nefazodone [Ligand Id: 7247] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL623 (Nefazodone) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| acetylcholinesterase (Yt blood group)/Acetylcholinesterase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL220] [GtoPdb: 2465] [UniProtKB: P22303] | ||||||||
| ChEMBL | Inhibition of AChE (unknown origin) | B | 5.98 | pIC50 | 1037 | nM | IC50 | Bioorg Med Chem (2018) 26: 1511-1522 [PMID:29429576] |
| ABCB11/Bile salt export pump in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6020] [GtoPdb: 778] [UniProtKB: O95342] | ||||||||
| ChEMBL | Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake | B | 5.38 | pIC50 | 4200 | nM | IC50 | Drug Metab Dispos (2012) 40: 130-138 [PMID:21965623] |
| ABCB11/Bile salt export pump in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2073674] [GtoPdb: 778] [UniProtKB: O70127] | ||||||||
| ChEMBL | Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake | B | 4.76 | pIC50 | 17400 | nM | IC50 | Drug Metab Dispos (2012) 40: 130-138 [PMID:21965623] |
| CYP3A4/Cytochrome P450 3A4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL340] [GtoPdb: 1337] [UniProtKB: P08684] | ||||||||
| GtoPdb | - | - | 6 | pKi | 1000 | nM | Ki |
J Med Chem (2012) 55: 4896-933 [PMID:22409598]; Psychopharmacology (Berl.) (1999) 145: 113-22 [PMID:10445380] |
| 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) |
| DAT/Dopamine transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL238] [GtoPdb: 927] [UniProtKB: Q01959] | ||||||||
| ChEMBL | Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT | B | 6.44 | pKd | 360 | nM | Kd | Bioorg Med Chem Lett (1998) 8: 487-492 [PMID:9871604] |
| DAT/Dopamine transporter in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL338] [GtoPdb: 927] [UniProtKB: P23977] | ||||||||
| ChEMBL | Inhibition of [3H]- DA reuptake into rat striatal synaptosomes | B | 5.62 | pKi | 2380 | nM | Ki | Bioorg Med Chem Lett (1998) 8: 487-492 [PMID:9871604] |
| NET/Norepinephrine transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL222] [GtoPdb: 926] [UniProtKB: P23975] | ||||||||
| GtoPdb | Dissociation constant of [3H]- nisoxatine vs. nefazodone. | - | 6.44 | pKd | 360 | nM | Kd | Bioorg Med Chem Lett (1998) 8: 487-92 [PMID:9871604] |
| ChEMBL | Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter | B | 6.44 | pKd | 360 | nM | Kd | Bioorg Med Chem Lett (1998) 8: 487-492 [PMID:9871604] |
| Norepinephrine transporter in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL304] [UniProtKB: Q9WTR4] | ||||||||
| ChEMBL | Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes | B | 6.24 | pKi | 570 | nM | Ki | Bioorg Med Chem Lett (1998) 8: 487-492 [PMID:9871604] |
| ABCB1/P-glycoprotein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4302] [GtoPdb: 768] [UniProtKB: P08183] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of Rhodamine 123 transepithelial transport (basal to apical) (R123: 5 uM) in Caco-2 cells | F | 5.33 | pIC50 | 4700 | nM | IC50 | J Clin Pharmacol (2001) 41: 708-714 [PMID:11452702] |
| 5-HT1A receptor/Serotonin 1a (5-HT1a) receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL214] [GtoPdb: 1] [UniProtKB: P08908] | ||||||||
| ChEMBL | Binding affinity to 5HT1A receptor | B | 6.8 | pKd | 158.49 | nM | Kd | J Med Chem (2009) 52: 6107-6125 [PMID:19754201] |
| 5-HT1A receptor/Serotonin 1a (5-HT1a) receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL273] [GtoPdb: 1] [UniProtKB: P19327] | ||||||||
| ChEMBL | Binding affinity to rat 5HT1A receptor | B | 7.28 | pKi | 52 | nM | Ki | Bioorg Med Chem Lett (2019) 29: 126679-126679 [PMID:31537425] |
| 5-HT2A receptor/Serotonin 2a (5-HT2a) receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL224] [GtoPdb: 6] [UniProtKB: P28223] | ||||||||
| ChEMBL | Binding affinity to 5-HT2A | B | 8.24 | pKi | 5.8 | nM | Ki | J Med Chem (2011) 54: 6305-6318 [PMID:21823597] |
| GtoPdb | - | - | 8.24 | pKi | 5.8 | nM | Ki | J Med Chem (2011) 54: 6305-18 [PMID:21823597] |
| 5-HT2A receptor/Serotonin 2a (5-HT2a) receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL322] [GtoPdb: 6] [UniProtKB: P14842] | ||||||||
| ChEMBL | Binding affinity to rat 5HT2A receptor | B | 8.15 | pKi | 7 | nM | Ki | Bioorg Med Chem Lett (2019) 29: 126679-126679 [PMID:31537425] |
| SERT/Serotonin transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL228] [GtoPdb: 928] [UniProtKB: P31645] | ||||||||
| ChEMBL | Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT | B | 6.7 | pKd | 200 | nM | Kd | Bioorg Med Chem Lett (1998) 8: 487-492 [PMID:9871604] |
| GtoPdb | - | - | 6.7 | pKd | 200 | nM | Kd | Bioorg Med Chem Lett (1998) 8: 487-92 [PMID:9871604] |
| ChEMBL | Binding affinity to SERT | B | 6.54 | pKi | 290 | nM | Ki | J Med Chem (2011) 54: 6305-6318 [PMID:21823597] |
| SERT/Serotonin transporter in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL313] [GtoPdb: 928] [UniProtKB: P31652] | ||||||||
| ChEMBL | Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes | B | 6.86 | pKi | 137 | nM | Ki | Bioorg Med Chem Lett (1998) 8: 487-492 [PMID:9871604] |
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]
