ChEMBL ligand: CHEMBL1324 (RO 40-7592, RO-40-7592, RO-407592, Tasmar, Tolcapona, Tolcapone)
ABCB11/Bile salt export pump in Rat [ChEMBL: CHEMBL2073674] [GtoPdb: 778] [UniProtKB: O70127] There should be some charts here, you may need to enable JavaScript!
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] There should be some charts here, you may need to enable JavaScript!
Dengue virus type 2 NS3 protein in Dengue virus type 2 (strain Thailand/16681/1984) (DENV-2) [ChEMBL: CHEMBL5980] [UniProtKB: P29990] There should be some charts here, you may need to enable JavaScript!
Genome polyprotein in West Nile virus [ChEMBL: CHEMBL5419] [UniProtKB: P06935] There should be some charts here, you may need to enable JavaScript!
GPR35/G-protein coupled receptor 35 in Human [ChEMBL: CHEMBL1293267] [GtoPdb: 102] [UniProtKB: Q9HC97] There should be some charts here, you may need to enable JavaScript!
Krueppel-like factor 10 in Human [ChEMBL: CHEMBL3407312] [UniProtKB: Q13118] There should be some charts here, you may need to enable JavaScript!
transthyretin/Transthyretin in Human [ChEMBL: CHEMBL3194] [GtoPdb: 2851] [UniProtKB: P02766] There should be some charts here, you may need to enable JavaScript!

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 rat liver homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins	B	7.28	pIC50	53	nM	IC50	Eur J Med Chem (2022) 243: 114740-114740 [PMID:36116233]
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 MB-COMT in rat liver homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins	B	7.77	pIC50	17	nM	IC50	Eur J Med Chem (2022) 243: 114740-114740 [PMID:36116233]
ChEMBL	Inhibition of MB-COMT in rat brain homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins	B	8.52	pIC50	3	nM	IC50	Eur J Med Chem (2022) 243: 114740-114740 [PMID:36116233]
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 Dengue Virus 1 recombinant NS2B-NS3 protease expressed in Escherichia coli using Bz-Nle-Arg-Arg-AMC as substrate incubated for 30 mins	B	6.19	pIC50	640	nM	IC50	Bioorg Med Chem (2021) 49: 116415-116415 [PMID:34601454]
ChEMBL	Inhibition of Dengue Virus 2 recombinant NS2B-NS3 protease expressed in Escherichia coli using Bz-Nle-Arg-Arg-AMC as substrate incubated for 30 mins	B	6.19	pIC50	640	nM	IC50	Bioorg Med Chem (2021) 49: 116415-116415 [PMID:34601454]
ChEMBL	Inhibition of Dengue Virus 3 recombinant NS2B-NS3 protease expressed in Escherichia coli using Bz-Nle-Arg-Arg-AMC as substrate incubated for 30 mins	B	6.19	pIC50	640	nM	IC50	Bioorg Med Chem (2021) 49: 116415-116415 [PMID:34601454]
ChEMBL	Inhibition of Dengue Virus 4 recombinant NS2B-NS3 protease expressed in Escherichia coli using Bz-Nle-Arg-Arg-AMC as substrate incubated for 30 mins	B	6.19	pIC50	640	nM	IC50	Bioorg Med Chem (2021) 49: 116415-116415 [PMID:34601454]
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]
Genome polyprotein in West Nile virus (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5419] [UniProtKB: P06935]
ChEMBL	Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli using Bz-Nle-Lys-Arg-Arg-AMC as substrate assessed as proteolytic activity by monochrometer-based spectrofluorometeric analysis	B	6.15	pIC50	700	nM	IC50	RSC Med Chem (2021) 12: 1262-1272 [PMID:34458734]
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 (2017)
transthyretin/Transthyretin in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3194] [GtoPdb: 2851] [UniProtKB: P02766]
ChEMBL	Binding affinity to TTR V30M 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) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by ITC analysis	B	6.36	pKd	440	nM	Kd	Eur J Med Chem (2023) 261: 115837-115837 [PMID:37837673]
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 TTR V122I mutant (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by ITC analysis	B	7.3	pKd	50	nM	Kd	Eur J Med Chem (2023) 261: 115837-115837 [PMID:37837673]
ChEMBL	Binding affinity to wild-type TTR (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by ITC analysis	B	7.32	pKd	48	nM	Kd	Eur J Med Chem (2023) 261: 115837-115837 [PMID:37837673]
ChEMBL	Binding affinity to wild type TTR (unknown origin) assessed as dissociation constant by ITC assay	B	7.47	pKd	34	nM	Kd	J Med Chem (2022) 65: 14673-14691 [PMID:36306808]
ChEMBL	Binding affinity to wild type TTR (unknown origin) assessed as gibbs free energy change by ITC analysis	B	7.47	pKd	34	nM	Kd	J Med Chem (2022) 65: 14673-14691 [PMID:36306808]
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 V30M 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 34:

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]