Inhibition of human CYP3A4 - BioAssay Summary
Based on a high-throughput screen, cyclopentanecarboxanilides were identified as a new chemotype of non-covalent inhibitors of type I fatty acid synthase (FAS). Starting from initial hits we aimed at generating a tool compound suitable for the in vivo validation of FAS as a therapeutic target. Optimisation yielded BI 99179 which is characterised by high potency, remarkably high selectivity and significant exposure (both peripheral and central) upon oral administration in rats. ..more
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 Tested Compounds
 Tested Compounds
All(1)
 
 
Unspecified(1)
 
 
 Tested Substances
 Tested Substances
All(1)
 
 
Unspecified(1)
 
 
 Related BioAssays
 Related BioAssays
Table of Contents
AID: 621396
Data Source: ChEMBL (771407)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2012-04-30
Modify Date: 2013-05-15

Data Table (Complete):           All
Target
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Sequence: RecName: Full=Cytochrome P450 3A4; AltName: Full=1,8-cineole 2-exo-monooxygenase; AltName: Full=Albendazole monooxygenase; AltName: Full=Albendazole sulfoxidase; AltName: Full=CYPIIIA3; AltName: Full=CYPIIIA4; AltName: Full=Cytochrome P450 3A3; AltName: Full=Cytochrome P450 HLp; AltName: Full=Cytochrome P450 NF-25; AltName: Full=Cytochrome P450-PCN1; AltName: Full=Nifedipine oxidase; AltName: Full=Quinine 3-monooxygenase; AltName: Full=Taurochenodeoxycholate 6-alpha-hydroxylase
Description ..   
Protein Family: Cytochrome P450
Comment ..   

Gene:CYP3A4     Related Protein 3D Structures
Tested Compound:
Description:
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Title: Discovery of BI 99179, a potent and selective inhibitor of type I fatty acid synthase with central exposure.

Abstract: Based on a high-throughput screen, cyclopentanecarboxanilides were identified as a new chemotype of non-covalent inhibitors of type I fatty acid synthase (FAS). Starting from initial hits we aimed at generating a tool compound suitable for the in vivo validation of FAS as a therapeutic target. Optimisation yielded BI 99179 which is characterised by high potency, remarkably high selectivity and significant exposure (both peripheral and central) upon oral administration in rats.
(PMID: 21873051)
Categorized Comment
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ChEMBL Assay Type: ADMET

ChEMBL Assay Data Source: Scientific Literature

ChEMBL Target ID: 17045

ChEMBL target type: Target is a single protein chain

Result Definitions
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TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1IC50*IC50 PubChem standard valueFloatμM
2IC50 activity commentIC50 activity commentString
3IC50 standard flagIC50 standard flagInteger
4IC50 qualifierIC50 qualifierString
5IC50 published valueIC50 published valueFloatnM
6IC50 standard valueIC50 standard valueFloatnM
* Activity Concentration.

Data Table (Concise)
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Classification
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