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BioAssay: AID 26047

logBB, log(C brain / C blood)

The ratio of brain-blood partitioning, log(Cbrain/Cblood) (log BB), of a series of compounds that range from simple solutes to histamine H2 antagonists was correlated with computed solvation free energy in water (delta G degree W). The free energies were computed with the AMSOL 5.0 program using the AM1-SM2.1 solvation model. From a set of 55 compounds, a function was developed in which log BB more ..
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 Tested Compounds
 Tested Compounds
All(33)
 
 
Unspecified(33)
 
 
 Tested Substances
 Tested Substances
All(33)
 
 
Unspecified(33)
 
 
 Related BioAssays
 Related BioAssays
AID: 26047
Data Source: ChEMBL (23170)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-21
Modify Date: 2014-05-19

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Tested Compounds:
Description:
Title: Computation of brain-blood partitioning of organic solutes via free energy calculations.

Abstract: The ratio of brain-blood partitioning, log(Cbrain/Cblood) (log BB), of a series of compounds that range from simple solutes to histamine H2 antagonists was correlated with computed solvation free energy in water (delta G degree W). The free energies were computed with the AMSOL 5.0 program using the AM1-SM2.1 solvation model. From a set of 55 compounds, a function was developed in which log BB was related to the free energy of solvation as follows: log BB = 0.054 delta G degree W + 0.43 (r = 0.82 and standard error = 0.41). This correlation provided successful prediction of brain-blood partitioning for compounds outside the training dataset. Furthermore, for a set of 10 drugs, delta G degree W correlated well with literature data for the permeability of endothelial cell monolayers from bovine brain microvessels. In neuroscience drug discovery, the use of computed solvation free energies to predict brain penetration provides a facile method for prioritizing synthetic targets.
(PMID: 8941388)
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 - additional comments and annotations
From ChEMBL:
Assay Type: ADME
Assay Data Source: Scientific Literature
Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1Log BB activity commentLog BB activity commentString
2Log BB standard flagLog BB standard flagInteger
3Log BB qualifierLog BB qualifierString
4Log BB published valueLog BB published valueFloat
5Log BB standard valueLog BB standard valueFloat

Data Table (Concise)
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