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
cid int64 4 168M | smiles stringlengths 1 2.03k | pmids stringlengths 6 9.97k | labels stringlengths 6 1.8k |
|---|---|---|---|
4 | CC(CN)O | [9357523, 3882967] | ['Antimalarial'] |
6 | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl | [7913134, 22128803, 16604538, 20938917, 35787375, 29170028, 1995902, 29652143, 16821795, 20035615, 20427476] | ['Cytotoxic', 'Anti-Inflammatory', 'Antiallergy', 'Anti-mycobacterial', 'GSH Depletor', 'ROS Inducer', 'NO Donor', 'Carcinostatic'] |
7 | CCN1C=NC2=C(N=CN=C21)N | [19282184, 1895305, 2165159] | ['A2A Adenosine Receptor Antagonist', 'Adenosine A2B Receptor Antagonist', 'PI 4-Kinase Inhibitor'] |
9 | C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O | [11882005, 8893831] | ['IMPase Inhibitor', 'Phospholipase C Inhibitor'] |
19 | C1=CC(=C(C(=C1)O)O)C(=O)O | [20598557, 21189019, 12453412, 3127544, 29475587, 20035615, 26395057, 20189814, 3011801, 17302397, 23571415, 20938917, 28341401, 26479318, 19520580, 15081893, 22928018, 30351002, 18314336, 16604538, 35787375] | ['Protein Carbonyl Formation', 'Bacteriostatic', 'Iron Depletion', 'Anti-Platelet Aggregatory', 'Cytotoxic', 'Alpha-Amylase Inhibitor', 'Neuritogenic', 'Prolyl-4-Hydroxylase Inhibitor', 'Anti-Inflammatory', 'Selectin Antagonist', 'Molecular Chaperone', 'Histone Deacetylase Inhibitor', 'Fucosyltransferase Inhibitor', 'I... |
33 | C(C=O)Cl | [209189, 18406150, 28197313] | ['Collagenase-1 Inhibitor', 'Mutagen', 'Myeloperoxidase Inhibitor'] |
34 | C(CCl)O | [18406150] | ['Mutagen'] |
43 | C(CC(=O)O)C(C(=O)O)O | [33894507] | ['TET2 Inhibitor'] |
45 | C(C(=O)O)(C(=O)O)O | [25462239, 24472022] | ['Serine Racemase Inhibitor', 'NMDA Receptor Co-Agonist', 'Mandelate Racemase Inactivator'] |
49 | CC(C)C(=O)C(=O)O | [10417314, 11101640, 9639576] | ['Monocarboxylate Transporter Inhibitor', 'Lactic Acid Efflux'] |
51 | C(CC(=O)O)C(=O)C(=O)O | [25416954, 27980707, 23414088, 11160873, 10525100, 17301803, 21817045, 30343192, 9650585, 11502595, 12472777, 11327718, 9880528, 19364117, 11284449, 31515284, 24778178, 14586168, 15141213, 20025281, 31498718, 9228014, 10462545, 12065749, 23234607, 9950961, 23396314] | ['Organic Anion Transporter', 'Tet1 Inhibitor', 'DNA Hydroxylase Inhibitor', 'Ionotropic Glutamate Receptor Ligand', 'Carnitine Transporter', 'Organic Cation Transporter', 'Carnitine Transporter Inhibitor', 'Anti-Cancer', 'KDM5 Inhibitor', 'Organic Cation Transporter 2 Inhibitor', 'Urate Transporter', 'Prolyl-4-Hydroxy... |
58 | CCC(=O)C(=O)O | [18977662, 11101640, 22908224] | ['Dihydrodipicolinate Synthase Inhibitor', 'Lactic Acid Efflux', 'Aldolase', 'Enzyme'] |
61 | C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O | [12383012, 8151617] | ['Immunotherapeutic', 'gammadelta T Cell Activator', 'Ins(1,4,5)P3 5-Phosphatase Inhibitor'] |
70 | CC(C)CC(=O)C(=O)O | [10417314, 9374487, 9639576, 11101640] | ['Monocarboxylate Transporter Inhibitor', 'Lactate Transporter', 'Lactic Acid Efflux'] |
72 | C1=CC(=C(C=C1C(=O)O)O)O | [16180806, 19361168, 30771602, 12083872, 20973550, 16950623, 22348826, 24268551, 35395370, 20598557, 21189019, 23009660, 28415050, 27311892, 24681984, 21780738, 17258462, 3127544, 28343756, 31257875, 28240909, 28495381, 11520193, 22668600, 19646881, 24279769, 26740153, 16643034, 23394144, 20035615, 32773093, 26395057, ... | ['Antioxidant', 'Tyrosinase Inhibitor', 'Carbonic Anhydrase Inhibitor', 'Alpha-glucosidase Inhibitor', 'Radical Scavenger', 'Antifungal', 'Free Radical Scavenger', 'Nematicidal', 'Anti-Platelet Aggregatory', 'Cytotoxic', 'DHODH Inhibitor', 'Anti-Inflammatory', 'Iron Chelating', 'Neuroprotective', 'Anti-Tuberculosis', '... |
79 | C1=CC(=CN=C1)C#N | [30881613, 20879713, 20979384] | ['Nicotinamidase Inhibitor', 'Cysteine-Targeted Covalent Inhibitor', 'Pyrazinamidase Inhibitor'] |
86 | C1=CC(=C(C(=C1)O)N)C(=O)O | [18003900, 16604538, 20938917, 35787375, 20035615, 15545603] | ['PDK1 Inhibitor', 'Asthma', 'Phenazine Biosynthesis'] |
89 | C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N | [21722674, 19143568, 20850304] | ['Kynureninase Inhibitor'] |
91 | C1=CC(=CC(=C1)O)CCC(=O)O | [35514163, 7265129, 24687154, 26962873] | ['Sweetener'] |
96 | CC(=O)CC(=O)O | [10417314, 9374487, 9639576, 11101640] | ['Monocarboxylate Transporter Inhibitor', 'Lactate Transporter', 'Lactic Acid Efflux'] |
101 | C1=CC(=CC(=C1)O)C=O | [23379671, 26986086, 19640715, 28001067, 28197313, 17258462] | ['V-ATPase Inhibitor', 'Nematicidal', 'Snake Venom PLA2 Inhibitor', 'Anti-Hemorrhagic', 'Anti-Lethal', 'Amyloid Fibril Formation Inhibitor', 'Cytotoxic', 'Antiplasmodial', 'Myeloperoxidase Inhibitor', 'Phenoloxidase Inhibitor'] |
102 | C1=CC(=CC(=C1)O)CO | [25084548] | ['Anti-Leishmanial'] |
107 | C1=CC=C(C=C1)CCC(=O)O | [33818106, 6094812, 26967507, 31786250, 32031798, 15461450, 19615910, 33848153, 27156192, 915902, 7664122, 29729985] | ['Keap1-Nrf2 PPI Inhibitor', 'Virulence Blocker', 'ClpP Inhibitor', 'Melanogenesis Inhibitor', 'Propionic Acidemia Treatment', 'Methylmalonic Acidemia Treatment', 'CtBP Inhibitor', 'Tumor-Suppressor Reactivator', 'Aminotransferase', 'Amyloid-Beta Aggregation Inhibitor', 'Antioxidant', "Alzheimer's Treatment"] |
108 | C1=CC(=CN=C1)CC(=O)O | [12522134, 20850304, 21722674, 21561155, 26144883] | ['Nicotinic Acid Receptor', 'Antibiotic', 'DXR Inhibitor'] |
111 | C(CNC(=O)N)C(=O)O | [11312922] | ['Anti-Diabetic'] |
119 | C(CC(=O)O)CN | [3625705, 30358401, 21817045, 9925739, 14552775, 31117514, 12113824, 23428109, 31786250, 1652022, 17875639, 32463237, 23490148, 8496700, 18983139, 18651727, 25038482, 1331456, 19520580, 22029276, 23336362, 6716404, 33229545, 11714598, 23598250, 2985785, 20875743, 30777661, 3031294, 11412984, 3761305, 8057295, 9069281, ... | ['GABA A Receptor Agonist', 'GABA Uptake Inhibitor', 'Anticonvulsive', 'GABA(A) Antagonist', 'CNS Depressant', 'GABAB Agonist', 'GABA A Modulator', 'Analgesic', 'GABA Analogue', 'GABA-A Receptor Ligand', 'GHB Binding Ligand', 'Muscle Relaxant', 'GABA-T Inhibitor', 'GABAergic', 'Prodrug', 'GABA Derivative', 'N-Type Calc... |
125 | C1=CC(=CC=C1CO)O | [11809064, 21500777, 25913862, 17387015, 19056282, 16290145, 35868003, 18666000, 28343756, 32421343] | ['Anticancer', 'Tyrosinase Inhibitor', 'Melanogenesis Inhibitor', 'Fyn SH2-Inhibitor', 'Tyrosinase Substrate', 'Antitumor', 'SSADH Inhibitor', 'GABA-T Inhibitor', 'Anti-Inflammatory', 'COX2 Inhibitor', 'Topo-I Inhibitor', 'NF-kappa B Inhibitor', 'Skin Whitening', 'Anti-Dandruff', 'Carbonic Anhydrase Inhibitor', 'Anti-H... |
126 | C1=CC(=CC=C1C=O)O | [16180806, 30615450, 6802973, 19552984, 28783339, 25959812, 7807130, 21476569, 18996693, 8759172, 9461659, 17574306, 22873824, 19932528, 23379671, 26986086, 30951308, 28197313, 16279782, 9461664, 33939429, 894678, 27525452, 25710081, 11668181, 22330636, 30594028, 31097402, 25752525, 16290145, 19138517, 27756508, 274209... | ['Tyrosinase Inhibitor', 'Antioxidant', 'Anti-Tuberculosis', 'Antitumor', 'Alpha-glucosidase Inhibitor', 'Acetylcholinesterase Inhibitor', 'Anti-Inflammatory', 'Antiproliferative', 'Melanogenesis Inhibitor', 'Neuroprotective', 'DNA Damage', 'Spore Germination Inhibitor', 'Antibiotic', 'UV-Screening', 'Anti-Diabetic', '... |
127 | C1=CC(=CC=C1CC(=O)O)O | [9813130, 9254599, 19962903, 20850304, 24610996, 31786250, 11967025, 24831010, 16604538, 20938917, 21722674, 35787375, 28602669, 21332115, 20035615, 35500061] | ['Carbonic Anhydrase Inhibitor', 'Mitochondrial', 'Thrombin-Inhibitor', 'Renal Uptake Inhibitor', 'Uremic Toxin', 'Reproductive Pheromone', 'Cytotoxic', 'Antitumor', 'Tyrosinase Substrate', 'CaMKIIAlpha Ligand'] |
134 | C[N+](C)(C)CCCC(=O)O | [24571165] | ['BBOX Inhibitor', 'Gamma-Butyrobetaine Hydroxylase Inhibitor', 'Carnitine Biosynthesis Inhibitor'] |
135 | C1=CC(=CC=C1C(=O)O)O | [6802973, 28475973, 12083872, 20486938, 1479375, 24268551, 19689125, 29227656, 20810286, 3820215, 23009660, 28415050, 32163286, 28343756, 21780738, 25453792, 2552117, 23113717, 17387015, 11520193, 17149871, 1527790, 20185318, 10836148, 9406595, 21696954, 10691665, 3011801, 9254599, 18579385, 6887198, 23136941, 15857133... | ['Tyrosinase Inhibitor', 'Carbonic Anhydrase Inhibitor', 'Antioxidant', 'Antifungal', 'Cytotoxic', 'Nematicidal', 'Anti-Inflammatory', 'Neuroinflammatory Inhibitor', 'Amyloid-Beta Aggregation Inhibitor', 'Spore Germination Inhibitor', 'DNA Oxidation Inhibitor', 'Alpha-glucosidase Inhibitor', 'Anti-Dandruff', 'NF-kappa ... |
137 | C(CC(=O)O)C(=O)CN | [11007306, 14667225, 22194678, 36786055, 19007111, 31398615, 31096157, 18528996, 20035615, 27234890, 18195063, 20170117, 28363026, 19492812, 20938917, 20427476, 15646539, 20190787, 20106561, 16604538, 35787375, 26962873] | ['Photodynamic Therapy', 'Photosensitizer', 'Prodrug', 'Peptide Transporter Substrate', 'Apoptosis Inducer', 'Anticancer', 'Heme Synthesis Inducer', 'Proteasome Inhibitor', 'Photodynamic', 'Antibiotic', 'GABA(A) Antagonist', 'Cytotoxic', 'ROS Inducer', 'Bactericidal', 'Drug Delivery', 'BBB Shuttle', 'PDT', 'Antineoplas... |
138 | C(CCN)CC(=O)O | [10780899, 33229545, 1619617, 14667225, 11836247, 32459468, 31786250, 31026495, 31292265, 33910017, 35787375, 18528996, 26962873, 31276567, 20427476, 21353350] | ['GABA-A Receptor Ligand', 'N8-AcSpd Deacetylase Inhibitor', 'GABA(A) Antagonist', 'GABA Uptake Inhibitor'] |
144 | C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N | [24687154, 33229545, 31515284, 35514163, 7097726, 31498718] | ['Antihypertensive'] |
174 | C(CO)O | [17499885, 894678, 31786250, 16604538, 19056282, 20938917, 35787375, 20843939, 20035615, 20427476, 20553011] | ['Cytotoxic'] |
176 | CC(=O)O | [21220428, 3882967, 10072676, 22194678, 24249037, 14722361, 12684041, 21903399, 20925380, 10579833, 12724351, 20014752, 14610227, 31786250, 12496283, 20005104, 20715837, 19646864, 6094812, 894678, 23136941, 15857133, 28745893, 10425108, 19465932, 18570365, 19837596, 12711604, 3599019, 10579682] | ['FFA2 Agonist', 'Nematicidal', 'Organic Anion Transporter', 'Leptin Stimulator', 'Leukocyte Activator', 'DNA Polymerase Inhibitor', 'Anti-Inflammatory', 'Cytostatic', 'Intestinal Absorption', 'pH-Sensitive', 'GPR41 Agonist', 'Herbicidal', 'Protease Inhibitor', 'Zinc-Binding Group', 'Radioimmunotherapy', 'Toxic', 'Life... |
177 | CC=O | [31786250, 17970723, 14969531, 19056282, 592323, 28197313] | ['TRPA1 Activator', 'Nociceptor', 'Antibiotic', 'Antineoplastic', 'Myeloperoxidase Inhibitor'] |
178 | CC(=O)N | [20014752, 31026495, 31786250, 8691461, 35514163, 894678, 33910017, 10866370, 31292265, 31276567, 20427476, 17417631, 24687154, 33229545, 11836247, 32459468, 35787375, 22739091, 26962873] | ['Immune Stimulant'] |
180 | CC(=O)C | [8941388, 17544548, 3882967, 12672239, 894678, 29331487, 31515284, 29716780, 15780639, 31498718, 21244021, 15857133, 3599019, 19056282, 12036355, 2033592, 21817045, 18558667] | ['Antimicrobial', 'Photosensitizer', 'Antiviral', 'NO Production Inhibitor', 'Antifungal', 'Antibiotic'] |
187 | CC(=O)OCC[N+](C)(C)C | [31223452, 11741475, 23256554, 12235229, 20684563, 4032427, 31786250, 24901260, 30827105, 35576655, 7798960, 22468936, 22395605, 1560440, 18059262, 22959526, 33229545, 20701394, 1895293, 16837465, 14722259, 24900227, 1082511, 33120080, 26087938, 11160873, 11141087, 29671588, 18640043, 22677319, 15050620, 18616237, 1603... | ['Muscarinic Agonist', 'Alpha7-nAChR Agonist', 'Nicotinic Receptor Agonist', 'Alpha4Beta2-nAChR Agonist', 'Alpha7 nAChR Antagonist', 'Cognition-Enhancer', 'M1 Muscarinic Receptor Ligand', 'Alpha7 Nicotinic Acetylcholine Receptor Ligand', "Alzheimer's", 'Neuronal Nicotinic Receptor Ligand', 'Muscarinic M1 Agonist', 'Hyp... |
190 | C1=NC2=NC=NC(=C2N1)N | [30006169, 34184879, 9871546, 17855394, 24283924, 21722674, 21189019, 21817045, 16206825, 29435139, 20014752, 28933546, 21699136, 23084893, 31786250, 17986339, 20035615, 15326180, 20004571, 31515284, 19678707, 19731917, 23571415, 19610616, 33910017, 10866370, 20938917, 15689155, 31498718, 9046330, 20642456, 26479318, 3... | ['Xanthine Oxidase Inhibitor', 'Kinase Inhibitor', 'Anticancer', 'Nucleobase Transporter Inhibitor', 'Antifungal', 'Purine Transporter Inhibitor', 'Parkinson Disease', 'LRRK2 Kinase Inhibitor', 'Trypanosome Adenosine Transporter Ligand', 'Ribosome Inactivating Protein', 'Trypanocidal', 'Histidine Kinase Inhibitor', 'Ri... |
191 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N | [7707320, 27693059, 16604538, 20938917, 35787375, 27732613, 20035615, 20427476] | ['Adenosine Receptor Agonist', 'Adenosine Receptor Antagonist', 'Allosteric Modulator', 'Protein Kinase Inhibitor'] |
196 | C(CCC(=O)O)CC(=O)O | [33229545, 31515284, 21817045, 17553798, 32459468, 31786250, 33910017, 35787375, 29435139, 31498718, 31481464, 10464017] | ['Organic Anion Transporter', 'Substrate Selectivity', 'Anti-Herpes'] |
199 | C(CCN=C(N)N)CN | [19101144, 19591488, 12538837, 7636868, 31026495, 31786250, 31292265, 33910017, 31276567, 20427476, 33229545, 11836247, 12723959, 32459468, 18788725, 35787375, 21159515, 26962873, 10576697] | ['Alpha 1-Adrenoceptor Ligand', 'Imidazoline Ligand', 'Polyamine Oxidase Inhibitor', 'Deoxyhypusine Synthase Inhibitor', 'Growth Arrest', 'Antihypertensive', 'Hypotensive'] |
204 | C1(C(=O)NC(=O)N1)NC(=O)N | [21722674, 29435139, 21353549, 20014752, 31786250, 35514163, 20035615, 20004571, 31515284, 23571415, 33910017, 20938917, 31498718, 20427476, 26479318, 24687154, 33229545, 20850304, 32459468, 16604538, 29932657, 35787375, 26962873, 31481464] | ['NGF Inducer', 'CTPS Inhibitor', 'Anti-Inflammatory', 'NO Production Inhibitor'] |
205 | CC(C(C(=O)O)N)O | [6413692, 21817045] | ['Amino Acid Transport Inhibitor'] |
219 | CC(=O)C(C(=O)O)N | [15026039] | ['Vitamin B6 Biosynthesis'] |
222 | N | [22324546, 21840216, 10447950, 671451] | ['Thyroid Hormone Receptor Inhibitor', 'CTP Synthase Inhibitor', 'Nicotinic Ligand', 'Cardiovascular'] |
227 | C1=CC=C(C(=C1)C(=O)O)N | [33229545, 24712732, 17988865, 31515284, 21817045, 31786250, 32459468, 31481464, 33910017, 3599019, 1527790, 28341401, 35787375, 29435139, 31498718, 31498627, 19520580] | ['Mycobacterium tuberculosis', 'Tryptophan Biosynthesis', 'Anthranilate Phosphoribosyltransferase', 'GABA-AT Inhibitor', 'Molecular Chaperone', 'Amphotericin B Potentiator', 'Histone Deacetylase Inhibitor'] |
229 | C1C(C(C(C(O1)O)O)O)O | [16604538, 27647371, 20938917, 35787375, 20035615, 20427476] | ['Melanogenesis Inhibitor'] |
237 | CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC | [28586716, 32049522, 8289202, 27992217, 8984162, 31128447, 14971904, 31786250, 18556207, 18027916, 22096101, 9599232, 29232580, 31549836, 9240356, 36208544, 24354316, 15686903, 17911242, 33229545, 20853847, 17064077, 7629818, 15646539, 11551771, 22257890, 12061889, 33775096, 32366720, 19842664, 33486051, 34695777, 2490... | ['Antimalarial', 'Anti-Inflammatory', 'Trypanothione Reductase Inhibitor', 'Cytotoxic', 'Antiprion', 'Antiparasitic', 'Anti-Trypanosomal', 'Phospholipase A2 Inhibitor', 'Leishmanicidal', 'Prion Inhibitor', 'BCL-2 Inhibitor', 'Apoptosis Inducer', 'Anticancer', 'Wnt Inhibitor', 'DNA Alkylating', 'Anti-Dengue', 'MDR-Modul... |
239 | C(CN)C(=O)O | [1310117, 33229545, 11714598, 16220989, 23886812, 25147609, 31786250, 23396314, 23770450, 33910017, 12729634, 21955456, 31901745, 24249037, 21641210, 11827462, 15037633, 21353350] | ['GABA Uptake Inhibitor', 'Glycine Agonist', 'Hairpin Ribozyme Cleavage Enhancer', 'Antisense Therapeutic', 'Cellular Delivery', 'GAT Inhibitor', 'GAT-3 Inhibitor', 'BGT-1 Inhibitor', 'Protease Sensor', 'Prodrug', 'hPAT1 Substrate', 'Analgesic', 'Anti-Tuberculosis', 'Pantothenate Synthetase Inhibitor', 'Amino Acid Tran... |
240 | C1=CC=C(C=C1)C=O | [17602496, 28043798, 14741268, 15658857, 21476569, 22873824, 592322, 23379671, 26986086, 30777661, 28197313, 17512740, 22357114, 6887207, 894678, 31515284, 15857133, 10866370, 30594028, 31097402, 35450365, 31498718, 22137340, 19056282, 18605734, 35787375, 592323, 24499135, 18559270, 17258462, 29254897] | ['Tyrosinase Inhibitor', 'Antineoplastic', 'Nematicidal', 'Anti-Inflammatory', 'Botulinum Neurotoxin Inhibitor', 'CYP2A6 Inhibitor', 'Metallo-Oxidase Inhibition', 'Oxidative Stress', 'Indoleamine 2,3-Dioxygenase Inhibitor', 'V-ATPase Inhibitor', 'Snake Venom PLA2 Inhibitor', 'Anti-Hemorrhagic', 'Anti-Lethal', 'Myeloper... |
241 | C1=CC=CC=C1 | [11264582, 915902, 24890655, 1271417, 8941388, 2033592, 23473072, 894678, 10866370, 15857133, 2993621, 29100802, 28177632, 17981158, 17544548, 17629592, 6167716, 9514755, 1731252, 8646536, 15916423, 19056282, 1271397] | ['HIV Integrase Inhibitor', 'Antimicrobial', 'Anticancer', 'Beta-Adrenergic Receptor Ligand', 'Solubility Improver', '3C Protease Inhibitor', 'SARS-CoV Inhibitor'] |
243 | C1=CC=C(C=C1)C(=O)O | [16180806, 17827020, 13215, 18505250, 12083872, 20307087, 27507110, 24268551, 11805110, 24249037, 915902, 23631755, 19438227, 21476569, 1560438, 23009660, 21780738, 17300161, 33711444, 27700070, 12724351, 19477651, 31786250, 23391306, 17149871, 1527790, 20715837, 10836148, 36228522, 12358729, 9406595, 20035615, 3278710... | ['Tyrosinase Inhibitor', 'Cytotoxic', 'Antifungal', 'Antioxidant', 'Nematicidal', 'Organic Anion Transporter', 'Antipsychotic', 'Anti-Tuberculosis', 'Nitroreductase Inhibitor', 'NMDAR Modulator', 'D-Amino Acid Oxidase Inhibitor', 'DAAO Inhibitor', 'Metallo-Oxidase Inhibition', 'Oxidative Stress', 'Renal Drug Carrier', ... |
244 | C1=CC=C(C=C1)CO | [16719518, 17827020, 32247113, 21817045, 11754587, 2033592, 10836148, 894678, 31515284, 15857133, 30878192, 19223628, 27908763, 2993621, 31498718, 20020916, 12459019, 19056282, 18605734, 1271397, 12926880] | ['Antifungal', 'General Anesthetic', 'GABA-A Receptor Ligand', 'ATPase Inhibitor', 'TSST-1 Inhibitor', 'Fatty Acid Synthesis Inhibitor', 'Lipophilicity Estimation', 'Beta-Adrenergic Receptor Ligand', 'Aryl Sulfotransferase Substrate', 'Nematicidal', 'Fungitoxicity'] |
247 | C[N+](C)(C)CC(=O)[O-] | [22194678, 21965623, 20014752, 27397500, 9357523, 21366542, 31786250, 21624500, 20454456, 26948801, 24799086, 31515284, 31292265, 33910017, 21664363, 31498718, 10454528, 11010964, 21524914, 20020916, 22961681, 9990455, 35787375, 21955456, 26962873] | ['BSEP Inhibitor', 'Carnitine Transporter', 'Cholestatic DILI', 'Antimalarial', 'Compatible Solute Binding', 'Mitochondrial Inhibitor', 'DILI', 'Organic Cation Transporter', 'Alpha-Glucosidase Activator', 'Osmoprotectant', 'Prodrug', 'hPAT1 Substrate'] |
248 | C[N+](C)(C)CC(=O)O | [33229545, 14612446, 31515284, 15308642, 11836247, 32459468, 31786250, 33910017, 35787375, 26962873, 29435139, 31498718, 20427476, 16445940, 31481464] | ['Compatible Solute Binding', 'Protein Stabilizer', 'Compatible Solute-Binding Protein'] |
249 | C[N+](C)(C)CC=O | [33229545, 11836247, 31026495, 31786250, 32459468, 31292265, 33910017, 34095847, 35787375, 26962873, 31276567, 33062182, 20427476] | ['Choline Metabolism Inhibitor', 'CutC Inhibitor', 'Choline TMA-Lyase Inhibitor'] |
254 | C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O | [9857017] | ['Dioxygenase Inhibitor'] |
255 | C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-] | [33965840, 30104121, 26425784, 28578994, 28986116, 29353723, 16604538, 20938917, 26900660, 35787375, 31640885, 20035615, 32058719, 33831780, 27769035] | ['Carboxylesterase Inhibitor', 'Butylcholinesterase Inhibitor', 'Antioxidant', 'Acetylcholinesterase Inhibitor', 'Adipogenesis/Lipogenesis Inhibitor', 'CES2 Inhibitor', "Alzheimer's Disease", 'BChE Inhibitor', 'Antimicrobial', 'hCE1 Inhibitor', 'Carboxylesterase 2 Inhibitor', 'Radical Scavenger', 'DLODP Inhibitor'] |
259 | [Br-] | [27283786, 22299578, 19128966, 10766826] | ['Carbonic Anhydrase Inhibitor', 'H. pylori', 'Carbonic Anhydrase XV Inhibitor'] |
260 | Br | [26853167, 27283786, 23078755, 15454240, 25998503, 15501038, 21208801, 26525863, 15357993, 16621537] | ['Carbonic Anhydrase Inhibitor', 'Carbonic Anhydrase', 'Carbonic Anhydrase IV Inhibitor'] |
261 | CCCC=O | [10995371] | ['Insecticidal'] |
262 | CC(C(C)O)O | [31786250, 23234607, 894678] | ['2OG Oxygenase Inhibitor'] |
263 | CCCCO | [31894985, 12672239, 894678, 31515284, 31006524, 15857133, 4032433, 3599019, 19056282, 12926880, 2033592, 21817045, 31498718] | ['Lipophilicity Modulator', 'Alcohol Dehydrogenase', 'Acetylcholinesterase Inhibitor', 'Fungitoxicity'] |
264 | CCCC(=O)O | [21220428, 20498372, 1542095, 18942826, 12668014, 2553872, 10560743, 14722361, 12684041, 20925380, 28601526, 35148101, 18571290, 19053749, 12496283, 19072686, 19007111, 14717710, 20715837, 21874153, 10836148, 894678, 23136941, 15857133, 34726055, 28745893, 19465932, 23149273, 19520580, 23121218, 17553798, 12711604, 359... | ['Anticancer', 'Erythroid Differentiation Inducer', 'Nematicidal', 'Antiproliferative', 'HDACs Inhibitor', 'Immune Modulator', 'FFA2 Agonist', 'Epigenetic Modifier', 'Histone Demethylase Inhibitor', 'L-xylulose Reductase Inhibitor', 'Skin-Tumor Promoter Inhibitor', 'EBV Inhibitor', 'Leptin Stimulator', 'Leukocyte Activ... |
268 | CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C | [11561073] | ['Orexigenic'] |
273 | C(CCN)CCN | [9357523, 31786250, 19648006, 20590092] | ['Antimalarial', 'Anti-Tuberculosis', 'Carbonic Anhydrase Inhibitor'] |
278 | C(=O)(N)OP(=O)(O)O | [15745821] | ['Carbonic Anhydrase Inhibitor'] |
279 | C(C(C(=O)O)NC(=O)N)C(=O)O | [1967653, 26144883] | ['DHO Inhibitor'] |
280 | C(=O)=O | [21251841] | ['Carbonic Anhydrase Inhibitor', 'Antibiotic'] |
284 | C(=O)O | [19278021, 24249037, 3882967, 19465932] | ['Neurotoxicity', 'Mitochondrial Impacts', 'Toxic'] |
286 | C(C(=O)O)ON | [33229545, 20185316, 23488457, 11836247, 31026495, 31786250, 32459468, 31292265, 33910017, 30108705, 35787375, 2985785, 26962873, 31276567, 20427476, 30108905] | ['CBS Inhibitor', 'CSE Inhibitor', 'Anticancer', 'H2S Biosynthesis Inhibitor', 'Anticonvulsive', 'GABA Uptake Inhibitor', 'Antitumor'] |
288 | C[N+](C)(C)CC(CC(=O)[O-])O | [20014752, 21422191, 12906759, 18457386, 12644265, 11406104, 12535646, 22961681, 22541068, 22194678, 10215651, 10525100, 12684216, 10454528, 11010964, 3084787, 12089149] | ['Carnitine Transporter', 'Organic Cation Transporter', 'Thrombopoietin Receptor Agonist', 'Hepatic Uptake Inhibitor', 'OATP1B1 Substrate', 'Carnitine Transporter Inhibitor', 'Mitochondrial Translocase Substrate', 'Myocardial Ischemia'] |
289 | C1=CC=C(C(=C1)O)O | [25025339, 28400230, 17827020, 22300888, 8377015, 34256119, 21999604, 21189019, 22245047, 28343756, 30850166, 24842241, 19734910, 31786250, 31026495, 23379671, 26986086, 28041801, 35514163, 19084293, 12147760, 26073005, 36105338, 20185318, 16279782, 20035615, 33831780, 11412967, 3011801, 1246044, 28129991, 33479657, 18... | ['Carbonic Anhydrase Inhibitor', 'Antimicrobial', 'Urease Inhibitor', 'Antioxidant', 'p53/MDM2 Inhibitor', 'Mosquito Larvicide', '15-Lipoxygenase Inhibitor', 'Biofilm Inhibitor', 'Anti-Dandruff', 'DNA Oxidation Inhibitor', 'V-ATPase Inhibitor', 'Nematicidal', 'Snake Venom PLA2 Inhibitor', 'Anti-Hemorrhagic', 'Anti-Leth... |
297 | C | [3882967, 8941388, 12565942, 1732524] | ['Myocardial Imaging Agent'] |
299 | C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl | [19272677, 16134935, 18834112, 16604538, 8917702, 20938917, 35787375, 14761204, 20035615, 20427476] | ['Hepatocarcinogenic', 'P-glycoprotein Inhibitor', 'Estrogen Receptor Ligand'] |
300 | C(C(=O)O)Cl | [3599019, 18406150, 15857133] | ['Mutagen'] |
305 | C[N+](C)(C)CCO | [9187257, 18793853, 10082798, 11060354, 31271958, 3950917, 10215651, 11160873, 11758759, 9260930, 9435905, 10385678, 6737417, 11463829, 18779321, 9195965, 11553644, 20462759, 11502595, 21366542, 9655880, 21658392, 16033252, 15149650, 10570053, 9618255, 10889205, 12954069, 10454528, 11010964, 20427476, 12089365, 1217603... | ['Organic Cation Transporter', 'Organic Cation Transporter 2 Inhibitor', 'Carnitine Transporter', 'Choline Transporter', 'BBB Choline Transporter Ligand', 'Agonist', 'Alpha7 Nicotinic Acetylcholine Receptor Ligand', 'Cholinotoxin', 'Non-Neuronal Monoamine Transporter Substrate', 'Choline Acetyltransferase Substrate', '... |
311 | C(C(=O)O)C(CC(=O)O)(C(=O)O)O | [12692122, 21722674, 16891422, 1479587, 28415050, 12724351, 20014752, 23589369, 28520428, 16480265, 16819818, 18515103, 20035615, 30737136, 6094812, 31515284, 24778178, 20938917, 28590734, 19467869, 31498718, 26447940, 19520580, 19837596, 33369426, 25390935, 20850304, 23234607, 16604538, 23547775, 27529560, 35787375, 1... | ['Antioxidant', 'Mechanosensitive Channel', 'Sour Taste Receptor', 'ATP Citrate Lyase Inhibitor', 'Intestinal Absorption', 'Organic Anion Transporter', 'Antimicrobial', 'DHQase Inhibitor', 'N5-CAIR Mutase', 'Beta-Lactamase Inhibitor', 'Collagen Prolyl 4-Hydroxylase Inhibitor', 'HIF PHD Inhibitor', 'RNA Demethylase', 'm... |
312 | [Cl-] | [27283786, 19128966, 22299578] | ['Carbonic Anhydrase Inhibitor', 'Carbonic Anhydrase XV Inhibitor', 'H. pylori'] |
313 | Cl | [26853167, 23078755, 27283786, 15454240, 25998503, 21208801, 15501038, 15357993, 26525863, 16621537] | ['Carbonic Anhydrase Inhibitor', 'Carbonic Anhydrase', 'Carbonic Anhydrase IV Inhibitor'] |
323 | C1=CC=C2C(=C1)C=CC(=O)O2 | [22077347, 24040835, 21817045, 15658857, 29435139, 31404864, 27189886, 20580555, 31786250, 19716307, 17418579, 23069682, 22000208, 22901895, 9857096, 21391659, 33229545, 15646539, 22541068, 17827020, 32904099, 19734051, 19150597, 20973485, 10891117, 14741253, 20493693, 16019946, 10821711, 15920768, 20035615, 18793855, ... | ['Carbonic Anhydrase Inhibitor', 'Antioxidant', 'Cytotoxic', 'Acetylcholinesterase Inhibitor', 'Anti-Inflammatory', 'Anticancer', 'CA XII Inhibitor', 'CA IX Inhibitor', 'Superoxide Scavenger', 'Lipoperoxidation Inhibitor', 'gGAPDH Inhibitor', 'Antitumor', 'CYP2A6 Inhibitor', 'Antibiotic', 'FtsZ Inhibitor', 'Leukemia Di... |
325 | CC(C)C1=CC=C(C=C1)CO | [20850304, 21722674, 25686593] | ['Anticandidal'] |
326 | CC(C)C1=CC=C(C=C1)C=O | [19850474, 31786250, 14741268, 17258462, 15008513] | ['Tyrosinase Inhibitor', 'FAAH Inhibitor', 'Phenoloxidase Inhibitor'] |
328 | C1=CC(=CC=C1C(C(=O)O)O)O | [22873824] | ['Indoleamine 2,3-Dioxygenase Inhibitor'] |
332 | COC1=C(C=CC(=C1)C=C)O | [12381108, 33129991] | ['Seed Germination Inhibitor', 'TRPA1 Activator'] |
335 | CC1=CC=CC=C1O | [6802973, 24090423, 31786250, 17418579, 15857133, 18412324, 20938917, 16604538, 30568753, 35787375, 818381, 2033592, 16279782, 20035615, 20427476, 17300161] | ['Spore Germination Inhibitor', 'Tuberculosis', 'Chorismate Synthase Inhibitor', 'Permeability', 'Estrogen Receptor Ligand', 'Glioblastoma Inhibitor', 'Skin Permeation'] |
338 | C1=CC=C(C(=C1)C(=O)O)O | [10649970, 20005707, 12477346, 21149540, 30470598, 28415050, 9650585, 20926620, 309948, 11728183, 11099697, 10836148, 17418579, 30562026, 19504536, 18579385, 23136941, 15857133, 28341401, 15801837, 19442419, 19223628, 19520580, 12065749, 22047800, 23416190, 17553798, 11306713, 23489623, 21669522, 22211528, 29268019, 68... | ['Anti-Inflammatory', 'Organic Anion Transporter', 'Antioxidant', 'Carbonic Anhydrase Inhibitor', 'HSA-Binding', 'COX2 Inhibitor', 'Antineuroinflammatory', 'Analgesic', 'OAT1 Inhibitor', 'Antibiotic', 'Quorum Sensing Inhibitor', 'NO-Donor', 'Antiplatelet Aggregation Inhibitor', 'Vasodilator', 'PTP1b Inhibitor', 'NF-kap... |
340 | CC1=C(C(=CC=C1)O)O | [20850304, 28041801, 33129991, 20565070, 21722674] | ['Anticancer', 'TRPA1 Activator', 'Antioxidant'] |
341 | C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O | [1705574, 9083483, 15006380, 23394144] | ['HIV Integrase Inhibitor', 'Reverse Transcriptase Inhibitor', 'DNA Polymerase Inhibitor', 'Anti-Angiogenic', 'CMG2 Inhibitor'] |
342 | CC1=CC(=CC=C1)O | [6802973, 3882967, 894678, 1738151, 9677265, 15857133, 19056282, 818381, 2033592, 16279782, 8254344, 25084548] | ['Spore Germination Inhibitor', 'Acetylcholinesterase Inhibitor', 'PI-PLCgamma1 Inhibitor', 'Cytostatic', 'Antifungal', 'Anti-Bacterial', 'Anti-Leishmanial'] |
343 | C1(C(C(C2C(C1O)OP(=O)(O2)O)O)O)O | [8893831] | ['Phospholipase C Inhibitor'] |
346 | C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O | [21722674, 18666000, 20850304] | ['Skin Whitening', 'Tyrosinase Inhibitor', 'Melanogenesis Inhibitor'] |
355 | C1=CC(=CC=C1C(=O)C(=O)O)O | [21504156, 7265127, 12190316, 26719209] | ['CPT Modulator', 'Carbohydrate Oxidation', 'Protein Tyrosine Phosphatase Inhibitor', "Alzheimer's Disease", 'Amyloid-Beta Aggregation Inhibitor'] |
356 | CCCCCCCC | [20055406, 17629592, 12565942, 18603335, 29100802] | ['Nematicidal', 'Convulsant', 'Solubility Improver'] |
359 | C1=C(C=C(C=C1O)O)O | [19201199, 16252923, 11277741, 18423943, 21817045, 23647823, 20462757, 23352755] | ['Anti-Inflammatory', 'Antioxidant', 'COX1⧹2 Inhibitor', 'Antiproliferative', 'Phospholipase A2 Inhibitor', 'SARS-CoV 3CL Protease Inhibitor', 'BACE-1 Inhibitor', 'Anti-AD', 'Tyrosinase Inactivator'] |
364 | C(C(C(=O)O)N)N | [31901745, 19261478] | ['GABA Uptake Inhibitor', 'Analgesic', 'MG Scavenger', 'AGE Inhibitor'] |
366 | CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C | [24687154, 17182154, 19181531, 31786250, 19062296, 16604538, 35514163, 20938917, 24681028, 35787375, 19932971, 20035615, 20427476, 3086557] | ['Acetyltransferase Inhibitor', 'NO Synthase Activator', 'Carboxylesterase Inhibitor', 'Antiasthmatic', 'Aldose Reductase Inhibitor'] |
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