adenine [Ligand Id: 4788] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL226345 (Adenine, NSC-14666) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| CYP3A4/Cytochrome P450 3A4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL340] [GtoPdb: 1337] [UniProtKB: P08684] | ||||||||
| ChEMBL | null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs. | B | 5 | pIC50 | >10000 | nM | IC50 | US-9138393-B2. Cosmetic compositions containing substituted azole and methods for improving the appearance of aging skin (2015) |
| ChEMBL | In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity. | B | 5 | pIC50 | >10000 | nM | IC50 | US-9144538-B2. Cosmetic compositions containing substituted azole and methods for alleviating the signs of photoaged skin (2015) |
| leucine rich repeat kinase 2/Leucine-rich repeat serine/threonine-protein kinase 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1075104] [GtoPdb: 2059] [UniProtKB: Q5S007] | ||||||||
| ChEMBL | Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay | B | 5.17 | pKi | 6715 | nM | Ki | J Med Chem (2021) 64: 10312-10332 [PMID:34184879] |
| ChEMBL | Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay | B | 4.8 | pIC50 | 15809 | nM | IC50 | J Med Chem (2021) 64: 10312-10332 [PMID:34184879] |
| poly(ADP-ribose) polymerase family member 15/Poly [ADP-ribose] polymerase 15 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2176778] [GtoPdb: 3270] [UniProtKB: Q460N3] | ||||||||
| ChEMBL | Inhibition of N-terminal His-tagged human PARP15 catalytic domain (481 to 678 residues) expressed in Escherichia coli BL21 (DE3) cells up to 100 uM in presence of NAD+ incubated for 2 hrs by M-ELISA plate method | B | 4.82 | pIC50 | >15000 | nM | IC50 | WO-2018064237-A1. An elisa-like assay for quantifying enzymatic activities of mono-adp-ribosyltransferases (null) |
| xanthine dehydrogenase/Xanthine dehydrogenase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1929] [GtoPdb: 2646] [UniProtKB: P47989] | ||||||||
| ChEMBL | Inhibition of human xanthine oxidase | B | 4.96 | pIC50 | 10890 | nM | IC50 | Bioorg Med Chem (2007) 15: 3450-3456 [PMID:17379526] |
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]
