flufenamic acid [Ligand Id: 2447] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL23588 (Meralen, CN-27554, CI-440, Arlef, CN-27,554, INF-1837, CI 440, NSC-82699, Flufenamic acid, NSC-219007)
  • Aldo-keto reductase family 1 member B10 in Human [ChEMBL: CHEMBL5983] [UniProtKB: O60218]
  • This target only has 0 pki data point
  • 0
1 CHEMBL23588_lig_chart_1 Aldo-keto reductase family 1 member B10 Human
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  • Aldo-keto reductase family 1 member C1 in Human [ChEMBL: CHEMBL5905] [UniProtKB: Q04828]
  • This target only has 0 pki data point
  • 0
2 CHEMBL23588_lig_chart_2 Aldo-keto reductase family 1 member C1 Human
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  • Aldo-keto reductase family 1 member C2 in Human [ChEMBL: CHEMBL5847] [UniProtKB: P52895]
  • This target only has 0 pki data point
  • 0
3 CHEMBL23588_lig_chart_3 Aldo-keto reductase family 1 member C2 Human
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  • AKR1C3/Aldo-keto-reductase family 1 member C3 in Human [ChEMBL: CHEMBL4681] [GtoPdb: 1382] [UniProtKB: P42330]
  • This target only has 0 pki data point
  • 0
4 CHEMBL23588_lig_chart_4 Aldo-keto-reductase family 1 member C3 Human
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  • Aldo-keto reductase family 1 member C4 in Human [ChEMBL: CHEMBL4999] [UniProtKB: P17516]
  • This target only has 0 pki data point
  • 0
5 CHEMBL23588_lig_chart_5 Aldo-keto reductase family 1 member C4 Human
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  • aldo-keto reductase family 1 member B/Aldose reductase in Human [ChEMBL: CHEMBL1900] [GtoPdb: 2768] [UniProtKB: P15121]
  • This target only has 0 pki data point
  • 0
6 CHEMBL23588_lig_chart_6 Aldose reductase Human
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  • Androgen receptor/Androgen Receptor in Human [ChEMBL: CHEMBL1871] [GtoPdb: 628] [UniProtKB: P10275]
  • This target only has 0 pki data point
  • 0
7 CHEMBL23588_lig_chart_7 Androgen Receptor Human
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  • COX-1 /Cyclooxygenase-1 in Human [ChEMBL: CHEMBL221] [GtoPdb: 1375] [UniProtKB: P23219]
  • Cyclooxygenase-1 in Sheep [ChEMBL: CHEMBL2949] [UniProtKB: P05979]
  • This target only has 0 pki data point
  • 0
8 CHEMBL23588_lig_chart_8 Cyclooxygenase-1 HumanSheep
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  • COX-2 /Cyclooxygenase-2 in Human [ChEMBL: CHEMBL230] [GtoPdb: 1376] [UniProtKB: P35354]
  • This target only has 0 pki data point
  • 0
9 CHEMBL23588_lig_chart_9 Cyclooxygenase-2 Human
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  • Cytochrome c oxidase subunit 2 in Human [ChEMBL: CHEMBL6174] [UniProtKB: P00403]
  • This target only has 0 pki data point
  • 0
10 CHEMBL23588_lig_chart_10 Cytochrome c oxidase subunit 2 Human
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  • myeloperoxidase/Myeloperoxidase in Human [ChEMBL: CHEMBL2439] [GtoPdb: 2789] [UniProtKB: P05164]
  • This target only has 0 pki data point
  • 0
11 CHEMBL23588_lig_chart_11 Myeloperoxidase Human
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  • Nicotinate phosphoribosyltransferase in Human [ChEMBL: CHEMBL4523354] [UniProtKB: Q6XQN6]
  • This target only has 1 pki data point
  • 11
12 CHEMBL23588_lig_chart_12 Nicotinate phosphoribosyltransferase Human
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  • K2P18.1/Potassium channel subfamily K member 18 in Human [ChEMBL: CHEMBL2331042] [GtoPdb: 527] [UniProtKB: Q7Z418]
  • This target only has 0 pki data point
  • 0
13 CHEMBL23588_lig_chart_13 Potassium channel subfamily K member 18 Human
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  • K2P2.1/Potassium channel subfamily K member 2 in Human [ChEMBL: CHEMBL2321615] [GtoPdb: 514] [UniProtKB: O95069]
  • This target only has 0 pki data point
  • 0
14 CHEMBL23588_lig_chart_14 Potassium channel subfamily K member 2 Human
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  • Transcriptional enhancer factor TEF-3 in Human [ChEMBL: CHEMBL4295828] [UniProtKB: Q15561]
  • This target only has 0 pki data point
  • 0
15 CHEMBL23588_lig_chart_15 Transcriptional enhancer factor TEF-3 Human
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  • TRPA1/Transient receptor potential cation channel subfamily A member 1 in Human [ChEMBL: CHEMBL6007] [GtoPdb: 485] [UniProtKB: O75762]
  • TRPA1 in Rat [GtoPdb: 485] [UniProtKB: Q6RI86]
  • This target only has 0 pki data point
  • 0
16 CHEMBL23588_lig_chart_16 Transient receptor potential cation channel subfamily A member 1 HumanRat
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  • TRPM2/Transient receptor potential cation channel subfamily M member 2 in Human [ChEMBL: CHEMBL1250402] [GtoPdb: 494] [UniProtKB: O94759]
  • This target only has 0 pki data point
  • 0
17 CHEMBL23588_lig_chart_17 Transient receptor potential cation channel subfamily M member 2 Human
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  • transthyretin/Transthyretin in Human [ChEMBL: CHEMBL3194] [GtoPdb: 2851] [UniProtKB: P02766]
  • This target only has 0 pki data point
  • 0
18 CHEMBL23588_lig_chart_18 Transthyretin Human
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  • KNa1.2 in Human [GtoPdb: 386] [UniProtKB: Q6UVM3]
  • This target only has 0 pki data point
  • 0
19 CHEMBL23588_lig_chart_19 KNa1.2 Human
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  • TRPM4 in Mouse [GtoPdb: 496] [UniProtKB: Q7TN37]
  • This target only has 0 pki data point
  • 0
20 CHEMBL23588_lig_chart_20 TRPM4 Mouse
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  • TRPM5 in Human [GtoPdb: 497] [UniProtKB: Q9NZQ8]
  • This target only has 0 pki data point
  • 0
21 CHEMBL23588_lig_chart_21 TRPM5 Human
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
Aldo-keto reductase family 1 member B10 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5983] [UniProtKB: O60218]
ChEMBL Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubated for 15 mins by HPLC method B 4.02 pIC50 96000 nM IC50 J. Nat. Prod. (2015) 78: 2666-2674 [PMID:26529431]
ChEMBL Inhibition of wild-type N-terminal 6-His tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as pyridine-3-aldehyde reduction by spectrophotometry B 6.12 pIC50 760 nM IC50 J. Med. Chem. (2015) 58: 2047-2067 [PMID:25375908]
ChEMBL Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 (DE3) pLysS cells by pyridine-3-aldehyde reductase activity assay B 6.12 pIC50 760 nM IC50 J. Nat. Prod. (2015) 78: 2666-2674 [PMID:26529431]
Aldo-keto reductase family 1 member C1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5905] [UniProtKB: Q04828]
ChEMBL Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis B 5.58 pIC50 2640 nM IC50 J. Med. Chem. (2012) 55: 7746-7758 [PMID:22877157]
ChEMBL Inhibition of AKR1C1 (unknown origin) B 5.58 pIC50 2640 nM IC50 Eur. J. Med. Chem. (2013) 62: 738-744 [PMID:23454516]
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 6.01 pIC50 980 nM IC50 US-9271961-B2. Bifunctional AKR1C3 inhibitors/androgen receptor modulators and methods of use thereof (2016)
Aldo-keto reductase family 1 member C2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5847] [UniProtKB: P52895]
ChEMBL Inhibition of AKR1C2 (unknown origin) B 5.5 pIC50 3140 nM IC50 Eur. J. Med. Chem. (2013) 62: 738-744 [PMID:23454516]
ChEMBL Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis B 5.5 pIC50 3140 nM IC50 J. Med. Chem. (2012) 55: 7746-7758 [PMID:22877157]
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 6.2 pIC50 630 nM IC50 US-9271961-B2. Bifunctional AKR1C3 inhibitors/androgen receptor modulators and methods of use thereof (2016)
ChEMBL Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrate in presence of NADP+ by fluorimetric analysis B 6.28 pIC50 530 nM IC50 Eur J Med Chem (2018) 150: 930-945 [PMID:29602039]
ChEMBL Inhibition of AKR1C2 (unknown origin) using S-tetralol as substrate by by fluorimtery B 6.28 pIC50 530 nM IC50 Eur J Med Chem (2017) 139: 936-946 [PMID:28881288]
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 6.43 pIC50 370 nM IC50 US-9271961-B2. Bifunctional AKR1C3 inhibitors/androgen receptor modulators and methods of use thereof (2016)
ChEMBL Inhibition of AKR1C2 by fluorimetric method B 6.43 pIC50 370 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 6.43 pIC50 370 nM IC50 J. Med. Chem. (2012) 55: 2311-2323 [PMID:22263837]
AKR1C3/Aldo-keto-reductase family 1 member C3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4681] [GtoPdb: 1382] [UniProtKB: P42330]
ChEMBL Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (DE) using [14C]androstenedione as substrate in presence of NADPH generating system B 5.06 pIC50 8630 nM IC50 Eur J Med Chem (2017) 139: 936-946 [PMID:28881288]
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 5.78 pIC50 1650 nM IC50 US-9271961-B2. Bifunctional AKR1C3 inhibitors/androgen receptor modulators and methods of use thereof (2016)
ChEMBL Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrate in presence of NADP+ by fluorimetric analysis B 6.36 pIC50 440 nM IC50 Eur J Med Chem (2018) 150: 930-945 [PMID:29602039]
ChEMBL Inhibition of AKR1C3 (unknown origin) using S-tetralol as substrate in presence of NADP+ by fluorimtery B 6.36 pIC50 440 nM IC50 Eur J Med Chem (2017) 139: 936-946 [PMID:28881288]
ChEMBL Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis B 6.39 pIC50 410 nM IC50 J. Med. Chem. (2012) 55: 7746-7758 [PMID:22877157]
ChEMBL Inhibition of AKR1C3 (unknown origin) B 6.39 pIC50 410 nM IC50 Eur. J. Med. Chem. (2013) 62: 738-744 [PMID:23454516]
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 7.29 pIC50 51 nM IC50 US-9271961-B2. Bifunctional AKR1C3 inhibitors/androgen receptor modulators and methods of use thereof (2016)
ChEMBL Inhibition of AKR1C3 by fluorimetric method B 7.29 pIC50 51 nM IC50 Bioorg. Med. Chem. Lett. (2011) 21: 1464-1468 [PMID:21277203]
ChEMBL Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay B 7.3 pIC50 50 nM IC50 J. Med. Chem. (2012) 55: 2311-2323 [PMID:22263837]
Aldo-keto reductase family 1 member C4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4999] [UniProtKB: P17516]
ChEMBL Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis B 4 pIC50 >100000 nM IC50 J. Med. Chem. (2012) 55: 7746-7758 [PMID:22877157]
ChEMBL Inhibition of AKR1C4 (unknown origin) B 4 pIC50 >100000 nM IC50 Eur. J. Med. Chem. (2013) 62: 738-744 [PMID:23454516]
aldo-keto reductase family 1 member B/Aldose reductase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1900] [GtoPdb: 2768] [UniProtKB: P15121]
ChEMBL In vitro inhibition of rabbit lens aldose reductase. B 4 pIC50 100000 nM IC50 J. Med. Chem. (1986) 29: 2347-2351 [PMID:3097317]
ChEMBL Inhibition of human AR by fluorescence assay B 4.39 pIC50 41000 nM IC50 J. Med. Chem. (2015) 58: 2047-2067 [PMID:25375908]
Androgen receptor/Androgen Receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1871] [GtoPdb: 628] [UniProtKB: P10275]
ChEMBL Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric analysis B 4.3 pIC50 >50000 nM IC50 J. Med. Chem. (2011) 54: 8563-8573 [PMID:22047606]
COX-1 /Cyclooxygenase-1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL221] [GtoPdb: 1375] [UniProtKB: P23219]
ChEMBL Inhibition of COX1 (unknown origin) B 5.52 pIC50 3000 nM IC50 Eur. J. Med. Chem. (2013) 62: 738-744 [PMID:23454516]
ChEMBL Inhibition of recombinant COX1 B 5.65 pIC50 2230 nM IC50 Bioorg. Med. Chem. Lett. (2012) 22: 3492-3497 [PMID:22507964]
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 5.65 pIC50 2230 nM IC50 US-9271961-B2. Bifunctional AKR1C3 inhibitors/androgen receptor modulators and methods of use thereof (2016)
Cyclooxygenase-1 in Sheep (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2949] [UniProtKB: P05979]
ChEMBL Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA B 4.85 pIC50 14000 nM IC50 Eur J Med Chem (2017) 139: 936-946 [PMID:28881288]
COX-2 /Cyclooxygenase-2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL230] [GtoPdb: 1376] [UniProtKB: P35354]
ChEMBL Inhibition of COX2 (unknown origin) B 5.03 pIC50 9300 nM IC50 Eur. J. Med. Chem. (2013) 62: 738-744 [PMID:23454516]
ChEMBL Inhibition of recombinant COX2 B 7.7 pIC50 20 nM IC50 Bioorg. Med. Chem. Lett. (2012) 22: 3492-3497 [PMID:22507964]
ChEMBL Inhibition of COX2 expressed in baculovirus infected SF-21 cells assessed as formation of PGH2 from PGG2 using arachidonic acid as substrate preincubated for 5 mins B 7.8 pIC50 16 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 7.8 pIC50 16 nM IC50 US-9271961-B2. Bifunctional AKR1C3 inhibitors/androgen receptor modulators and methods of use thereof (2016)
Cytochrome c oxidase subunit 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6174] [UniProtKB: P00403]
ChEMBL Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA B 4 pIC50 >100000 nM IC50 Eur J Med Chem (2017) 139: 936-946 [PMID:28881288]
myeloperoxidase/Myeloperoxidase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2439] [GtoPdb: 2789] [UniProtKB: P05164]
ChEMBL Inhibition of chlorinating activity of recombinant myeloperoxidase by taurine assay B 5.74 pIC50 1800 nM IC50 Bioorg. Med. Chem. (2008) 16: 1702-1720 [PMID:18063373]
Nicotinate phosphoribosyltransferase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4523354] [UniProtKB: Q6XQN6]
ChEMBL Inhibition of NAPRT (unknown origin) B 11 pKi 0.01 nM Ki WO-2017162840-A1. Sensitization of cancer cells to nampt inhibitors by nicotinic acid phosphoribosyltransferase neutralization (null)
K2P18.1/Potassium channel subfamily K member 18 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2331042] [GtoPdb: 527] [UniProtKB: Q7Z418]
ChEMBL Activation of human TRESK channel relative to control B 4 pEC50 >100000 nM EC50 Bioorg Med Chem Lett (2016) 26: 4919-4924 [PMID:27641472]
K2P2.1/Potassium channel subfamily K member 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2321615] [GtoPdb: 514] [UniProtKB: O95069]
ChEMBL Activation of TREK1 (unknown origin) expressed in COS7 cells assessed as increase in whole cell currents at +50 mV relative to control B 4 pEC50 100000 nM EC50 J. Med. Chem. (2016) 59: 5149-5157 [PMID:26588045]
Transcriptional enhancer factor TEF-3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4295828] [UniProtKB: Q15561]
ChEMBL Binding affinity to N-terminal His6 tagged human TEAD4-YBD (217 to 434 residues) expressed in Escherichia coli C43 (DE3) cells by SPR analysis B 4.08 pKd 84000 nM Kd Eur J Med Chem (2019) 184: 111767-111767 [PMID:31622854]
ChEMBL Binding affinity to N-terminal His6 tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli C43 (DE3) cells incubated for 30 mins by isothermal Titration Calorimetry B 4.14 pKd 73000 nM Kd Eur J Med Chem (2019) 184: 111767-111767 [PMID:31622854]
ChEMBL Inhibition of N-terminal His6-tagged human TEAD4 YAP binding domain (217 to 434 residues) expressed in Escherichia coli C43 (DE3) cells assessed reduction in autopalmitoylation preincubated for 2 hrs followed by palmitoyl alkyne coenzyme A addition and measured after 30 mins by immunoblot analysis B 4.27 pIC50 54000 nM IC50 Eur J Med Chem (2019) 184: 111767-111767 [PMID:31622854]
TRPA1/Transient receptor potential cation channel subfamily A member 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6007] [GtoPdb: 485] [UniProtKB: O75762]
ChEMBL Agonist activity at human TRPA1 in WI38 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay B 4.62 pEC50 24000 nM EC50 Eur J Med Chem (2019) 170: 141-156 [PMID:30878828]
ChEMBL Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay B 5.15 pEC50 7000 nM EC50 Eur J Med Chem (2019) 170: 141-156 [PMID:30878828]
ChEMBL Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay B 5.16 pEC50 6918.31 nM EC50 Eur J Med Chem (2019) 170: 141-156 [PMID:30878828]
TRPA1 in Rat [GtoPdb: 485] [UniProtKB: Q6RI86]
GtoPdb Two electrode voltage clamp - 3.8 pEC50 - - - Pflugers Arch (2010) 459: 579-92 [PMID:19888597]
TRPM2/Transient receptor potential cation channel subfamily M member 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1250402] [GtoPdb: 494] [UniProtKB: O94759]
ChEMBL Inhibition of human recombinant TRPM2 B 4.15 pIC50 70000 nM IC50 J. Med. Chem. (2013) 56: 10079-10102 [PMID:24304219]
transthyretin/Transthyretin in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3194] [GtoPdb: 2851] [UniProtKB: P02766]
ChEMBL Inhibition of human transthyretin fibril formation at pH 4.4 after 72 hrs B 5.54 pIC50 2900 nM IC50 Proc. Natl. Acad. Sci. U.S.A. (2007) 104: 4808-4813 [PMID:17360344]
KNa1.2 in Human [GtoPdb: 386] [UniProtKB: Q6UVM3]
GtoPdb - - 8.85 pEC50 1.4 nM EC50 J Gen Physiol (2010) 135: 275-95 [PMID:20176855];
Mol Pharmacol (2012) 82: 795-802 [PMID:22851714]
TRPM4 in Mouse [GtoPdb: 496] [UniProtKB: Q7TN37]
GtoPdb - - 5.6 pIC50 2800 nM IC50 Cell Calcium (2005) 37: 267-78 [PMID:15670874]
TRPM5 in Human [GtoPdb: 497] [UniProtKB: Q9NZQ8]
GtoPdb - - 4.62 pIC50 24000 nM IC50

ChEMBL data shown on this page come from version 28:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, Cibrián-Uhalte E, Davies M, Dedman N, Karlsson A, Magariños 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]