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BioAssay: AID 298032

Acid dissociation constant, pKa of the compound

A high-throughput method for rapid screening of in vitro drug-brain homogenate binding is presented. The method is based on a straightforward sample pooling approach combining equilibrium dialysis with liquid chromatography mass spectrometry (LCMS). A strong correlation of fraction unbound in brain (fu) between single compound measurements and 25-pooled compounds (R2 = 0.906) was obtained for a more ..
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 Tested Compounds
 Tested Compounds
All(23)
 
 
Unspecified(23)
 
 
 Tested Substances
 Tested Substances
All(23)
 
 
Unspecified(23)
 
 
 Related BioAssays
 Related BioAssays
AID: 298032
Data Source: ChEMBL (446058)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-25
Modify Date: 2014-05-23

Data Table ( Complete ):           View All Data
Tested Compounds:
Description:
Title: High-throughput screening of drug-brain tissue binding and in silico prediction for assessment of central nervous system drug delivery.

Abstract: A high-throughput method for rapid screening of in vitro drug-brain homogenate binding is presented. The method is based on a straightforward sample pooling approach combining equilibrium dialysis with liquid chromatography mass spectrometry (LCMS). A strong correlation of fraction unbound in brain (fu) between single compound measurements and 25-pooled compounds (R2 = 0.906) was obtained for a selection of structurally diverse CNS compounds with a wide range of fractions unbound. Effects of brain homogenate dilution and dialysis time were investigated. To the best of our knowledge, it was the first time that we have demonstrated consistent fraction unbound in mouse and rat brain homogenate, revealing the drug-tissue partitioning mechanism predominated by hydrophobic interaction. On the basis of this finding, a generic approach to estimate drug binding to various tissues is proposed. A robust and interpretable QSAR for fu prediction is also presented by statistical modeling.
(PMID: 17725338)
Comment
Putative Target:

ChEMBL Target ID: 22229
Target Type: NO TARGET
Pref Name: No relevant target
Confidence: Default value - Target unknown or has yet to be assigned
Relationship Type: Default value - Target has yet to be curated
Categorized Comment - additional comments and annotations
From ChEMBL:
Assay Type: Physicochemical
Assay Data Source: Scientific Literature
BAO: Assay Format: small-molecule physicochemical format
Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1pKa activity commentpKa activity commentString
2pKa standard flagpKa standard flagInteger
3pKa qualifierpKa qualifierString
4pKa published valuepKa published valueFloat
5pKa standard valuepKa standard valueFloat

Data Table (Concise)
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