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ChEMBL ligand: CHEMBL23832 (2-(Phenylamino)Benzoic Acid, 2-Phenylamino-Benzoic Acid, Fenamic acid, N-Phenylanthranilic Acid) |
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DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
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Aldo-keto reductase family 1 member C2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5847] [UniProtKB: P52895] | ||||||||
ChEMBL | Inhibition of AKR1C2 by fluorimetric method | B | 6.36 | pIC50 | 440 | nM | IC50 | Bioorg Med Chem Lett (2011) 21: 1464-1468 [PMID:21277203] |
ChEMBL | Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay | B | 6.36 | pIC50 | 440 | nM | IC50 | J Med Chem (2012) 55: 2311-2323 [PMID:22263837] |
ChEMBL | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in E. coli. In each case, a discontinuous radiometric assay may be used to monitor the inhibition of progesterone reduction (20-ketosteroid reduction) catalyzed by AKR1C1, the inhibition of Δ4-AD reduction (17-ketosteroid reduction) catalyzed by AKR1C3, and the inhibition of 5α-DHT reduction (3-ketosteroid reduction) catalyzed by AKR1C2 and AKR1C4 (by measuring the formation of 20α-hydroxyprogesterone, testosterone or 3α-androstanediol by radiochromatography). Secondary screens of the compounds of interest include: (a) a full-screen against all nine human recombinant AKR enzymes to ensure there are no-intended off-target effects (in this context AKR1B10 (retinal reductase; SEQ ID NO:5) has been shown to be potently inhibited by N-phenylanthranilates) (Endo et al., 2010, Biol. Pharm. Bull. 33:886-90); (b) a screen against COX-1 and COX-2 to reaffirm that compounds do not act as NSAIDs; and (c) an expanded screen against other nuclear receptors (especially other steroid hormone receptors). | B | 6.36 | pIC50 | 440 | nM | IC50 | US-9271961-B2. Bifunctional AKR1C3 inhibitors/androgen receptor modulators and methods of use thereof (2016) |
AKR1C3/Aldo-keto-reductase family 1 member C3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4681] [GtoPdb: 1382] [UniProtKB: P42330] | ||||||||
ChEMBL | Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay | B | 5.82 | pIC50 | 1520 | nM | IC50 | J Med Chem (2012) 55: 2311-2323 [PMID:22263837] |
ChEMBL | Inhibition of AKR1C3 by fluorimetric method | B | 5.82 | pIC50 | 1500 | nM | IC50 | Bioorg Med Chem Lett (2011) 21: 1464-1468 [PMID:21277203] |
ChEMBL | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in E. coli. In each case, a discontinuous radiometric assay may be used to monitor the inhibition of progesterone reduction (20-ketosteroid reduction) catalyzed by AKR1C1, the inhibition of Δ4-AD reduction (17-ketosteroid reduction) catalyzed by AKR1C3, and the inhibition of 5α-DHT reduction (3-ketosteroid reduction) catalyzed by AKR1C2 and AKR1C4 (by measuring the formation of 20α-hydroxyprogesterone, testosterone or 3α-androstanediol by radiochromatography). Secondary screens of the compounds of interest include: (a) a full-screen against all nine human recombinant AKR enzymes to ensure there are no-intended off-target effects (in this context AKR1B10 (retinal reductase; SEQ ID NO:5) has been shown to be potently inhibited by N-phenylanthranilates) (Endo et al., 2010, Biol. Pharm. Bull. 33:886-90); (b) a screen against COX-1 and COX-2 to reaffirm that compounds do not act as NSAIDs; and (c) an expanded screen against other nuclear receptors (especially other steroid hormone receptors). | B | 5.82 | pIC50 | 1500 | nM | IC50 | US-9271961-B2. Bifunctional AKR1C3 inhibitors/androgen receptor modulators and methods of use thereof (2016) |
Carbonic anhydrase 2 in Cryptococcus neoformans var. grubii (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1697676] [UniProtKB: Q3I4V7] | ||||||||
ChEMBL | Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique | B | 7.06 | pKi | 87 | nM | Ki | Bioorg Med Chem Lett (2012) 22: 5801-5806 [PMID:22901388] |
carbonic anhydrase 1/Carbonic anhydrase I in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL261] [GtoPdb: 2597] [UniProtKB: P00915] | ||||||||
ChEMBL | Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique | B | 5.92 | pKi | 1200 | nM | Ki | Bioorg Med Chem Lett (2012) 22: 5801-5806 [PMID:22901388] |
carbonic anhydrase 2/Carbonic anhydrase II in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL205] [GtoPdb: 3092] [UniProtKB: P00918] | ||||||||
ChEMBL | Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique | B | 7.42 | pKi | 38 | nM | Ki | Bioorg Med Chem Lett (2012) 22: 5801-5806 [PMID:22901388] |
carbonic anhydrase 9/Carbonic anhydrase IX in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3594] [GtoPdb: 3055] [UniProtKB: Q16790] | ||||||||
ChEMBL | Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique | B | 7.3 | pKi | 50 | nM | Ki | Bioorg Med Chem Lett (2012) 22: 5801-5806 [PMID:22901388] |
carbonic anhydrase 12/Carbonic anhydrase XII in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3242] [GtoPdb: 2747] [UniProtKB: O43570] | ||||||||
ChEMBL | Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique | B | 7.3 | pKi | 50 | nM | Ki | Bioorg Med Chem Lett (2012) 22: 5801-5806 [PMID:22901388] |
fatty acid binding protein 4/Fatty acid binding protein adipocyte in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2083] [GtoPdb: 2534] [UniProtKB: P15090] | ||||||||
ChEMBL | Displacement of 1,8-ANS from recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay | B | 4.3 | pKi | 50690.3 | nM | Ki | J Med Chem (2020) 63: 4090-4106 [PMID:32202425] |
sirtuin 1/NAD-dependent deacetylase sirtuin 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4506] [GtoPdb: 2707] [UniProtKB: Q96EB6] | ||||||||
ChEMBL | Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis | B | 4.17 | pIC50 | 68000 | nM | IC50 | J Med Chem (2012) 55: 5760-5773 [PMID:22642300] |
ChEMBL | Inhibition of SIRT1 (unknown origin) using acetylated lysine as substrate by Fluor de Lys assay | B | 4.17 | pIC50 | 68000 | nM | IC50 | Eur J Med Chem (2016) 119: 45-69 [PMID:27153347] |
sirtuin 2/NAD-dependent deacetylase sirtuin 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4462] [GtoPdb: 2708] [UniProtKB: Q8IXJ6] | ||||||||
ChEMBL | Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis | B | 4 | pIC50 | >100000 | nM | IC50 | J Med Chem (2012) 55: 5760-5773 [PMID:22642300] |
ChEMBL data shown on this page come from version 32:
Mendez D, Gaulton A, Bento AP, Chambers J, De Veij M, Félix E, Magariños MP, Mosquera JF, Mutowo P, Nowotka M, Gordillo-Marañón M, Hunter F, Junco L, Mugumbate G, Rodriguez-Lopez M, Atkinson F, Bosc N, Radoux CJ, Segura-Cabrera A, Hersey A, Leach AR. (2019) 'ChEMBL: towards direct deposition of bioassay data' Nucleic Acids Res., 47(D1). DOI: 10.1093/nar/gky1075. [EPMCID:30398643]
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]