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BioAssay: AID 677462

Dissociation constant, pKa of the compound

Non-steroidal anti-inflammatory drug (NSAID) induced gastrointestinal toxicity has attracted greater attention over the years. The development of NSAIDs having safer therapeutic profile depends on the better understanding of their mechanisms, physicochemical and pharmacokinetic properties. The present investigation is aimed at in silico three dimensional quantitative structure-pharmacokinetic more ..
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 Tested Compounds
 Tested Compounds
All(22)
 
 
Unspecified(22)
 
 
 Tested Substances
 Tested Substances
All(22)
 
 
Unspecified(22)
 
 
AID: 677462
Data Source: ChEMBL (834601)
Depositor Category: Literature, Extracted
Deposit Date: 2013-05-16

Data Table ( Complete ):           All
Tested Compounds:
Description:
Title: Self-organizing molecular field analysis of NSAIDs: assessment of pharmacokinetic and physicochemical properties using 3D-QSPkR approach.

Abstract: Non-steroidal anti-inflammatory drug (NSAID) induced gastrointestinal toxicity has attracted greater attention over the years. The development of NSAIDs having safer therapeutic profile depends on the better understanding of their mechanisms, physicochemical and pharmacokinetic properties. The present investigation is aimed at in silico three dimensional quantitative structure-pharmacokinetic relationship (3D-QSPkR) assessment of a group of NSAIDs using self-organizing molecular field analysis (SOMFA) approach. Two different statistically validated models for dissociation constant (pK(a)) and volume of distribution (V(d)) were obtained from SOMFA studies of 22 clinically active NSAIDs having diversity in structure. 3D-QSPkR models delivered useful information about the contribution of shape and electrostatic potential on pK(a) and V(d). The study illustrated the significance of structural variables in molecular architecture of NSAIDs especially etodolac for further optimization of ADMET properties with improved therapeutic profile.
(PMID: 22521372)
Comment
Putative Target:

ChEMBL Target ID: 22226
Target Type: UNCHECKED
Pref Name: Unchecked
Confidence: Default value - Target unknown or has yet to be assigned
Relationship Type: Default value - Target has yet to be curated
Categorized Comment
ChEMBL Assay Type: Unassigned

ChEMBL Assay Data Source: Scientific Literature

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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