ChEMBL ligand: CHEMBL3828074 (G-451990, G451990, Glpg1690, GLPG-1690, GLPG1690, Ziritaxestat, Ziritaxestatn)
autotaxin/Autotaxin in Human [ChEMBL: CHEMBL3691] [GtoPdb: 2901] [UniProtKB: Q13822] autotaxin/Autotaxin in Mouse [ChEMBL: CHEMBL3826871] [GtoPdb: 2901] [UniProtKB: Q9R1E6] autotaxin/Autotaxin in Rat [ChEMBL: CHEMBL3826870] [GtoPdb: 2901] [UniProtKB: Q64610] There should be some charts here, you may need to enable JavaScript!
Kv11.1/Voltage-gated inwardly rectifying potassium channel KCNH2 in Human [ChEMBL: CHEMBL240] [GtoPdb: 572] [UniProtKB: Q12809] 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
autotaxin/Autotaxin in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3691] [GtoPdb: 2901] [UniProtKB: Q13822]
GtoPdb	Inhibition of substrate (LPC) conversion to LPA.	-	7.82	pKi	15	nM	Ki	J Med Chem (2017) 60: 3580-3590 [PMID:28414242]
ChEMBL	Competitive inhibition of human ATX using LPC (16:0) as substrate after 30 mins by Michaelis-Menten plot analysis	B	7.82	pKi	15	nM	Ki	J Med Chem (2017) 60: 3580-3590 [PMID:28414242]
ChEMBL	Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).	B	6.52	pIC50	300	nM	IC50	US-9670204-B2. Compounds and pharmaceutical compositions thereof for the treatment of inflammatory disorders (2017)
ChEMBL	In Vitro Assays: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate.5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).	B	6.52	pIC50	300	nM	IC50	US-10526329-B2. Compounds and pharmaceutical compositions thereof for the treatment of inflammatory disorders (2020)
ChEMBL	In Vitro Assay: TABLE V: 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).	B	6.52	pIC50	300	nM	IC50	US-11072611-B2. Compounds and pharmaceutical compositions thereof for the treatment of inflammatory disorders (2021)
ChEMBL	Inhibition of ATX in human plasma assessed as reduction in LPA 18:2 production after 2 hrs by LC-MS/MS analysis	B	6.62	pIC50	242	nM	IC50	J Med Chem (2017) 60: 3580-3590 [PMID:28414242]
ChEMBL	Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis	B	6.7	pIC50	200	nM	IC50	Eur J Med Chem (2023) 249: 115130-115130 [PMID:36702053]
ChEMBL	Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradish peroxidase/choline oxidase coupled enzyme based spectrophotometric analysis	B	6.88	pIC50	131	nM	IC50	J Med Chem (2017) 60: 3580-3590 [PMID:28414242]
ChEMBL	Inhibition of recombinant human ATX using lysophosphatidylcholine as substrate by choline release assay	B	6.88	pIC50	131	nM	IC50	J Med Chem (2016) 59: 5604-5621 [PMID:26745766]
ChEMBL	Inhibition of human ATX by LPC choline release assay	B	6.88	pIC50	131	nM	IC50	J Med Chem (2020) 63: 7326-7346 [PMID:32479084]
ChEMBL	Inhibition of ATX (unknown origin)	B	7	pIC50	100	nM	IC50	J Med Chem (2017) 60: 1309-1324 [PMID:28112925]
ChEMBL	Inhibition of ATX in human plasma assessed as inhibition of LPA production after 2 hrs by LC-MS/MS analysis	B	7	pIC50	100	nM	IC50	J Med Chem (2016) 59: 5604-5621 [PMID:26745766]
ChEMBL	Inhibition of human ATX using lysophosphatidylcholine as substrate preincubated with enzyme followed by substrate addition measured after 30 mins by luminescence assay	B	7	pIC50	>100	nM	IC50	J Med Chem (2016) 59: 5604-5621 [PMID:26745766]
ChEMBL	Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay	B	7.13	pIC50	73.4	nM	IC50	Eur J Med Chem (2024) 264: 116029-116029 [PMID:38091892]
ChEMBL	Biochemical Assay: TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using the fluorogenic autotaxin substrate FS-3 as substrate. FS-3 is a doubly labeled analog of LPC wherein the fluorophore is quenched through intramolecular energy transfer. Without hENPP2, the emission of the probe is quenched. If the substrate is hydrolyzed by hENPP2, the emission of the probe is not quenched anymore resulting in a fluorescence increase. Inhibition of hENPP2 by compounds will result in a decrease of the signal.10 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 0.4 μg/mL or 0.64 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.0, 250 mM NaCl, 5 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 20 μL. Enzyme mixture is added to compounds and the resulting mixture is incubated for 30 min at room temperature under shaking. The reaction is started by the addition of 20 μL of 0.75 μM FS-3 diluted in the same buffer as described above and the mixture is incubated at 30° C. for 30 min. Fluorescence is read on the Envision (Excitation 485 nm, emission 520 nM).	B	7.3	pIC50	50	nM	IC50	US-11072611-B2. Compounds and pharmaceutical compositions thereof for the treatment of inflammatory disorders (2021)
ChEMBL	Biochemical ATX Assay (Assay A): 5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and 0.1% bovine serum albumin. Test compounds were dissolved in DMSO and tested in the range of 0.1 nM to 10 μM. The enzymatic reaction (22.5 μL) was started by addition of 2.5 μL 10 μM 18:1 LPC (Avanti Lipids, Alabaster, Ala., USA). After 2-h incubation at room temperature, the reaction was stopped by addition of 20 μL water containing 500 nM 20:4 LPA as internal standard and 100 μL 1-butanol for extracting LPA. Subsequently, the plates were centrifuged at 4000 rpm, 4° C., for 2 min. The resultant upper butanol phase was directly used for injection at a RapidFire system (Agilent).The RapidFire autosampler was coupled to a binary pump (Agilent 1290) and a Triple Quad 6500 (ABSciex, Toronto, Canada). This system was equipped with a 10-μL loop, 5 μL Waters Atlantis HILIC cartridge (Waters, Elstree, UK), 90% acetonitrile containing 10 mM ammonium acetate as eluent A and 40% acetonitrile containing 10 mM ammoniumacetate as eluent B. For details see (Bretschneider et al., SLAS Discovery, 2017). 1 The MS was operated in negative mode with a source temperature of 550° C., curtain gas=35, gas 1=65, and gas 2=80. The following transitions and MS parameters (DP: declustering potential and CE: collision energy) for the respective LPAs were determined: 18:1 LPA at 435.2/152.8, DP=−40, CE=−28 and 20:4 LPA at 457.2/152.8, DP=−100, CE=−27).	B	8.3	pIC50	5	nM	IC50	US-11104665-B2. Pyridazines (2021)
ChEMBL	Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader	B	8.41	pIC50	3.9	nM	IC50	Eur J Med Chem (2022) 236: 114307-114307 [PMID:35436669]
ChEMBL	Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay	B	8.43	pIC50	3.7	nM	IC50	Eur J Med Chem (2020) 201: 112456-112456 [PMID:32535330]
ChEMBL	Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay	B	8.51	pIC50	3.1	nM	IC50	Bioorg Med Chem (2020) 28: 115795-115795 [PMID:33032188]
ChEMBL	Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay	B	8.54	pIC50	2.9	nM	IC50	Bioorg Med Chem (2021) 46: 116362-116362 [PMID:34428714]
ChEMBL	Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis	B	8.54	pIC50	2.9	nM	IC50	Eur J Med Chem (2022) 227: 113951-113951 [PMID:34742015]
ChEMBL	Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay	B	8.89	pIC50	1.3	nM	IC50	J Med Chem (2020) 63: 7326-7346 [PMID:32479084]
ChEMBL	Inhibition of human ATX using FS3 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay	B	11	pIC50	0.01	nM	IC50	J Med Chem (2016) 59: 5604-5621 [PMID:26745766]
autotaxin/Autotaxin in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3826871] [GtoPdb: 2901] [UniProtKB: Q9R1E6]
ChEMBL	Inhibition of ATX in mouse plasma assessed as inhibition of LPA production after 2 hrs by LC-MS/MS analysis	B	6.3	pIC50	>=500	nM	IC50	J Med Chem (2016) 59: 5604-5621 [PMID:26745766]
ChEMBL	Inhibition of ATX in mouse plasma assessed as reduction in LPA 18:2 production after 2 hrs by LC-MS/MS analysis	B	6.38	pIC50	418	nM	IC50	J Med Chem (2017) 60: 3580-3590 [PMID:28414242]
ChEMBL	Inhibition of recombinant mouse ATX using lysophosphatidylcholine as substrate by choline release assay	B	6.65	pIC50	224	nM	IC50	J Med Chem (2016) 59: 5604-5621 [PMID:26745766]
autotaxin/Autotaxin in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3826870] [GtoPdb: 2901] [UniProtKB: Q64610]
ChEMBL	Inhibition of ATX in rat plasma assessed as reduction in LPA 18:2 production after 2 hrs by LC-MS/MS analysis	B	6.27	pIC50	542	nM	IC50	J Med Chem (2017) 60: 3580-3590 [PMID:28414242]
ChEMBL	Inhibition of ATX in rat plasma assessed as inhibition of LPA production after 2 hrs by LC-MS/MS analysis	B	6.3	pIC50	>=500	nM	IC50	J Med Chem (2016) 59: 5604-5621 [PMID:26745766]
ChEMBL	Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis	B	6.88	pIC50	131	nM	IC50	J Med Chem (2022) 65: 6338-6351 [PMID:35440138]
Kv11.1/Voltage-gated inwardly rectifying potassium channel KCNH2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL240] [GtoPdb: 572] [UniProtKB: Q12809]
ChEMBL	Inhibition of human ERG by manual patch clamp assay	B	4.82	pIC50	15000	nM	IC50	J Med Chem (2017) 60: 3580-3590 [PMID:28414242]
ChEMBL	Inhibition of human ERG by automated patch clamp assay	B	4.82	pIC50	15000	nM	IC50	J Med Chem (2017) 60: 3580-3590 [PMID:28414242]
ChEMBL	Inhibition of hERG	B	4.82	pIC50	15000	nM	IC50	Eur J Med Chem (2023) 260: 115762-115762 [PMID:37683364]

ChEMBL data shown on this page come from version 36:

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]