tolcapone [Ligand Id: 6646] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL1324 (RO 40-7592, RO-407592, RO-40-7592, Tasmar, Tolcapone)
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  • Catechol-O-methyltransferase/Catechol O-methyltransferase in Human [ChEMBL: CHEMBL2023] [GtoPdb: 2472] [UniProtKB: P21964]
  • Catechol-O-methyltransferase/Catechol O-methyltransferase in Rat [ChEMBL: CHEMBL2372] [GtoPdb: 2472] [UniProtKB: P22734]
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  • Dengue virus type 2 NS3 protein in Dengue virus type 2 (strain Thailand/16681/1984) (DENV-2) [ChEMBL: CHEMBL5980] [UniProtKB: P29990]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
ABCB11/Bile salt export pump in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2073674] [GtoPdb: 778] [UniProtKB: O70127]
ChEMBL Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake B 4.33 pIC50 47200 nM IC50 Drug Metab. Dispos. (2012) 40: 130-138 [PMID:21965623]
Catechol-O-methyltransferase/Catechol O-methyltransferase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2023] [GtoPdb: 2472] [UniProtKB: P21964]
GtoPdb membrane-bound enzyme - 9.54 pKi 0.29 nM Ki Biochemistry (1995) 34: 4202-10 [PMID:7703232]
GtoPdb soluble enzyme - 9.57 pKi 0.27 nM Ki Biochemistry (1995) 34: 4202-10 [PMID:7703232]
ChEMBL Inhibition of human recombinant His-tagged soluble COMT expressed in Escherichia coli BL21 using aesculetin as substrate after 60 mins by microplate assay in presence of SAM B 6.9 pIC50 127 nM IC50 J. Med. Chem. (2016) 59: 4664-4675 [PMID:27074629]
ChEMBL Inhibition of c-terminal hexa-His tagged human MB-COMT (unknown origin) B 9 pIC50 <1 nM IC50 J Med Chem (2018) 61: 9647-9665 [PMID:30272964]
ChEMBL Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay B 9 pIC50 <1 nM IC50 ACS Med Chem Lett (2019) 10: 1573-1578 [PMID:32038769]
Catechol-O-methyltransferase/Catechol O-methyltransferase in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2372] [GtoPdb: 2472] [UniProtKB: P22734]
ChEMBL Inhibitory activity against COMT in rat brain B 5.66 pIC50 2200 nM IC50 J. Med. Chem. (2005) 48: 8070-8078 [PMID:16335931]
ChEMBL Inhibitory activity against COMT in rat liver B 6.03 pIC50 930 nM IC50 J. Med. Chem. (2005) 48: 8070-8078 [PMID:16335931]
ChEMBL Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 5 mins by chromatographic analysis B 7.51 pIC50 30.59 nM IC50 J Med Chem (2016) 59: 7584-7597 [PMID:27463695]
ChEMBL Inhibition of rat COMT B 8.66 pIC50 2.2 nM IC50 Bioorg. Med. Chem. (2016) 24: 1419-1430 [PMID:26935940]
ChEMBL Inhibition of Catechol O-methyltransferase activity in rat brain B 8.66 pIC50 2.2 nM IC50 J. Med. Chem. (2002) 45: 685-695 [PMID:11806720]
ChEMBL Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis B 9.04 pIC50 0.91 nM IC50 J Med Chem (2016) 59: 7584-7597 [PMID:27463695]
ChEMBL Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis B 9.04 pIC50 0.91 nM IC50 J Med Chem (2016) 59: 7584-7597 [PMID:27463695]
Dengue virus type 2 NS3 protein in Dengue virus type 2 (strain Thailand/16681/1984) (DENV-2) (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5980] [UniProtKB: P29990]
ChEMBL Inhibition of DENV2 NS2B-NS3 serine protease expressed using Benzoyl-Nle-Lys-Arg-Arg-AMC as substrate measured preincubated for 3 mins followed by substrate addition by fluorescence assay B 6.19 pIC50 640 nM IC50 Eur J Med Chem (2019) 176: 431-455 [PMID:31128447]
ChEMBL Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay B 5.15 pEC50 7100 nM EC50 J Med Chem (2021) 64: 4567-4587 [PMID:33851839]
GPR35/G-protein coupled receptor 35 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1293267] [GtoPdb: 102] [UniProtKB: Q9HC97]
ChEMBL Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay B 4.31 pEC50 49200 nM EC50 MedChemComm (2012) 3: 1270-1274
ChEMBL Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis B 5.13 pEC50 7440 nM EC50 MedChemComm (2012) 3: 1270-1274
Krueppel-like factor 10 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3407312] [UniProtKB: Q13118]
ChEMBL Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter driven TK-luciferase reporter gene assay B 4.3 pIC50 50000 nM IC50 J. Med. Chem. (2015) 58: 1466-1478 [PMID:25581017]
ChEMBL Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in KLF10-mediated transcriptional activity incubated for 24 hrs by luciferase reporter assay B 4.3 pIC50 50000 nM IC50 US-20170121318-A1. Use of small molecule inhibitors to klf10 for modulation of t regulatory cells and cancer immunotherapy (null)
transthyretin/Transthyretin in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3194] [GtoPdb: 2851] [UniProtKB: P02766]
ChEMBL Binding affinity to TTR V3OM mutant (unknown origin) expressed in Escherichia coli incubated for 60 mins by tryptophan intrinsic fluorescence method B 6.01 pKd 980 nM Kd J Med Chem (2021) 64: 14344-14357 [PMID:34547896]
ChEMBL Binding affinity to TTR V30M mutant (unknown origin) by isothermal titration calorimetry B 7.02 pKd 95 nM Kd J Med Chem (2021) 64: 14344-14357 [PMID:34547896]
ChEMBL Binding affinity to transthyretin V122I mutant (unknown origin) by ITC method B 7.25 pKd 56 nM Kd J Med Chem (2018) 61: 7862-7876 [PMID:30133284]
ChEMBL Binding affinity to transthyretin (unknown origin) by ITC method B 7.69 pKd 20.6 nM Kd J Med Chem (2018) 61: 7862-7876 [PMID:30133284]
ChEMBL Stabilization of wild type TTR (unknown origin) expressed in Escherichia coli assessed as reduction in methanol-induced aggregation incubated for 60 min by absorbance method B 4.52 pIC50 30000 nM IC50 J Med Chem (2021) 64: 14344-14357 [PMID:34547896]
ChEMBL Stabilization of TTR V3OM mutant (unknown origin) assessed as acid-mediated protein aggregation inhibition ratio incubated for 1 week by absorbance method B 5.49 pIC50 3200 nM IC50 J Med Chem (2021) 64: 14344-14357 [PMID:34547896]

ChEMBL data shown on this page come from version 31:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, CibriƔn-Uhalte E, Davies M, Dedman N, Karlsson A, MagariƱos MP, Overington JP, Papadatos G, Smit I, Leach AR. (2017) 'The ChEMBL database in 2017.' Nucleic Acids Res., 45(D1). DOI: 10.1093/nar/gkw1074. [PMCID:5210557]