHEMBL1421,Angiogenesis,ABL1|ABL2|ACVR1|ACVR1B|ACVR2A|ACVR2B|ACVRL1|AURKA|AURKB|BCR|BLK|BMPR1A|BMPR1B|BMX|BRAF|BTK|CDC42BPA|CDC42BPB|COQ8A|CSF1R|CSK|CSNK1E|DDR1|DDR2|DMPK|EGFR|EPHA1|EPHA2|EPHA3|EPHA4|EPHA5|EPHB1|EPHB2|EPHB3|EPHB4|EPHB6|ERBB2|ERBB3|ERBB4|FGFR1|FGFR2|FGFR3|FGR|FLT1|FLT3|FRK|FYN|GAK|HCK|ITK|JAK2|JAK3|KDR|KIT|LCK|LIMK1|LIMK2|LYN|MAP2K1|MAP2K2|MAP2K5|MAP3K13|MAP3K2|MAP3K3|MAP3K4|MAP3K7|MAP4K1|MAP4K2|MAP4K3|MAP4K4|MAP4K5|MAPK11|MAPK14|MINK1|MTOR|MYT1|NEK11|NEK2|NLK|PDGFRA|PDGFRB|PIK3CA|PIK3CD|PKMYT1|PTK6|RAF1|RET|RIPK2|SIK1|SIK2|SIK3|SLK|SRC|STK10|STK25|STK26|STK4|SYK|TAOK2|TAOK3|TEC|TESK1|TGFBR1|TGFBR2|TNIK|TNK2|TNNI3K|TXK|TYK2|VRK2|WEE1|YES1,112,True,True,drug_target_prior,drug_target_prior
decitabine,Decitabine,C1C(C(OC1N2C=NC(=NC2=O)N)CO)O,CHEMBL1201129,Epigenetics,DNMT1|DNMT3A,2,True,True,drug_target_prior,drug_target_prior
disulfiram,Disulfiram,CCN(CC)C(=S)SSC(=S)N(CC)CC,CHEMBL964,Metabolism,ADRA2A|ADRA2B|ALDH2|CCR2|CCR4|CCR5|CXCR2|CYP1A2|DRD1|DRD2|DRD3|DRD4|EHMT1|EHMT2|GSDMD|HTR2B|HTR6|KDM5A|LOX|LOXL2|LOXL3|MAOA|MAPK3|MGLL|OPRK1|OPRM1|PDE4A|SLC6A2|SLC6A3|TSPO,30,True,True,drug_target_prior,drug_target_prior
divalproex_sodium,Divalproex Sodium,CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+],CHEMBL2105613,Ubiquitin,ALDH5A1,1,True,True,chembl,chembl
droxinostat,Droxinostat,CC1=C(C=CC(=C1)Cl)OCCCC(=O)NO,,Cytoskeletal Signaling,HDAC,1,True,True,pubchem,sciplex3
eed226,EED226,CS(=O)(=O)C1=CC=C(C=C1)C2=CN=C(N3C2=NN=C3)NCC4=CC=CO4,,Epigenetics,Epigenetic Reader Domain,1,True,True,pubchem,sciplex3
enmd_2076,ENMD-2076,CC1=CC(=NN1)NC2=CC(=NC(=N2)C=CC3=CC=CC=C3)N4CCN(CC4)C,CHEMBL482968;CHEMBL52885,Angiogenesis,FLT3|SRC,2,True,True,drug_target_prior,drug_target_prior
enmd_2076_l__tartaric_acid,ENMD-2076 L-(+)-Tartaric acid,CC1=CC(=NN1)NC2=CC(=NC(=N2)C=CC3=CC=CC=C3)N4CCN(CC4)C.C(C(C(=O)O)O)(C(=O)O)O,CHEMBL482968;CHEMBL52885,Angiogenesis,Aurora Kinase|FLT3|VEGFR,3,True,True,pubchem,sciplex3
ellagic_acid,Ellagic acid,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,CHEMBL6246,DNA Damage,Topoisomerase,1,True,True,chembl,sciplex3
entacapone,Entacapone,CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N,CHEMBL953,Epigenetics,COMT|FTO|GPR35,3,True,True,drug_target_prior,drug_target_prior
entinostat_ms_275,Entinostat (MS-275),Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,CHEMBL27759,Epigenetics,HDAC1|HDAC10|HDAC11|HDAC2|HDAC3|HDAC4|HDAC5|HDAC6|HDAC7|HDAC8|HDAC9,11,True,True,chembl,chembl
enzastaurin_ly317615,Enzastaurin (LY317615),Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,CHEMBL300138,TGF-beta/Smad,PRKCB,1,True,True,chembl,chembl
epothilone_a,Epothilone A,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,CHEMBL329993,Cytoskeletal Signaling,Microtubule Associated,1,True,True,chembl,sciplex3
flll32,FLLL32,COC1=C(C=C(C=C1)C=CC(=O)C2(CCCCC2)C(=O)C=CC3=CC(=C(C=C3)OC)OC)OC,,JAK/STAT,JAK,1,True,True,pubchem,sciplex3
fasudil_ha_1077_hcl,Fasudil (HA-1077) HCl,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,CHEMBL38380,Cell Cycle,ROCK1|ROCK2,2,True,True,chembl,chembl
fedratinib_sar302503_tg101348,"Fedratinib (SAR302503, TG101348)",CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4,CHEMBL1287853,JAK/STAT,AAK1|ABL1|ABL2|ACVR1|ACVR1B|ACVRL1|ALK|AURKA|AURKB|AURKC|AXL|BLK|BMP2K|BMPR1B|BMPR2|BMX|BRAF|BRD4|BRDT|BTK|CAMK1|CAMK1D|CAMK1G|CAMK2A|CAMK2B|CAMK2G|CAMKK2|CASK|CDK14|CDK16|CDK17|CDK18|CDK4|CDK7|CDK9|CDKL2|CDKL5|CHEK1|CHUK|CIT|CLK2|CLK4|COQ8A|COQ8B|CSF1R|CSK|CSNK2A1|CSNK2A2|DAPK1|DAPK2|DAPK3|DCLK1|DCLK2|DDR1|DDR2|DMPK|DSTYK|DYRK1B|EGFR|EIF2AK1|EIF2AK2|EPHA1|EPHA2|EPHA3|EPHA4|EPHA7|EPHB1|EPHB2|EPHB4|EPHB6|ERBB4|ERN1|FER|FES|FGFR1|FGFR2|FGFR3|FGFR4|FGR|FLT1|FLT3|FLT4|FRK|FYN|GAK|GRK4|HCK|HIPK1|HIPK2|HIPK3|IGF1R|IKBKB|IKBKE|INSR|INSRR|IRAK1|IRAK3|IRAK4|ITK|JAK1|JAK2|JAK3|KDR|KIT|LCK|LIMK1|LIMK2|LTK|LYN|MAP2K1|MAP2K2|MAP2K3|MAP2K4|MAP2K5|MAP3K10|MAP3K11|MAP3K12|MAP3K13|MAP3K2|MAP3K3|MAP3K4|MAP3K7|MAP3K9|MAP4K1|MAP4K2|MAP4K3|MAPK10|MAPK6|MAPK7|MAPK8|MAPK9|MARK1|MARK2|MARK3|MARK4|MATK|MELK|MERTK|MINK1|MKNK1|MKNK2|MUSK|MYLK|MYLK3|NEK1|NEK11|NEK2|NEK3|NEK4|NEK7|NEK9|NTRK1|NTRK2|NTRK3|NUAK1|PAK1|PAK2|PAK4|PAK5|PAK6|PDGFRA|PDGFRB|PHKG1|PHKG2|PI4KB|PIK3CA|PIK3CG|PIP4K2B|PIP4K2C|PIP5K1A|PKN1|PLK1|PLK2|PLK3|PLK4|PRKAA1|PRKAA2|PRKCE|PRKD3|PRKG1|PRKG2|PRPF4B|PTK2|PTK2B|PTK6|RET|RIOK2|RIOK3|RIPK1|RIPK2|RIPK4|ROCK1|ROCK2|ROS1|RPS6KA1|RPS6KA2|RPS6KA3|RPS6KA4|RPS6KA5|RPS6KA6|RPS6KB1|SIK1|SIK2|SIK3|SLK|SNRK|SRC|SRPK1|SRPK2|SRPK3|STK10|STK11|STK16|STK17A|STK25|STK26|STK38|STK39|SYK|TAOK1|TAOK2|TAOK3|TBK1|TEK|TESK1|TGFBR2|TIE1|TLK1|TLK2|TNK1|TNK2|TNNI3K|TSSK1B|TTK|TXK|TYK2|ULK1|ULK2|WEE1|YES1|ZAP70,241,True,True,drug_target_prior,drug_target_prior
filgotinib_glpg0634,Filgotinib (GLPG0634),C1CC1C(=O)NC2=NN3C(=N2)C=CC=C3C4=CC=C(C=C4)CN5CCS(=O)(=O)CC5,CHEMBL3301607,JAK/STAT,CSF1R|FLT3|FLT4|JAK1|JAK2|JAK3|KCNH2|TYK2,8,True,True,drug_target_prior,drug_target_prior
flavopiridol_hcl,Flavopiridol HCl,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,CHEMBL428690,Cell Cycle,CDK1|CDK2|CDK4|CDK6|CDK7|CDK9,6,True,True,chembl,chembl
fluorouracil_5_fluoracil_5_fu,"Fluorouracil (5-Fluoracil, 5-FU)",O=c1[nH]cc(F)c(=O)[nH]1,CHEMBL185,TYMS,ABCC11|ABCC5|TYMS,3,True,True,chembl,drugcentral
fulvestrant,Fulvestrant,CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F,CHEMBL1358,Endocrinology & Hormones,ESR1|ESR2|ESRRA|NR1H4|NR1I2|PGR,6,True,True,drug_target_prior,drug_target_prior
g007_lk,G007-LK,CS(=O)(=O)C1=CN=C(C=C1)C2=NN=C(N2C3=CC=CC=C3Cl)C=CC4=NN=C(O4)C5=CC=C(C=C5)C#N,,DNA Damage,PARP,1,True,True,pubchem,sciplex3
gsk1070916,GSK1070916,CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1,CHEMBL1090479,Cell Cycle,AURKB|AURKC,2,True,True,chembl,chembl
gsk_j1,GSK J1,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1,CHEMBL4303060,Epigenetics,Histone Demethylase,1,True,True,chembl,sciplex3
gsk_lsd1_2hcl,GSK-LSD1 2HCl,C1CNCCC1NC2CC2C3=CC=CC=C3.Cl.Cl,,Epigenetics,Histone Demethylase,1,True,True,pubchem,sciplex3
gandotinib_ly2784544,Gandotinib (LY2784544),CC1=CC(=NN1)NC2=NN3C(=C(N=C3C(=C2)CN4CCOCC4)C)CC5=C(C=C(C=C5)Cl)F,CHEMBL2107823,JAK/STAT,FLT3,1,True,True,drug_target_prior,drug_target_prior
givinostat_itf2357,Givinostat (ITF2357),CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,CHEMBL1213492,Cytoskeletal Signaling,HDAC,1,True,True,chembl,sciplex3
glesatinibmgcd265,Glesatinib?(MGCD265),COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1,CHEMBL3989914,Protein Tyrosine Kinase,FLT1|FLT4|KDR|MET|MST1R|TEK,6,True,True,chembl,chembl
hesperadin,Hesperadin,CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2,CHEMBL514409,Cell Cycle,Aurora Kinase,1,True,True,chembl,sciplex3
ino_1001_3_aminobenzamide,INO-1001 (3-Aminobenzamide),C1=CC(=CC(=C1)N)C(=O)N,CHEMBL81977;CHEMBL1556,DNA Damage,PARP,1,True,True,pubchem,sciplex3
iox2,IOX2,C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)NCC(=O)O)O,,Angiogenesis,HIF,1,True,True,pubchem,sciplex3
itsa_1_itsa1,ITSA-1 (ITSA1),C1=CC=C2C(=C1)N=NN2C(=O)C3=C(C=C(C=C3)Cl)Cl,,Epigenetics,HDAC,1,True,True,pubchem,sciplex3
iniparib_bsi_201,Iniparib (BSI-201),NC(=O)c1ccc(I)c([N+](=O)[O-])c1,CHEMBL1170047,DNA Damage,PARP,1,True,True,chembl,sciplex3
ivosidenib_ag_120,Ivosidenib (AG-120),C1CC(=O)N(C1C(=O)N(C2=CC(=CN=C2)F)C(C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N,CHEMBL3989958,Metabolism,IDH1,1,True,True,drug_target_prior,drug_target_prior
jnj_7706621,JNJ-7706621,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,CHEMBL191003,Cell Cycle,Aurora Kinase|CDK,2,True,True,chembl,sciplex3
jnj_26854165_serdemetan,JNJ-26854165 (Serdemetan),c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1,CHEMBL2137530,Apoptosis,E3 Ligase|p53,2,True,True,chembl,sciplex3
kw_2449,KW-2449,C1CN(CCN1)C(=O)C2=CC=C(C=C2)C=CC3=NNC4=CC=CC=C43,CHEMBL1908397,Angiogenesis,FLT3,1,True,True,drug_target_prior,drug_target_prior
ki8751,Ki8751,COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC(=C(C=C3)NC(=O)NC4=C(C=C(C=C4)F)F)F,,Protein Tyrosine Kinase,c-Kit|PDGFR|VEGFR,3,True,True,pubchem,sciplex3
ki16425,Ki16425,CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)O,,GPCR & G Protein,LPA Receptor,1,True,True,pubchem,sciplex3
lapatinib_gw_572016_ditosylate,Lapatinib (GW-572016) Ditosylate,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,CHEMBL554,Protein Tyrosine Kinase,EGFR|HER2,2,True,True,chembl,sciplex3
lenalidomide_cc_5013,Lenalidomide (CC-5013),C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N,CHEMBL848,Apoptosis,CRBN|TNF,2,True,True,drug_target_prior,drug_target_prior
linifanib_abt_869,Linifanib (ABT-869),CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N,CHEMBL223360,Protein Tyrosine Kinase,FLT3,1,True,True,drug_target_prior,drug_target_prior
lomustine,Lomustine,O=NN(CCCl)C(=O)NC1CCCCC1,CHEMBL514,DNA Damage,DNA/RNA Synthesis,1,True,True,chembl,sciplex3
luminespib_auy_922_nvp_auy922,"Luminespib (AUY-922, NVP-AUY922)",CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,CHEMBL252164,Cytoskeletal Signaling,HSP90AA1|HSP90AB1,2,True,True,chembl,chembl
m344,M344,CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO,CHEMBL4650286;CHEMBL3545320,Cytoskeletal Signaling,HDAC,1,True,True,pubchem,sciplex3
mc1568,MC1568,CN1C=C(C=C1C=CC(=O)NO)C=CC(=O)C2=CC(=CC=C2)F,,Cytoskeletal Signaling,HDAC,1,True,True,pubchem,sciplex3
mk_0752,MK-0752,O=C(O)CC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1,CHEMBL4205422,Proteases,Beta Amyloid|Gamma-secretase,2,True,True,chembl,sciplex3
mk_5108_vx_689,MK-5108 (VX-689),C1CC(CCC1OC2=C(C(=CC=C2)Cl)F)(CC3=NC(=CC=C3)NC4=NC=CS4)C(=O)O,CHEMBL3182444,Cell Cycle,Aurora Kinase,1,True,True,pubchem,sciplex3
mln8054,MLN8054,O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,CHEMBL259084,Cell Cycle,AURKA,1,True,True,chembl,chembl
maraviroc,Maraviroc,CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C,CHEMBL1201187,Microbiology,CCR5|SLC47A1,2,True,True,drug_target_prior,drug_target_prior
meprednisone,Meprednisone,CC1CC2C3CCC4=CC(=O)C=CC4(C3C(=O)CC2(C1(C(=O)CO)O)C)C,CHEMBL1201148,Endocrinology & Hormones,NR3C1,1,True,True,drug_target_prior,drug_target_prior
mercaptopurine_6_mp,Mercaptopurine (6-MP),C1=NC2=C(N1)C(=S)N=CN2,CHEMBL1200751;CHEMBL1425,PPAT,ABCC4|ABCC5|PNP|PPAT|PTGS1|TPMT,6,True,True,pubchem,drugcentral
mesna,Mesna,C(CS(=O)(=O)[O-])S.[Na+],CHEMBL1098319;CHEMBL975,Others,Others,1,True,True,pubchem,sciplex3
mocetinostat_mgcd0103,Mocetinostat (MGCD0103),Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,CHEMBL272980,Epigenetics,HDAC1|HDAC11|HDAC2|HDAC3|HDAC8,5,True,True,chembl,chembl
momelotinib_cyt387,Momelotinib (CYT387),N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,CHEMBL1078178,JAK/STAT,JAK1|JAK2,2,True,True,chembl,chembl
motesanib_diphosphate_amg_706,Motesanib Diphosphate (AMG-706),CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,CHEMBL572881,Protein Tyrosine Kinase,FLT1|FLT4|KDR|KIT|PDGFRA|PDGFRB|RET,7,True,True,chembl,chembl
nvp_bsk805_2hcl,NVP-BSK805 2HCl,C1CNCCC1N2C=C(C=N2)C3=NC4=C(C=CC=C4N=C3)C5=CC(=C(C(=C5)F)CN6CCOCC6)F.Cl.Cl,,JAK/STAT,JAK,1,True,True,pubchem,sciplex3
navitoclax_abt_263,Navitoclax (ABT-263),CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,CHEMBL443684,Apoptosis,BCL2|BCL2L1|BCL2L2,3,True,True,chembl,chembl
nilotinib_amn_107,Nilotinib (AMN-107),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,CHEMBL255863,Angiogenesis,ABL1|ABL2|BLK|BMX|BRAF|CA1|CA12|CA2|CA3|CA4|CA6|CA9|CDC42BPB|CLK4|CSF1R|CSK|DDR1|DDR2|EPHA1|EPHA2|EPHA3|EPHA4|EPHA5|EPHB1|EPHB2|EPHB3|EPHB4|EPHB6|FGFR1|FGFR2|FGR|FLT3|FRK|FYN|HCK|INSR|JAK2|KIT|LCK|LYN|MAP2K5|MAP4K1|MAPK10|MAPK11|MAPK14|MAPK8|MAPK9|NQO2|NTRK2|NTRK3|PDGFRA|PDGFRB|PIP4K2C|RAF1|RET|SRC|STK10|TAOK1|TAOK3|TEK|TIE1|TNNI3K|YES1,63,True,True,drug_target_prior,drug_target_prior
nintedanib_bibf_1120,Nintedanib (BIBF 1120),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,CHEMBL502835,Protein Tyrosine Kinase,AAK1|ABCB1|ABL1|ABL2|ACVR1|ACVR1B|ACVRL1|ALK|AURKB|AURKC|AXL|BLK|BMP2K|BMPR2|BTK|CAMK1|CAMK1D|CAMK1G|CAMK2A|CAMK4|CAMKK2|CDK14|CDK16|CDK17|CDK18|CDK2|CDK4|CDK7|CDKL2|CHEK1|CHUK|CLK2|CLK4|CSF1R|CSNK1D|CSNK1E|CSNK2A1|CSNK2A2|DAPK2|DAPK3|DCLK1|DDR1|DDR2|DYRK1B|EPHA1|EPHA2|EPHA3|EPHB1|EPHB4|EPHB6|ERN1|FER|FES|FGFR1|FGFR2|FGFR3|FGFR4|FGR|FLT1|FLT3|FLT4|FRK|FYN|GRK1|GRK4|GSK3A|GSK3B|HCK|HIPK1|HIPK2|HIPK3|IGF1R|IKBKE|INSR|INSRR|IRAK1|IRAK3|IRAK4|ITK|JAK1|JAK2|JAK3|KCNH2|KDR|KIT|LATS1|LCK|LTK|LYN|MAP2K1|MAP2K2|MAP2K3|MAP2K4|MAP2K5|MAP3K10|MAP3K11|MAP3K12|MAP3K13|MAP3K2|MAP3K3|MAP3K7|MAP3K9|MAP4K1|MAP4K2|MAP4K3|MAP4K4|MAP4K5|MAPK10|MAPK7|MAPK8|MARK1|MARK2|MARK3|MARK4|MAST1|MELK|MERTK|MINK1|MUSK|MYLK|MYLK3|NTRK1|NTRK2|NTRK3|NUAK1|OXSR1|PAK2|PAK3|PAK4|PAK5|PDGFRA|PDGFRB|PDPK1|PHKG1|PHKG2|PIP4K2B|PIP5K1A|PKN1|PKN2|PLK4|PRKAA1|PRKAA2|PRKCQ|PRKD1|PRKD2|PRKD3|PRKG1|PRPF4B|PTK2|PTK2B|RET|RIOK3|RIPK1|RIPK4|ROS1|RPS6KA1|RPS6KA2|RPS6KA3|RPS6KA4|RPS6KA5|RPS6KA6|RPS6KB1|SIK1|SIK2|SLK|SRC|SRPK1|SRPK2|SRPK3|STK10|STK11|STK16|STK17A|STK24|STK26|STK3|STK39|STK4|TBK1|TEK|TGFBR1|TIE1|TNIK|TNK1|TNK2|TSSK1B|TTK|TXK|TYK2|TYRO3|ULK1|ULK2|WEE1|YES1|ZAP70,195,True,True,drug_target_prior,drug_target_prior
obatoclax_mesylate_gx15_070,Obatoclax Mesylate (GX15-070),COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C,CHEMBL408194,Apoptosis,Bcl-2,1,True,True,chembl,sciplex3
ofloxacin,Ofloxacin,CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O,CHEMBL4,DNA Damage,GABRA2|HRH3|SLC6A4,3,True,True,drug_target_prior,drug_target_prior
pci_34051,PCI-34051,COC1=CC=C(C=C1)CN2C=CC3=C2C=C(C=C3)C(=O)NO,,Epigenetics,HDAC,1,True,True,pubchem,sciplex3
pd98059,PD98059,COc1cccc(-c2cc(=O)c3ccccc3o2)c1N,CHEMBL35482,MAPK,MEK,1,True,True,chembl,sciplex3
pd173074,PD173074,CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1,CHEMBL189584,Angiogenesis,FGFR|VEGFR,2,True,True,chembl,sciplex3
pf_3845,PF-3845,C1CN(CCC1CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=CN=CC=C4,CHEMBL1651524,Metabolism,FAAH,1,True,True,drug_target_prior,drug_target_prior
pf_573228,PF-573228,CS(=O)(=O)C1=CC=CC(=C1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)CC4,,Angiogenesis,FAK,1,True,True,pubchem,sciplex3
pfi_1_pf_6405761,PFI-1 (PF-6405761),CN1CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3OC)NC1=O,,Epigenetics,Epigenetic Reader Domain,1,True,True,pubchem,sciplex3
pha_680632,PHA-680632,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1,CHEMBL363160,Cell Cycle,Aurora Kinase,1,True,True,chembl,sciplex3
pj34,PJ34,CN(C)CC(=O)NC1=CC2=C(C=C1)NC(=O)C3=CC=CC=C32,CHEMBL3233481;CHEMBL372303,DNA Damage,PARP,1,True,True,pubchem,sciplex3
panobinostat_lbh589,Panobinostat (LBH589),CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO,CHEMBL483254,Epigenetics,BRD4|HDAC1|HDAC11|HDAC2|HDAC3|HDAC4|HDAC5|HDAC6|HDAC7|HDAC9,10,True,True,drug_target_prior,drug_target_prior
patupilone_epo906_epothilone_b,"Patupilone (EPO906, Epothilone B)",C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,CHEMBL94657,Cytoskeletal Signaling,TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA3E|TUBA4A|TUBB|TUBB1|TUBB2A|TUBB2B|TUBB3|TUBB4A|TUBB4B|TUBB6|TUBB8,15,True,True,chembl,chembl
pelitinib_ekb_569,Pelitinib (EKB-569),CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)C=CCN(C)C,CHEMBL607707,Protein Tyrosine Kinase,EGFR|SRC,2,True,True,drug_target_prior,drug_target_prior
pirarubicin,Pirarubicin,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1,CHEMBL2354444,DNA Damage,Topoisomerase,1,True,True,chembl,sciplex3
pracinostat_sb939,Pracinostat (SB939),CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,CHEMBL1851943,Cytoskeletal Signaling,HDAC,1,True,True,chembl,sciplex3
prednisone,Prednisone,CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C,CHEMBL635,Endocrinology & Hormones,ANXA1|NR3C1,2,True,True,drug_target_prior,drug_target_prior
quercetin,Quercetin,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,CHEMBL50,Epigenetics,ABCB1|ABCC1|ABCG2|ACHE|AKR1B1|AKT1|ALK|ALOX12|ALOX15|ALOX5|APP|AURKB|AVPR2|AXL|BACE1|BCHE|BRAF|CA1|CA12|CA2|CA3|CA4|CA6|CA9|CAMK2B|CCR4|CD38|CDK1|CDK2|CDK6|CSNK2A1|CTRC|CXCR1|CYP19A1|CYP1A1|CYP1B1|CYP2C8|DAPK1|DPP4|DRD4|EGFR|ELANE|ELAVL1|ELAVL3|F2|FLT3|GLO1|GPR35|GSK3B|HIF1AN|HSD17B2|IGF1R|IP6K2|KDM1A|KDR|LCK|MAOA|MAOB|MMP12|MMP13|MMP2|MMP3|MMP9|MPO|NEK2|NOX4|NUAK1|PIK3CG|PIK3R1|PIM1|PKN1|PLA2G1B|PLAU|PLK1|PREP|PSMB5|PTGS2|PTK2|PTPN1|PYGL|RET|SLC2A2|SORD|SRC|SYK|TRPC5|XDH,87,True,True,drug_target_prior,drug_target_prior
quisinostat_jnj_26481585_2hcl,Quisinostat (JNJ-26481585) 2HCl,Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21,CHEMBL2105763,Epigenetics,HDAC1|HDAC10|HDAC11|HDAC2|HDAC3|HDAC4|HDAC5|HDAC6|HDAC7|HDAC8|HDAC9,11,True,True,chembl,chembl
rg108,RG108,C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC3=CNC4=CC=CC=C43)C(=O)O,CHEMBL1201616,Epigenetics,SCTR,1,True,True,pubchem,chembl
raltitrexed,Raltitrexed,CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N1,CHEMBL225071,DNA Damage,DHFR|FOLR1|FOLR2|SLC19A1|TYMS,5,True,True,drug_target_prior,drug_target_prior
ramelteon,Ramelteon,CCC(=O)NCCC1CCC2=C1C3=C(C=C2)OCC3,CHEMBL1218,GPCR & G Protein,MTNR1A|MTNR1B,2,True,True,drug_target_prior,drug_target_prior
regorafenib_bay_73_4506,Regorafenib (BAY 73-4506),CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F,CHEMBL1946170,Protein Tyrosine Kinase,BRAF|FGFR1|FLT1|FLT3|GLRA1|KDR|KIT|PDGFRB|RAF1|TEK,10,True,True,drug_target_prior,drug_target_prior
resminostat,Resminostat,CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1,CHEMBL4296717,Epigenetics,HDAC,1,True,True,chembl,sciplex3
resveratrol,Resveratrol,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,CHEMBL165,Epigenetics,Autophagy|Sirtuin,2,True,True,chembl,sciplex3
rigosertib_on_01910,Rigosertib (ON-01910),COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1,CHEMBL1241855,Cell Cycle,PLK,1,True,True,chembl,sciplex3
roscovitine_seliciclibcyc202,"Roscovitine (Seliciclib,CYC202)",CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,CHEMBL14762,Cell Cycle,CDK1|CDK2|CDK5|CDK7|CDK9,5,True,True,chembl,chembl
roxadustat_fg_4592,Roxadustat (FG-4592),CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC=CC=C3,CHEMBL2338329,Angiogenesis,EGLN1|EGLN2|EGLN3|FTO,4,True,True,drug_target_prior,drug_target_prior
rucaparib_ag_014699pf_01367338_phosphate,"Rucaparib (AG-014699,PF-01367338) phosphate",CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,CHEMBL1173055,DNA Damage,PARP1|PARP2|PARP3,3,True,True,chembl,chembl
ruxolitinib_incb018424,Ruxolitinib (INCB018424),C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3,CHEMBL1789941,JAK/STAT,AAK1|ABL1|ALK|AURKC|BMP2K|BMPR1B|BMPR2|BRAF|CAMK1|CAMK1D|CAMK1G|CAMK2A|CAMK2B|CAMK2G|CASK|CDK7|CLK2|CLK4|CSNK1A1|CSNK2A1|CSNK2A2|DAPK1|DAPK2|DAPK3|DCLK1|DCLK2|DMPK|DYRK1A|DYRK2|EPHA3|EPHB6|ERN1|GAK|GRK1|GRK4|HDAC6|HIPK1|HIPK2|HIPK3|IKBKB|IKBKE|IRAK1|JAK1|JAK2|JAK3|KIT|LTK|MAP2K1|MAP2K2|MAP2K3|MAP2K4|MAP3K1|MAP3K2|MAP3K3|MAP3K7|MAP4K2|MAPK8|MARK2|MAST1|MELK|MKNK2|MYLK|NEK3|NEK7|NR1H2|NTRK1|NTRK2|NTRK3|OXSR1|PAK4|PAK5|PAK6|PHKG1|PHKG2|PI4KB|PLK1|PLK2|PLK3|PLK4|PRKCE|PRKG2|RET|RIOK2|RIOK3|RIPK4|ROCK1|ROCK2|RPS6KA1|RPS6KA2|RPS6KA4|RPS6KA5|RPS6KA6|SIK3|SRPK1|SRPK3|STK16|STK17A|STK25|STK26|STK39|TAOK1|TAOK2|TAOK3|TBK1|TNK2|TTK|TYK2|ULK1|ULK2|VRK2,110,True,True,drug_target_prior,drug_target_prior
s3i_201,S3I-201,CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)NC2=CC(=C(C=C2)C(=O)O)O,CHEMBL477936;CHEMBL1156461,JAK/STAT,STAT,1,True,True,pubchem,sciplex3
s_ruxolitinib_incb018424,S-Ruxolitinib (INCB018424),N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,CHEMBL1789941,JAK/STAT,JAK,1,True,True,chembl,sciplex3
sb431542,SB431542,NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1,CHEMBL440084,TGF-beta/Smad,TGF-beta/Smad,1,True,True,chembl,sciplex3
sgi_1776_free_base,SGI-1776 free base,CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,CHEMBL1952329,JAK/STAT,PIM1|PIM2|PIM3,3,True,True,chembl,chembl
sl_327,SL-327,N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F,CHEMBL261237,MAPK,MEK,1,True,True,chembl,sciplex3
sns_314,SNS-314,O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,CHEMBL482767,Cell Cycle,AURKA|AURKB|AURKC,3,True,True,chembl,chembl
srt1720_hcl,SRT1720 HCl,C1CN(CCN1)CC2=CSC3=NC(=CN23)C4=CC=CC=C4NC(=O)C5=NC6=CC=CC=C6N=C5.Cl,,Epigenetics,Sirtuin,1,True,True,pubchem,sciplex3
srt2104_gsk2245840,SRT2104 (GSK2245840),Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1,CHEMBL4297436,DNA Damage,SIRT1,1,True,True,chembl,chembl
srt3025_hcl,SRT3025 HCl,COCCCC1=C(N=C(S1)C2=CC=CC=C2)C(=O)NC3=CC=CC=C3C4=NC5=C(S4)N=CC(=C5)CN6CCCC6.Cl,,DNA Damage,Sirtuin,1,True,True,pubchem,sciplex3
selisistat_ex_527,Selisistat (EX 527),C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N,,Epigenetics,Sirtuin,1,True,True,pubchem,sciplex3
sirtinol,Sirtinol,CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1,CHEMBL380797,Epigenetics,Sirtuin,1,True,True,chembl,sciplex3
sodium_phenylbutyrate,Sodium Phenylbutyrate,O=C([O-])CCCc1ccccc1.[Na+],CHEMBL1746,DNA Damage,HDAC,1,True,True,chembl,sciplex3
sorafenib_tosylate,Sorafenib Tosylate,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1,CHEMBL1200485,MAPK,BRAF|FLT1|FLT3|FLT4|KDR|KIT|PDGFRB|RAF1|RET,9,True,True,chembl,chembl
streptozotocin_stz,Streptozotocin (STZ),CN(N=O)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,CHEMBL1651906,DNA Damage,DNA alkylator,1,True,True,chembl,sciplex3
tak_901,TAK-901,CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1,CHEMBL3544932,Cell Cycle,AURKB,1,True,True,chembl,chembl
tg101209,TG101209,CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)N4CCN(CC4)C,,JAK/STAT,FLT3|RET,2,True,True,drug_target_prior,drug_target_prior
tgx_221,TGX-221,CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)NC3=CC=CC=C3)N4CCOCC4,,PI3K/Akt/mTOR,PI3K,1,True,True,pubchem,sciplex3
tmp195,TMP195,CC(C)(CNC(=O)C1=CC=CC(=C1)C2=NOC(=N2)C(F)(F)F)C3=COC(=N3)C4=CC=CC=C4,,Epigenetics,HDAC,1,True,True,pubchem,sciplex3
tacedinaline_ci994,Tacedinaline (CI994),CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1,CHEMBL235191,Epigenetics,HDAC1|HDAC10|HDAC11|HDAC2|HDAC3|HDAC4|HDAC5|HDAC6|HDAC7|HDAC8|HDAC9,11,True,True,chembl,chembl
tanespimycin_17_aag,Tanespimycin (17-AAG),C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,CHEMBL109480,Cytoskeletal Signaling,HSP90AA1|HSP90AB1,2,True,True,chembl,chembl
tazemetostat_epz_6438,Tazemetostat (EPZ-6438),CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)CN5CCOCC5,CHEMBL3414621,Epigenetics,EED|EZH1|EZH2,3,True,True,drug_target_prior,drug_target_prior
temsirolimus_cci_779_nsc_683864,"Temsirolimus (CCI-779, NSC 683864)",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,CHEMBL1201182,PI3K/Akt/mTOR,ABCB1|FKBP1A|FKBP3|MTOR,4,True,True,drug_target_prior,drug_target_prior
thalidomide,Thalidomide,C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O,CHEMBL468,Ubiquitin,CRBN|PTGS1|PTGS2|TNF,4,True,True,drug_target_prior,drug_target_prior
thiotepa,Thiotepa,S=P(N1CC1)(N1CC1)N1CC1,CHEMBL671,Others,CYP2B6,1,True,True,chembl,drugcentral
tie2_kinase_inhibitor,Tie2 kinase inhibitor,COC1=CC2=C(C=C1)C=C(C=C2)C3=C(NC(=N3)C4=CC=C(C=C4)S(=O)C)C5=CC=NC=C5,,Protein Tyrosine Kinase,Tie-2,1,True,True,pubchem,sciplex3
tofacitinib_cp_690550_citrate,Tofacitinib (CP-690550) Citrate,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,CHEMBL221959,JAK/STAT,JAK,1,True,True,chembl,sciplex3
toremifene_citrate,Toremifene Citrate,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,CHEMBL1200675,Endocrinology & Hormones,ESR1|ESR2,2,True,True,chembl,chembl
tozasertib_vx_680_mk_0457,"Tozasertib (VX-680, MK-0457)",Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,CHEMBL572878,Cell Cycle,AURKA|AURKB|AURKC,3,True,True,chembl,chembl
trametinib_gsk1120212,Trametinib (GSK1120212),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,CHEMBL2103875,MAPK,ABCB1|MAP2K1|MAP2K2,3,True,True,drug_target_prior,drug_target_prior
tranylcypromine_2_pcpa_hcl,Tranylcypromine (2-PCPA) HCl,C1C(C1N)C2=CC=CC=C2.Cl,CHEMBL257990;CHEMBL313833;CHEMBL3989843,Epigenetics,MAO,1,True,True,pubchem,sciplex3
triamcinolone_acetonide,Triamcinolone Acetonide,CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C,CHEMBL1504,Metabolism,ANXA1|NR3C1,2,True,True,drug_target_prior,drug_target_prior
trichostatin_a_tsa,Trichostatin A (TSA),CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1,CHEMBL99,Others,HDAC,1,True,True,chembl,sciplex3
tubastatin_a_hcl,Tubastatin A HCl,CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO.Cl,,Epigenetics,HDAC,1,True,True,pubchem,sciplex3
tucidinostat_chidamide,Tucidinostat (Chidamide),Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1,CHEMBL3621988,Epigenetics,HDAC,1,True,True,chembl,sciplex3
unc0379,UNC0379,COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCC3)NCCCCCN4CCCC4)OC,,Epigenetics,Histone Methyltransferase,1,True,True,pubchem,sciplex3
unc0631,UNC0631,CC(C)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)CC5CCCCC5)OC)OCCCN6CCCCC6,,Epigenetics,Histone Methyltransferase,1,True,True,pubchem,sciplex3
unc1999,UNC1999,CCCC1=C(C(=O)NC(=C1)C)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)C(C)C)C(C)C,,Epigenetics,Histone Methyltransferase,1,True,True,pubchem,sciplex3
valproic_acid_sodium_salt_sodium_valproate,Valproic acid sodium salt (Sodium valproate),CCCC(CCC)C(=O)[O-].[Na+],CHEMBL3544989;CHEMBL109,Neuronal Signaling,GABA Receptor|HDAC|Autophagy,3,True,True,pubchem,sciplex3
vandetanib_zd6474,Vandetanib (ZD6474),CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC,CHEMBL24828,Protein Tyrosine Kinase,ABL1|ABL2|ACVR1|ACVRL1|ALK|AURKC|AXL|BLK|BMPR1B|BTK|CDC42BPA|CDC42BPB|CDK7|CIT|COQ8A|COQ8B|CSF1R|CSK|CSNK1E|DDR1|DDR2|EGFR|EPHA1|EPHA2|EPHA3|EPHA4|EPHA5|EPHA7|EPHB1|EPHB2|EPHB4|EPHB6|ERBB2|ERBB3|ERBB4|FGFR1|FGFR2|FGFR3|FGFR4|FGR|FLT1|FLT3|FLT4|FRK|FYN|GAK|HCK|HUNK|IRAK1|IRAK4|KDR|KIT|LCK|LTK|LYN|MAP2K1|MAP2K2|MAP2K5|MAP3K4|MAP4K1|MAP4K2|MAP4K3|MAP4K4|MAP4K5|MAPK6|MERTK|MINK1|MKNK1|MKNK2|MST1R|PDGFRA|PDGFRB|PHKG1|PHKG2|PLK4|PRKAA1|PTK6|RET|RIPK2|RIPK4|ROCK2|RPS6KA1|RPS6KA6|RPS6KB1|SIK1|SIK2|SIK3|SLK|SRC|STK10|TEK|TESK1|TIE1|TNIK|TNNI3K|TXK|TYRO3|YES1,98,True,True,drug_target_prior,drug_target_prior
veliparib_abt_888,Veliparib (ABT-888),C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1,CHEMBL506871,DNA Damage,PARP1|PARP2|PARP3,3,True,True,chembl,chembl
whi_p154,WHI-P154,COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)O)Br)OC,CHEMBL473773,JAK/STAT,EGFR,1,True,True,drug_target_prior,drug_target_prior
wp1066,WP1066,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1,CHEMBL1923234,JAK/STAT,JAK,1,True,True,chembl,sciplex3
xav_939,XAV-939,C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F,,Stem Cells &  Wnt,Wnt/beta-catenin,1,True,True,pubchem,sciplex3
ym155_sepantronium_bromide,YM155 (Sepantronium Bromide),CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4.[Br-],CHEMBL1231461;CHEMBL2110734;CHEMBL2105734,Apoptosis,Survivin,1,True,True,pubchem,sciplex3
zm_447439,ZM 447439,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1,CHEMBL202721,Cell Cycle,Aurora Kinase,1,True,True,chembl,sciplex3
zileuton,Zileuton,CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O,CHEMBL93,Metabolism,ALOX15|ALOX5|ALOX5AP|CYSLTR2|LTA4H|LTB4R|PTGES,7,True,True,drug_target_prior,drug_target_prior
control,control,,,Vehicle,Vehicle,1,False,True,missing,sciplex3