PubCheF
Collection
PubMed-derived Chemical Function Dataset, related benchmarks, and predictions from: https://www.biorxiv.org/content/10.64898/2026.08.09.743788v1 • 3 items • Updated • 2
id int64 343 168M | smiles stringlengths 7 435 | ground_truth stringlengths 7 608 |
|---|---|---|
44,226,566 | CCOC(=O)c1cc(=O)c2cc(CSC(=S)N(C)c3ccccc3)ccc2o1 | {'Antitumor'} |
13,543,969 | CCCc1c2nc(C(=O)[O-])cc(Nc3ccccc3)c2cc2c(=O)cc(C(=O)[O-])oc12.[Na+].[Na+] | {'Histamine Inhibitor', 'Asthma', 'Antiallergy'} |
49,864,958 | C=C[C@@H]1C[C@]1(NC(=O)C(c1ccccc1)n1c(C)c(Cl)nc(NCCc2ccccc2)c1=O)C(=O)NS(=O)(=O)C1CC1 | {'HCV NS3 Protease Inhibitor'} |
12,632,254 | CCOC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(C)nnc21 | {'Antianxiety'} |
168,283,156 | COc1ccc(C(F)(F)F)cc1CN(C1CC1)C(c1cccnc1)c1nnnn1-c1ccccc1C | {'Antimalarial'} |
155,547,634 | CC1(c2ccc(-n3cnnn3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O | {'DprE1 Inhibitor', 'Anti-Tuberculosis'} |
53,388,507 | CCCCCCCCCCCCCCCCN(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O | {'Antibiotic', 'Signal Peptidase Inhibitor'} |
12,305,138 | COc1cc2c(cc1O)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3 | {'Cytotoxic', 'Antimalarial'} |
10,710,980 | COc1ccc(CC2NCCc3c2[nH]c2ccc(C)cc32)cc1O | {'5-HT2A Receptor Antagonist'} |
22,066,099 | Cc1ccc2[nH]c(C)c(C3=C(O)C(=O)C=C(O)C3=O)c2c1 | {'Anticancer', 'CDC25 Inhibitor'} |
23,646,215 | N=C(N)c1ccc2[nH]cc(C(CC3CC3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1 | {'Factor IXa Inhibitor', 'Factor Xa Inhibitor'} |
44,137,032 | Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1 | {'Liver X Receptor-alpha Agonist'} |
10,171,783 | N#Cc1ccccc1-n1c(-c2nonc2N)nc2ccccc21 | {'p70S6 Kinase Inhibitor'} |
70,687,467 | O=C(N/N=C/c1ccccc1)Nc1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 | {'Antiepileptic'} |
53,248,801 | O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccccc1Cl | {'Anticancer'} |
145,954,902 | COc1cc2c(NC3CCN(C)CC3)nc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1 | {'Antitumor', 'G9a Inhibitor', 'DNA Methyltransferase Inhibitor'} |
44,410,956 | COCCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@@H](C)C(N)=O | {'EGFR Kinase Inhibitor'} |
145,989,686 | Fc1cccc(COc2ccc(Nc3ncnc4cc(C#Cc5cn6ccnc6cn5)sc34)cc2Cl)c1 | {'Anti-Trypanosomal', 'Cytostatic'} |
11,774,246 | Cc1cccc(Cl)c1Nc1nc2ccc(N3C[C@H](O)[C@@H](O)C3)nc2n2cncc12 | {'Src-family Kinase Inhibitor', 'p56lck SH2 Inhibitor', 'Anti-Inflammatory'} |
24,796,637 | CCn1cnc2c(Nc3ccc(P(=O)(O)CP(=O)(O)O)cc3)nc(CC3CCCNC3)nc21 | {'Src Tyrosine Kinase Inhibitor', 'Antiresorptive', 'Bone-Targeting'} |
44,591,026 | COc1ccc(CNc2ncnc3c2ncn3C2CCCC2)cc1 | {'Antimicrobial'} |
155,527,417 | OC(c1ccc(-n2cnc3c(NCc4ccccc4)ncnc32)cc1)C1CC1 | {'Anti-Obesity'} |
42,602,630 | CCOc1ccc(-n2cnc3cc(NCc4ccc(CC)cc4)cnc32)cn1 | {'Arenavirus Inhibitor', 'Antiviral'} |
66,794,192 | CC(C)c1ccc(CNc2ccc3c(c2)ncn3-c2ccc(Cc3ccccc3)cc2)cc1 | {'Arenavirus Inhibitor', 'Antiviral'} |
90,683,369 | CN(C)CCOc1ccc2c(c1)[nH]c(=O)n2-c1ccccc1 | {'Translation Inhibitor', 'HCV IRES Ligand'} |
11,737,060 | Nc1nc2ccccc2c2c1ncn2-c1ccccc1 | {'IFN Inducer'} |
118,737,010 | COC(=O)c1cc2c3ccccc3[nH]c2c2c[n+](-c3ccccc3Br)cn12.[Cl-] | {'Apoptosis Inducer', 'Antimetastasis', 'Antiproliferative'} |
145,984,133 | OCc1cc2c3ccccc3n(Cc3cccc(F)c3)c2c(-c2c[nH]c3ccccc23)n1 | {'Antibiotic'} |
5,330,680 | NCc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)CCC5)C(=O)NC2=O | {'Cyclin-Dependent Kinase Inhibitor', 'Antiproliferative'} |
44,407,689 | COc1cc2oc3ccccc3c2cc1N(C(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 | {'Antiprotozoan'} |
46,846,415 | COc1ccc(-c2nc(C(=O)Nc3c(Cl)cncc3Cl)cs2)c2c1oc1ccccc12 | {'TNF-Alpha Inhibitor', 'PDE4 Inhibitor'} |
164,608,789 | COCc1cc2ccc(OC)c(-c3nn4ccnc4s3)c2o1 | {'Anti-Platelet', 'PAR4 Inhibitor'} |
4,893,663 | c1coc(-c2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)c1 | {'SIRT1 Inhibitor'} |
3,159,435 | Fc1cccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1 | {'Histone Methyltransferase Inhibitor', 'Anticancer', 'DOT1L Inhibitor'} |
155,554,934 | Cn1c(Cn2c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)nc3ccccc32)n[nH]c1=S | {'EGFR Kinase Inhibitor'} |
71,583,756 | Cn1c(-c2ccccc2Cl)nc2c3ccc(Br)cc3n(C)c(=O)c21 | {'mPGES-1 Inhibitor'} |
151,887,635 | COc1ccc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(C(=O)NO)cc3)c2c1 | {'Anticancer', 'HDAC6/8 Inhibitor'} |
44,412,669 | CCCn1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O | {'GSK-3beta Inhibitor'} |
60,141,587 | OC(CN1CCN(Cc2nc3ccccc3s2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {'Antifungal'} |
8,087,741 | Cc1ccccc1Nc1nc(N)nc(CN2CCC[C@@H]2c2nc3ccccc3s2)n1 | {'TLR4 Antagonist'} |
168,272,215 | COc1ccccc1NC(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cs1 | {'TRPV1 Antagonist', 'Pain Relief'} |
90,654,932 | COc1ccccc1NC(=O)Nc1ccc(-c2cnc(C(=O)NC3CCC(C(=O)O)CC3)s2)cc1 | {'Obesity Treatment', 'DGAT1 Inhibitor'} |
10,113,123 | Cc1nc(C(=O)N2CCCCC2CCOc2ccc(F)cc2)c(-c2ccccc2)s1 | {'Orexin-1 Receptor Antagonist', 'Insomnia'} |
122,194,921 | O=C(CC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCCCC1 | {'Cancer Therapy', 'Pin1 Inhibitor'} |
46,231,380 | Cc1csc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)n1 | {'Cathepsin K Inhibitor'} |
162,664,558 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](OC(=O)Cc2ccccc2)C(C)(C)C)cc1 | {'PROTAC', 'Protein Degrader'} |
164,619,394 | CNS(=O)(=O)c1ccc(-c2sc(N)nc2CCOCP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC(C)C)N[C@@H](Cc2ccccc2)C(=O)OC(C)C)cc1 | {'Adenylyl Cyclase Inhibitor'} |
134,319,620 | Cc1ccc(-c2nc3c(s2)-c2ccc([C@H]4CC[C@](N)(CO)C4)cc2CC3)cc1 | {'S1P1-R Modulator'} |
137,133,426 | Cc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(O)cc4)c3C#N)cs2)cc1 | {'Adenosine A1R Agonist'} |
44,515,785 | CC(C)c1ccc(-c2cc(-c3ccc4c(c3)CCCC4)nc(NCc3ccccc3)c2C#N)cc1 | {'Anti-Inflammatory'} |
53,318,752 | OCCc1c(N2CCOCC2)nc2ccc(Cl)cc2c1-c1ccccc1Cl | {'Anti-HBV'} |
44,332,730 | CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCN(C)CC3)nc21 | {'Antibiotic'} |
118,706,100 | COC(=O)c1cc(Cn2cc(C(=O)NCc3ccccc3)c(=O)c3cc(I)ccc32)ccc1OC | {'PTP1b Inhibitor', 'Insulin Signalling'} |
76,310,398 | CS(=O)(=O)n1c(COCCN2COc3ccccc3C2=O)cc2cc(C#N)ccc21 | {'PDE4 Inhibitor'} |
164,613,469 | COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cc4ccccc4[nH]3)[C@@H]1CO2 | {'D2 Dopamine Receptor Ligand'} |
44,571,709 | CC(=O)N[C@H](C)C#Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccccc4)nc(-c4ccccc4)c3)CC1)O2 | {'Acetyl-CoA Carboxylase Inhibitor'} |
11,405,132 | Cc1ccc(-c2nc3c4c(c5ccccc5c3[nH]2)OC(C)(C)CC4)cc1 | {'Anticancer', 'Anti-Trypanosoma cruzi', 'Antitumor', 'Antiprotozoan', 'Antibiotic', "Chagas' Disease Treatment"} |
49,821,305 | Cc1cnccc1-c1nc(C)c2c(C)nc3c(F)cc(OCC(F)(F)F)cc3n12 | {'Antipsychotic', 'Phosphodiesterase Inhibitor', 'PDE10a Inhibitor'} |
25,060,842 | CN1CCN(CCOc2cc3nc(-c4ccc(NC(=O)/C=C/c5ccc(F)cc5)cc4)n(O)c3cc2[N+](=O)[O-])CC1 | {'Antivirulence'} |
44,406,311 | CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccc(OC)cc4[nH]3)cc2)cc1Br | {'Heparanase Inhibitor'} |
4,587,996 | CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)cc4)nc3c2)cc1 | {'PrP(Sc) Reducer', 'Antiprion'} |
156,009,870 | CCP(=O)(OC)c1ccc2oc(-c3ccc(F)cc3F)nc2c1 | {'Utrophin Modulator', 'DMD Therapy'} |
76,336,059 | O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccc(-c5ccccc5)cc4)cc3o2)c1)c1ccco1 | {'Antiparasitic'} |
44,256,277 | Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(N3CCCC3)cc2o1 | {'GRK-2 Inhibitor'} |
91,970,486 | Cc1cc(-c2cccc(-c3ncco3)c2)cc2c(NC3CCCC3)c(C(N)=O)cnc12 | {'Anti-Trypanosomal', 'PDE4 Inhibitor'} |
11,280,182 | COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(C)(=O)=O)cc23)c1 | {'PDE4 Inhibitor'} |
136,203,706 | NC(=O)c1ccc2[nH]c(O)c(N=Nc3ccc(S(=O)(=O)NCCOCCO)cc3)c2c1 | {'CDK Inhibitor'} |
136,082,817 | Cc1ccc2c(c1)c(NNC(=S)N=O)c(O)n2CN1CCN(c2ccc(Cl)cc2)CC1 | {'Isocitrate Lyase Inhibitor', 'Anti-Tuberculosis', 'Anti-HIV-1'} |
54,757,256 | CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5cccnn45)c3c2)CC1 | {'cMET Inhibitor'} |
145,958,047 | CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc5ccccc5n4)ccc3n2)CC1 | {'Antitumor', 'Hsp-90 Inhibitor'} |
118,712,513 | O=C(NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1)Nc1cccc(F)c1 | {'Anti-Tuberculosis'} |
164,611,621 | CCC(c1nc2ccc(Cl)cc2[nH]1)C1[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]12 | {'IDO1 Inhibitor'} |
69,337,544 | CN(C)C1(c2ccccc2)CCC(NCCc2c[nH]c3ccc(F)cc23)CC1.Cl.Cl | {'Opioid Receptor Agonist', 'Analgesic', 'NOP Agonist'} |
168,286,101 | Cc1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1 | {'Immunoproteasome Inhibitor'} |
155,520,874 | O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(c1ncc[nH]1)c1nnnn1C1CCCCC1 | {'Antibiotic'} |
1,464,007 | Cc1cc(C)c2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 | {'GSK-3beta Inhibitor', 'Tau Aggregation Inhibitor', "Alzheimer's Disease"} |
53,326,431 | COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)c3cccc(C)c3)cc2c1 | {'HIV Inhibitor'} |
44,416,629 | CN(Cc1cccc2cc(CN3CCCCC3)cnc12)C(=O)c1ccc(-c2ccc(F)cc2)cc1 | {'Anti-Obesity'} |
135,896,320 | O=C(O)CNC(=O)c1c(O)ccc2cc(-c3ccccc3)cnc12 | {'HIF Stabilizer'} |
121,488,114 | CCNC(=O)c1c(O)c2ccncc2[nH]c1=O | {'KDM5 Inhibitor'} |
54,697,129 | CCc1c(O)c2ccc(OC)cc2[nH]c1=O | {'Anti-Tuberculosis'} |
135,995,942 | CCCn1c(=O)c(C=NC(C)(C)C)c(O)c2cccc(C)c21 | {'CB2 Ligand', 'CB2 Agonist', 'CB2 Antagonist'} |
42,618,031 | COc1cc(OC)c2c(c1)c(C)cc(=O)n2C | {'Aromatase Inhibitor', 'QR2 Inhibitor', 'Chemopreventive'} |
134,139,827 | COc1cc2nccc(C(O)c3ccc4c(ccn4C)c3)c2cc1OC | {'Anticancer', 'HIF-1Alpha Inhibitor', 'Hsp-90 Inhibitor'} |
199,654 | COc1ccc(Cc2c3cc(OC)c(OC)c(OC)c3cc[n+]2C)cc1.[I-] | {'Cytotoxic', 'Tubulin Polymerization Inhibitor', 'Antimitotic'} |
5,351,242 | COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.O=C([O-])CS(=O)(=O)O | {'G-Quadruplex Ligand'} |
49,842,392 | COc1cc2cc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)nc(C)c2cc1OC | {'Antibiotic', 'FtsZ-Targeting'} |
44,574,383 | COc1cc(CO)c(-c2cc3cc(C)ccc3c(=O)[nH]2)cc1OC | {'Topoisomerase I Inhibitor'} |
44,443,192 | COc1cc2c(cc1OC(CO)CO)Cc1c(-c3ccc(C#N)cc3)n[nH]c1-2 | {'Chk1 Inhibitor'} |
9,970,832 | Nc1nc(-c2cccs2)c2c(n1)-c1ccccc1C2=O | {'A2A Adenosine Receptor Antagonist', 'Parkinson Disease'} |
71,625,445 | COCCNc1nc2c(s1)Cc1cc(/C=C/C(=O)NO)ccc1-2 | {'Histone Deacetylase Inhibitor', 'Antiproliferative'} |
145,982,950 | O=C(O)C1[C@H](c2ccccc2)C(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)[C@H]1c1ccccc1 | {'Antinociceptive'} |
54,765,377 | COc1ccc(-c2csc(NC(=O)C3CSCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1 | {'KCNQ2/3 Activator'} |
44,306,344 | COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)OCC(C)C)C(=O)NO)cc1 | {'Procollagen C-Proteinase Inhibitor'} |
9,932,128 | O=C(NO)C1(NS(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)CCOCC1 | {'MMP Inhibitor'} |
57,396,348 | O=C1NCC=CC[C@H]1NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 | {'Matrix Metalloproteinase Inhibitor'} |
21,130,572 | Cc1ccc(S(=O)(=O)NC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)NO)cc1 | {'MMP13 Inhibitor'} |
71,461,883 | Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)NO)cc1 | {'MMP-2/MMP-8 Inhibitor', 'HDAC-8 Inhibitor'} |
49,823,009 | CC1CNc2c(cccc2S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCC(CCO)CC2)C1 | {'Thrombin-Inhibitor'} |
57,339,772 | CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3cc(I)c(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)c(I)c3)C(=O)O)cccc12 | {'Thymidylate Synthetase Inhibitor'} |
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