| drug_x,drug_y,targets,moa-broad,moa-fine,human-approved,clinical-trials,gpt-notes-approval,canonical_smiles,pubchem_cid | |
| 5-fluorouracil,5-Fluorouracil,TYMS,inhibitor/antagonist,DNA synthesis/repair inhibitor,yes,yes,Widely used chemotherapy drug. Approved for cancer treatment.,C1=C(C(=O)NC(=O)N1)F,3385.0 | |
| AZD2858,AZD2858,"GSK3B, GSK3A",inhibitor/antagonist,GSK3 inhibitor,no,no,Investigated in rodent models.,CN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=CN=C(C(=N3)C(=O)NC4=CN=CC=C4)N,10138980.0 | |
| BI-78D3,BI-78D3,,inhibitor/antagonist,Other MAPK inhibitor,no,yes,"Investigated for Alzheimer's and inflammatory diseases, not approved for human use.",C1COC2=C(O1)C=CC(=C2)N3C(=O)NN=C3SC4=NC=C(S4)[N+](=O)[O-],2747117.0 | |
| LY2090314,LY2090314,"GSK3B, GSK3A",inhibitor/antagonist,GSK3 inhibitor,no,yes,Investigated for Alzheimer's; not approved for any condition.,C1CCN(CC1)C(=O)N2CCN3C=C(C4=CC(=CC(=C43)C2)F)C5=C(C(=O)NC5=O)C6=CN=C7N6C=CC=C7,10029385.0 | |
| NVP-BHG712,NVP-BHG712,EPHB4,inhibitor/antagonist,unclear,no,yes,Investigated as angiogenesis inhibitor; not approved for human use.,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,16747388.0 | |
| TAK-733,TAK-733,MAP2K1,inhibitor/antagonist,MEK inhibitor,no,yes,Investigated as anti-cancer MEK inhibitor; not approved for human use.,CN1C2=C(C(=C(C1=O)F)NC3=C(C=C(C=C3)I)F)C(=O)N(C=N2)CC(CO)O,24963252.0 | |
| TAK-901,TAK-901,AURKB,inhibitor/antagonist,unclear,no,yes,Investigational cancer drug; not approved for human use yet.,CCS(=O)(=O)C1=CC=CC(=C1)C2=CC(=C(C3=C2C4=C(N3)N=CC(=C4)C)C)C(=O)NC5CCN(CC5)C,16124208.0 | |
| abemaciclib,Abemaciclib,"CDK4, CDK6",inhibitor/antagonist,CDK inhibitor,yes,yes,"FDA approved for HR-positive, HER2-negative breast cancer.",CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F,46220502.0 | |
| acetazolamide,Acetazolamide,,inhibitor/antagonist,unclear,yes,yes,"Used to treat glaucoma, epilepsy, and altitude sickness since 1950s.",CC(=O)NC1=NN=C(S1)S(=O)(=O)N,1986.0 | |
| afatinib,Afatinib,"EGFR, ERBB2",inhibitor/antagonist,EGFR/ERBB inhibitor,yes,yes,"Approved for treatment of certain cancers, such as non-small cell lung cancer.",CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4,10184653.0 | |
| alpelisib,Alpelisib,PIK3CA,inhibitor/antagonist,PI3K/AKT inhibitor,yes,yes,Approved for HR+/HER2- advanced breast cancer in combination with fulvestrant.,CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F,56649450.0 | |
| altretamine,Altretamine,,unclear,DNA synthesis/repair inhibitor,yes,yes,Used as a chemotherapy drug for ovarian cancer.,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,2123.0 | |
| amsacrine,Amsacrine,TOP2A,inhibitor/antagonist,DNA synthesis/repair inhibitor,yes,yes,Used in the treatment of acute leukemias.,COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42,2179.0 | |
| artesunate,Artesunate,,inhibitor/antagonist,JAK/STAT inhibitor,yes,yes,"Used for severe malaria, often partnered with other antimalarial drugs.",CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C,6917864.0 | |
| aspirin,Aspirin,"PTGS1, PTGS2",inhibitor/antagonist,Cyclooxygenase inhibitor,yes,yes,Used widely for pain relief and anti-inflammatory purposes.,CC(=O)OC1=CC=CC=C1C(=O)O,2244.0 | |
| baicalin,Baicalin,,activator/agonist,unclear,no,yes,"Used in traditional medicine, researched for various pharmacological effects.",C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O,64982.0 | |
| belinostat,Belinostat,HDAC6,inhibitor/antagonist,HDAC inhibitor,yes,yes,Approved for relapsed/refractory peripheral T-cell lymphoma.,C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO,6918638.0 | |
| bendamustine,Bendamustine,,unclear,DNA synthesis/repair inhibitor,yes,yes,Approved for use in leukemia and lymphoma treatment.,CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O,65628.0 | |
| bexarotene,Bexarotene,"RXRA, RXRB, RXRG",activator/agonist,Retinoic receptor agonist,yes,yes,Approved for treating cutaneous T-cell lymphoma.,CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C,82146.0 | |
| bicalutamide,Bicalutamide,AR,inhibitor/antagonist,Androgen receptor antagonist,yes,yes,Approved as antiandrogen for prostate cancer treatment.,CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O,2375.0 | |
| bortezomib,Bortezomib,PSMB5,inhibitor/antagonist,Proteasome inhibitor,yes,yes,Approved for multiple myeloma and mantle cell lymphoma.,B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O,387447.0 | |
| busulfan,Busulfan,,unclear,DNA synthesis/repair inhibitor,yes,yes,Approved for use in bone marrow transplantation.,CS(=O)(=O)OCCCCOS(=O)(=O)C,2478.0 | |
| ciclopirox,Ciclopirox,,unclear,unclear,yes,yes,"Approved for antifungal use, primarily in nail and skin treatments.",CC1=CC(=O)N(C(=C1)C2CCCCC2)O,2749.0 | |
| cinacalcet,Cinacalcet,CASR,activator/agonist,unclear,yes,yes,Used to treat secondary hyperparathyroidism and parathyroid carcinoma.,CC(C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F,156419.0 | |
| clofarabine,Clofarabine,,inhibitor/antagonist,DNA synthesis/repair inhibitor,yes,yes,Approved for leukemia treatment in pediatric patients.,C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)F)Cl)N,119182.0 | |
| clotrimazole,Clotrimazole,"CYP2A6, CYP51A1",inhibitor/antagonist,unclear,yes,yes,Antifungal used in topical and oral preparations.,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4,2812.0 | |
| cobimetinib,Cobimetinib,MAP2K1,inhibitor/antagonist,MEK inhibitor,yes,yes,Approved for melanoma in combination with vemurafenib.,C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O,16222096.0 | |
| crizotinib,crizotinib,"ALK, MET, ROS1",inhibitor/antagonist,Multi-TK inhibitor,yes,yes,Approved for NSCLC treatment.,CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N,11626560.0 | |
| dabrafenib,Dabrafenib,"BRAF, RAF1",inhibitor/antagonist,RAF inhibitor,yes,yes,Approved for melanoma treatment.,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,44462760.0 | |
| decitabine,Decitabine,"DNMT1, DNMT3A, DNMT3B",inhibitor/antagonist,DNA methyltransferase inhibitor,yes,yes,Approved for treatment of myelodysplastic syndromes and acute myeloid leukemia.,C1C(C(OC1N2C=NC(=NC2=O)N)CO)O,451668.0 | |
| digitoxin,Digitoxin,,unclear,unclear,no,yes,"Clinical trials for certain conditions, but not FDA approved for human use.",CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O,441207.0 | |
| dihydroartemisinin,Dihydroartemisinin,,unclear,unclear,yes,yes,"Active metabolite of artemisinin, approved for malaria treatment.",CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C,3000518.0 | |
| dinaciclib,Dinaciclib,"CDK1, CDK2, CDK5, CDK9",inhibitor/antagonist,CDK inhibitor,no,yes,Investigated in trials; not yet approved for human use.,CCC1=C2N=C(C=C(N2N=C1)NCC3=C[N+](=CC=C3)[O-])N4CCCCC4CCO,46926350.0 | |
| docetaxel,Docetaxel,,inhibitor/antagonist,Microtubule inhibitor,yes,yes,"Approved anticancer drug, often used in chemotherapy treatments.",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,148124.0 | |
| drospirenone,Drospirenone,,unclear,unclear,yes,yes,"Found in birth control, often combined with ethinyl estradiol.",CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)C,68873.0 | |
| eplerenone,Eplerenone,NR3C2,inhibitor/antagonist,unclear,yes,yes,Used to treat heart failure and hypertension.,CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC,443872.0 | |
| erdafitinib,Erdafitinib,"FGFR1, FGFR2, FGFR3, FGFR4",inhibitor/antagonist,Other TK inhibitor,yes,yes,Approved for bladder cancer treatment.,CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OC,67462786.0 | |
| erlotinib,Erlotinib,EGFR,inhibitor/antagonist,EGFR/ERBB inhibitor,yes,yes,Approved for human use for non-small cell lung cancer.,COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC,176870.0 | |
| everolimus,Everolimus,"MTOR, FKBP1A",inhibitor/antagonist,MTOR inhibitor,yes,yes,"Approved for certain types of cancer, organ transplantation, and tuberous sclerosis.",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)OCCO)C)C)O)OC)C)C)C)OC,6442177.0 | |
| filgotinib,Filgotinib,"JAK1, JAK2, TYK2, JAK3",inhibitor/antagonist,JAK/STAT inhibitor,yes,yes,Approved in Japan and EU for rheumatoid arthritis.,C1CC1C(=O)NC2=NN3C(=N2)C=CC=C3C4=CC=C(C=C4)CN5CCS(=O)(=O)CC5,49831257.0 | |
| flutamide,Flutamide,AR,inhibitor/antagonist,Androgen receptor antagonist,yes,yes,Used to treat prostate cancer as an antiandrogen.,CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F,3397.0 | |
| fulvestrant,Fulvestrant,ESR1,inhibitor/antagonist,unclear,yes,yes,Estrogen receptor antagonist used for hormone receptor-positive breast cancer.,CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F,104741.0 | |
| gefitinib,Gefitinib,EGFR,inhibitor/antagonist,EGFR/ERBB inhibitor,yes,yes,Approved for non-small cell lung cancer.,COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4,123631.0 | |
| gemcitabine,Gemcitabine,,inhibitor/antagonist,DNA synthesis/repair inhibitor,yes,yes,Approved for cancer treatment like pancreatic and non-small cell lung cancer.,C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F,60750.0 | |
| glasdegib,Glasdegib,SMO,inhibitor/antagonist,Sonic inhibitor,yes,yes,Glasdegib is approved for acute myeloid leukemia.,CN1CCC(CC1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C#N,25166913.0 | |
| harringtonine,Harringtonine,,unclear,Protein synthesis inhibitor,no,yes,"Investigated in trials mainly for cancer treatment, often used as basis for derivatives.",CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O,276389.0 | |
| hexylresorcinol,Hexylresorcinol,,inhibitor/antagonist,unclear,yes,yes,Used in throat lozenges and skin creams for antiseptic purposes.,CCCCCCC1=C(C=C(C=C1)O)O,3610.0 | |
| homoharringtonine,Homoharringtonine,,inhibitor/antagonist,Protein synthesis inhibitor,yes,yes,"Used in leukemia treatment, also known as Omacetaxine.",CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O,285033.0 | |
| hydroxyurea,Hydroxyurea,"RRM2, RRM1",inhibitor/antagonist,DNA synthesis/repair inhibitor,yes,yes,Approved for sickle cell anemia and certain cancers.,C(=O)(N)NO,3657.0 | |
| idoxuridine,Idoxuridine,,unclear,DNA synthesis/repair inhibitor,yes,yes,Used as topical antiviral in eye infections. Approved for human use.,C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O,5905.0 | |
| irinotecan,Irinotecan,TOP1,inhibitor/antagonist,DNA synthesis/repair inhibitor,yes,yes,"Used in cancer treatment, especially for colorectal cancer.",CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7,60838.0 | |
| ivermectin,Ivermectin,,unclear,unclear,yes,yes,Approved for infections in humans and animals.,CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C,6321424.0 | |
| ixazomib,Ixazomib,PSMB5,inhibitor/antagonist,Proteasome inhibitor,yes,yes,Approved for multiple myeloma treatment.,B(C(CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O,25183872.0 | |
| lonafarnib,Lonafarnib,"HRAS, KRAS, NRAS",inhibitor/antagonist,RAS inhibitor,yes,yes,Approved for progeria treatment in children.,C1CN(CCC1CC(=O)N2CCC(CC2)C3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4Br)Cl)C(=O)N,148195.0 | |
| mebendazole,Mebendazole,"TUBA1A, TUBA1B, TUBA1C, TUBB, TUBB1, TUBB2A, TUBB3, TUBB4A, TUBB4B, TUBB6",inhibitor/antagonist,Microtubule inhibitor,yes,yes,Approved for treating parasitic worm infestations.,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3,4030.0 | |
| meloxicam,Meloxicam,"PTGS1, PTGS2",inhibitor/antagonist,Cyclooxygenase inhibitor,yes,yes,Meloxicam is an approved NSAID for pain and inflammation.,CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,54677470.0 | |
| menadione,Menadione,,unclear,unclear,no,yes,"Used in trials; a vitamin K analog, not fully approved for human use.",CC1=CC(=O)C2=CC=CC=C2C1=O,4055.0 | |
| methotrexate,Methotrexate,DHFR,inhibitor/antagonist,DNA synthesis/repair inhibitor,yes,yes,Widely used for cancer and autoimmune diseases treatments.,CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,126941.0 | |
| mifepristone,Mifepristone,"NR3C1, PGR",inhibitor/antagonist,unclear,yes,yes,Approved for medical abortion and Cushing's syndrome treatment.,CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O,55245.0 | |
| mozavaptan,Mozavaptan,AVPR2,inhibitor/antagonist,unclear,no,yes,In trials for conditions like hyponatremia but not approved for use.,CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)N(C)C,119369.0 | |
| naproxen,Naproxen,"PTGS1, PTGS2",inhibitor/antagonist,Cyclooxygenase inhibitor,yes,yes,Used as non-prescription NSAID in many countries.,CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O,156391.0 | |
| neratinib,Neratinib,"EGFR, ERBB2",inhibitor/antagonist,EGFR/ERBB inhibitor,yes,yes,Approved for breast cancer treatment.,CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C,9915743.0 | |
| olaparib,olaparib,"PARP1, PARP2",unclear,DNA synthesis/repair inhibitor,yes,yes,Approved for BRCA-mutated cancers.,C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F,23725625.0 | |
| omeprazole,Omeprazole,,inhibitor/antagonist,unclear,yes,yes,Used as part of racemic mixture for acid-related conditions.,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,4594.0 | |
| oxaliplatin,Oxaliplatin,,inhibitor/antagonist,DNA synthesis/repair inhibitor,yes,yes,Approved for use in chemotherapy treatments.,C1CCC(C(C1)[NH-])[NH-].C(=O)(C(=O)O)O.[Pt+2],9887053.0 | |
| paclitaxel,Paclitaxel,,unclear,Microtubule inhibitor,yes,yes,Chemotherapy drug approved for cancer treatment.,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,36314.0 | |
| palbociclib,palbociclib,"CDK4, CDK6",inhibitor/antagonist,CDK inhibitor,yes,yes,Approved for human use as a cancer treatment.,CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C,5330286.0 | |
| panobinostat,Panobinostat,"HDAC1, HDAC2, HDAC3, HDAC6, HDAC8, HDAC10, HDAC11",inhibitor/antagonist,HDAC inhibitor,yes,yes,Approved for multiple myeloma treatment.,CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO,6918837.0 | |
| pemetrexed,Pemetrexed,"TYMS, DHFR, GART",inhibitor/antagonist,DNA synthesis/repair inhibitor,yes,yes,Chemotherapy drug for mesothelioma and non-small cell lung cancer.,C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O,135410875.0 | |
| penfluridol,Penfluridol,DRD2,inhibitor/antagonist,unclear,yes,yes,Long-acting antipsychotic drug approved for human use.,C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F,33630.0 | |
| pentagastrin,Pentagastrin,CCKBR,inhibitor/antagonist,unclear,yes,yes,Used mainly in diagnostic tests for gastric functions.,CC(C)(C)OC(=O)NCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N,9853654.0 | |
| ponatinib,Ponatinib,"ABL1, PDGFRA, KDR, FGFR1, SRC, KIT",inhibitor/antagonist,Multi-TK inhibitor,yes,yes,Approved for treatment of certain types of leukemia.,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=C5,24826799.0 | |
| posaconazole,Posaconazole,,unclear,unclear,yes,yes,Broad-spectrum antifungal approved for human use.,CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F,468595.0 | |
| raltitrexed,Raltitrexed,TYMS,inhibitor/antagonist,DNA synthesis/repair inhibitor,yes,yes,Approved for cancer treatment as thymidylate synthase inhibitor.,CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N1,135400182.0 | |
| regorafenib,Regorafenib,"BRAF, FLT1, FLT4, KDR, KIT, PDGFRB, RAF1, RET, TEK",inhibitor/antagonist,Multi-TK inhibitor,yes,yes,"Used for metastatic colorectal cancer, GIST, HCC.",CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F,11167602.0 | |
| ribociclib,Ribociclib,"CDK4, CDK6",inhibitor/antagonist,CDK inhibitor,yes,yes,Approved for human use in combination with letrozole for breast cancer.,CN(C)C(=O)C1=CC2=CN=C(N=C2N1C3CCCC3)NC4=NC=C(C=C4)N5CCNCC5,44631912.0 | |
| selinexor,Selinexor,XPO1,inhibitor/antagonist,unclear,yes,yes,Approved for certain cancer treatments.,C1=CN=C(C=N1)NNC(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,71481097.0 | |
| sonidegib,Sonidegib,SMO,inhibitor/antagonist,Sonic inhibitor,yes,yes,Approved for basal cell carcinoma treatment.,CC1CN(CC(O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F,24775005.0 | |
| sunitinib,Sunitinib,"KDR, PDGFRB",inhibitor/antagonist,Multi-TK inhibitor,yes,yes,Approved anticancer drug used for renal cell carcinoma and gastrointestinal stromal tumors.,CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C,5329102.0 | |
| temsirolimus,Temsirolimus,MTOR,inhibitor/antagonist,MTOR inhibitor,yes,yes,Approved for treating renal cell carcinoma.,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,6918289.0 | |
| terfenadine,Terfenadine,HRH1,inhibitor/antagonist,unclear,no,yes,Withdrawn due to cardiac toxicity; replaced by fexofenadine.,CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O,5405.0 | |
| trametinib,Trametinib,"MAP2K1, MAP2K2",inhibitor/antagonist,MEK inhibitor,yes,yes,Approved for melanoma treatment.,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)C5CC5,11707110.0 | |
| tranilast,Tranilast,"PLA2G2A, EGR1",inhibitor/antagonist,unclear,yes,yes,Approved for asthma and allergic disorders in some countries.,COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC,5282230.0 | |
| triamcinolone,Triamcinolone,NR3C1,unclear,Glucocorticoid receptor agonist,yes,yes,Approved corticosteroid for various inflammatory and allergic conditions.,CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC43C)F)O,31307.0 | |
| trifluridine,Trifluridine,,inhibitor/antagonist,DNA synthesis/repair inhibitor,yes,yes,Used to treat viral infections and in cancer therapy (with tipiracil).,C1C(C(OC1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O,6256.0 | |
| tucatinib,Tucatinib,ERBB2,inhibitor/antagonist,EGFR/ERBB inhibitor,yes,yes,Approved for human use in advanced HER2-positive breast cancer.,CC1=C(C=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)NC4=NC(CO4)(C)C)OC5=CC6=NC=NN6C=C5,51039094.0 | |
| uridine,Uridine,,unclear,unclear,no,yes,"Studied in trials; not approved as standalone drug, essential body metabolite.",C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,6029.0 | |
| vandetanib,Vandetanib,"EGFR, KDR",inhibitor/antagonist,Multi-TK inhibitor,yes,yes,Approved for use in medullary thyroid cancer.,CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC,3081361.0 | |
| vemurafenib,Vemurafenib,BRAF,inhibitor/antagonist,RAF inhibitor,yes,yes,Approved for treating BRAF V600E mutation-positive melanoma.,CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F,42611257.0 | |
| venetoclax,venetoclax,BCL2,inhibitor/antagonist,unclear,yes,yes,Approved for chronic lymphocytic leukemia and other cancers.,CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C,49846579.0 | |
| vincristine,vincristine,,inhibitor/antagonist,Microtubule inhibitor,yes,yes,Used in chemotherapy for various cancers.,CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O,249332.0 | |
| vismodegib,Vismodegib,"SMO, ABCB1, ABCG2",inhibitor/antagonist,Sonic inhibitor,yes,yes,Approved for treating basal cell carcinoma.,CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl,24776445.0 | |
| volasertib,Volasertib,"PLK1, PLK2, PLK3",inhibitor/antagonist,unclear,no,yes,"Investigated for cancer treatment, not approved for human use.",CCC1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)C,10461508.0 | |