apratastat [Ligand Id: 6482] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL206815 (Apratastat, TMI-05, TMI-005)
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  • MMP1/Matrix metalloproteinase-1 in Human [ChEMBL: CHEMBL332] [GtoPdb: 1628] [UniProtKB: P03956]
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  • MMP13/Matrix metalloproteinase 13 in Human [ChEMBL: CHEMBL280] [GtoPdb: 1637] [UniProtKB: P45452]
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  • MMP3/Matrix metalloproteinase 3 in Human [ChEMBL: CHEMBL283] [GtoPdb: 1630] [UniProtKB: P08254]
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  • MMP9/Matrix metalloproteinase 9 in Human [ChEMBL: CHEMBL321] [GtoPdb: 1633] [UniProtKB: P14780]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
ADAM10 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5028] [GtoPdb: 1658] [UniProtKB: O14672]
ChEMBL Inhibition Assay: The molecules are tested in dose-response studies on the following enzymes MMP1, MMP3, MMP9, ADAM9 and ADAM10 according to the same protocol as that described for the TACE enzyme in example 28 but with different substrates (MMP R&D system reference: P126-990 and ADAM R&D system reference: ES003). B 7.15 pIC50 71 nM IC50 US-9266848-B2. 4-alkoxy-N-(2-hydroxycarbamoyl-2-piperidinyl-ethyl)-benzamide compounds as selective TACE-inhibitors for the treatment of inflammatory diseases (2016)
ChEMBL Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003). B 7.15 pIC50 71 nM IC50 US-9365529-B2. Benzenesulfonamide compounds, method for synthesizing same, and use thereof in medicine as well as in cosmetics (2016)
ADAM17 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3706] [GtoPdb: 1662] [UniProtKB: P78536]
ChEMBL Inhibition of TACE B 6.36 pIC50 440 nM IC50 Bioorg. Med. Chem. (2009) 17: 444-459 [PMID:19095454]
ChEMBL Inhibition of TACE in human PBMC assessed as inhibition of TNFalpha production B 6.8 pIC50 158.49 nM IC50 Bioorg Med Chem Lett (2017) 27: 1848-1853 [PMID:28274635]
ChEMBL Inhibition of LPS-stimulated TNF production in THP cells at 1 uM F 6.85 pIC50 140 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1605-1609 [PMID:16426848]
ChEMBL Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha production preincubated for 1 hr followed by LPS/TPA stimulation for 24 hrs by HTRF assay B 6.9 pIC50 125.89 nM IC50 Bioorg Med Chem Lett (2017) 27: 1848-1853 [PMID:28274635]
ChEMBL Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha production preincubated for 1 hr followed by LPS/TPA stimulation for 24 hrs by HTRF assay B 6.92 pIC50 120 nM IC50 Bioorg Med Chem Lett (2017) 27: 1848-1853 [PMID:28274635]
ChEMBL Inhibition of TACE B 7.7 pIC50 20 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1605-1609 [PMID:16426848]
GtoPdb - - 7.7 pIC50 20 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1605-9 [PMID:16426848]
ChEMBL Inhibition Assay: The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech). B 8.3 pIC50 5 nM IC50 US-9365529-B2. Benzenesulfonamide compounds, method for synthesizing same, and use thereof in medicine as well as in cosmetics (2016)
ChEMBL TACE Enzyme Assay: The TACE enzyme is an internal production (carried out according to the publication Protein Eng Des Sel, 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise over 2 h at 37° C. The reaction takes place in a buffered medium: Tris 50 mM, 4% of glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D system reference: ES003). The substrate is cleaved by the enzyme between alanine and valine thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a plate of 384 low-volume wells (Corning reference: 3676). The plate is incubated for 2 h at ambient temperature, then read in fluorescence mode using a Pherastar (BMG labtech). B 8.3 pIC50 5 nM IC50 US-9266848-B2. 4-alkoxy-N-(2-hydroxycarbamoyl-2-piperidinyl-ethyl)-benzamide compounds as selective TACE-inhibitors for the treatment of inflammatory diseases (2016)
ChEMBL Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay B 8.4 pIC50 4 nM IC50 Bioorg Med Chem Lett (2017) 27: 1848-1853 [PMID:28274635]
ADAM9 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5982] [GtoPdb: 1657] [UniProtKB: Q13443]
ChEMBL Inhibition Assay: The molecules are tested in dose-response studies on the following enzymes MMP1, MMP3, MMP9, ADAM9 and ADAM10 according to the same protocol as that described for the TACE enzyme in example 28 but with different substrates (MMP R&D system reference: P126-990 and ADAM R&D system reference: ES003). B 7.07 pIC50 85 nM IC50 US-9266848-B2. 4-alkoxy-N-(2-hydroxycarbamoyl-2-piperidinyl-ethyl)-benzamide compounds as selective TACE-inhibitors for the treatment of inflammatory diseases (2016)
ChEMBL Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003). B 7.07 pIC50 85 nM IC50 US-9365529-B2. Benzenesulfonamide compounds, method for synthesizing same, and use thereof in medicine as well as in cosmetics (2016)
MMP1/Matrix metalloproteinase-1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL332] [GtoPdb: 1628] [UniProtKB: P03956]
ChEMBL Inhibition Assay: The molecules are tested in dose-response studies on the following enzymes MMP1, MMP3, MMP9, ADAM9 and ADAM10 according to the same protocol as that described for the TACE enzyme in example 28 but with different substrates (MMP R&D system reference: P126-990 and ADAM R&D system reference: ES003). B 6.84 pIC50 145 nM IC50 US-9266848-B2. 4-alkoxy-N-(2-hydroxycarbamoyl-2-piperidinyl-ethyl)-benzamide compounds as selective TACE-inhibitors for the treatment of inflammatory diseases (2016)
ChEMBL Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003). B 6.84 pIC50 145 nM IC50 US-9365529-B2. Benzenesulfonamide compounds, method for synthesizing same, and use thereof in medicine as well as in cosmetics (2016)
GtoPdb - - 7.48 pIC50 33 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1605-9 [PMID:16426848]
ChEMBL Inhibition of MMP1 B 7.48 pIC50 33 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1605-1609 [PMID:16426848]
MMP13/Matrix metalloproteinase 13 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL280] [GtoPdb: 1637] [UniProtKB: P45452]
ChEMBL Inhibition of MMP13 B 8.1 pIC50 8 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1605-1609 [PMID:16426848]
GtoPdb - - 8.1 pIC50 8 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1605-9 [PMID:16426848]
MMP3/Matrix metalloproteinase 3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL283] [GtoPdb: 1630] [UniProtKB: P08254]
ChEMBL Inhibition Assay: The molecules are tested in dose-response studies on the following enzymes MMP1, MMP3, MMP9, ADAM9 and ADAM10 according to the same protocol as that described for the TACE enzyme in example 28 but with different substrates (MMP R&D system reference: P126-990 and ADAM R&D system reference: ES003). B 8 pIC50 10 nM IC50 US-9266848-B2. 4-alkoxy-N-(2-hydroxycarbamoyl-2-piperidinyl-ethyl)-benzamide compounds as selective TACE-inhibitors for the treatment of inflammatory diseases (2016)
ChEMBL Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003). B 8 pIC50 10 nM IC50 US-9365529-B2. Benzenesulfonamide compounds, method for synthesizing same, and use thereof in medicine as well as in cosmetics (2016)
MMP9/Matrix metalloproteinase 9 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL321] [GtoPdb: 1633] [UniProtKB: P14780]
ChEMBL Inhibition Assay: The molecules are tested in dose-response studies on the following enzymes MMP1, MMP3, MMP9, ADAM9 and ADAM10 according to the same protocol as that described for the TACE enzyme in example 28 but with different substrates (MMP R&D system reference: P126-990 and ADAM R&D system reference: ES003). B 7.09 pIC50 82 nM IC50 US-9266848-B2. 4-alkoxy-N-(2-hydroxycarbamoyl-2-piperidinyl-ethyl)-benzamide compounds as selective TACE-inhibitors for the treatment of inflammatory diseases (2016)
ChEMBL Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003). B 7.09 pIC50 82 nM IC50 US-9365529-B2. Benzenesulfonamide compounds, method for synthesizing same, and use thereof in medicine as well as in cosmetics (2016)

ChEMBL data shown on this page come from version 27:

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]