apratastat [Ligand Id: 6482] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL206815 (Apratastat, TMI-005, TMI-05) |
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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 33:
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]
