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BioAssay: AID 298031

Lipophilicity, log D at pH7.4

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(25)
 
 
Unspecified(25)
 
 
 Tested Substances
 Tested Substances
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Unspecified(25)
 
 
 Related BioAssays
 Related BioAssays
AID: 298031
Data Source: ChEMBL (446057)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-25
Modify Date: 2014-05-23

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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: 22224
Target Type: ADMET
Pref Name: ADMET
Confidence: Default value - Target unknown or has yet to be assigned
Relationship Type: Default value - Target has yet to be curated
Categorized Comment
Assay Type: ADME

Assay Data Source: Scientific Literature

Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1Log D activity commentLog D activity commentString
2Log D standard flagLog D standard flagInteger
3Log D qualifierLog D qualifierString
4Log D published valueLog D published valueFloat
5Log D standard valueLog D standard valueFloat

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