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BioAssay: AID 351043

Inhibition of ovine COX2

Chiral tetrahydropyrans were designed and synthesized by allylations of enantiomerically enriched beta-hydroxy ketones followed by iodocyclisations and nucleophilic replacement of iodo group with C(2)H(5)S(-) and SCN-. In vitro COX-1/-2 inhibitory activities and the docking studies of these compounds identify some of them as moderate inhibitors of COX-1 and COX-2 enzymes. ..more
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 Tested Compounds
 Tested Compounds
All(8)
 
 
Active(3)
 
 
Unspecified(5)
 
 
 Tested Substances
 Tested Substances
All(8)
 
 
Active(3)
 
 
Unspecified(5)
 
 
 Related BioAssays
 Related BioAssays
AID: 351043
Data Source: ChEMBL (499072)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-26
Modify Date: 2013-11-16

Data Table ( Complete ):           Active    All
Target
Sequence: RecName: Full=Prostaglandin G/H synthase 2; AltName: Full=Cyclooxygenase-2; Short=COX-2; AltName: Full=PHS II; AltName: Full=Prostaglandin H2 synthase 2; Short=PGH synthase 2; Short=PGHS-2; AltName: Full=Prostaglandin-endoperoxide synthase 2; Flags: Precursor
Description ..   
Protein Family: Animal prostaglandin endoperoxide synthase and related bacterial proteins
Comment ..   

Gene:PTGS2     Related Protein 3D Structures     More BioActivity Data..
BioActive Compounds: 3
Description:
Title: Design, synthesis and evaluation of tetrahydropyran based COX-1/-2 inhibitors.

Abstract: Chiral tetrahydropyrans were designed and synthesized by allylations of enantiomerically enriched beta-hydroxy ketones followed by iodocyclisations and nucleophilic replacement of iodo group with C(2)H(5)S(-) and SCN-. In vitro COX-1/-2 inhibitory activities and the docking studies of these compounds identify some of them as moderate inhibitors of COX-1 and COX-2 enzymes.
(PMID: 18835505)
Comment
Compounds with activity <= 50uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Categorized Comment
ChEMBL Assay Type: Binding

ChEMBL Assay Data Source: Scientific Literature

ChEMBL Target ID: 17100

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
2BEIBinding Efficiency Index(nM)Float
3SEISurface Efficiency Index(nM)Float
4LELigand EfficiencyFloat
5LLELipophilic Ligand EfficiencyFloat
6IC50 activity commentIC50 activity commentString
7IC50 standard flagIC50 standard flagInteger
8IC50 qualifierIC50 qualifierString
9IC50 published valueIC50 published valueFloatμM
10IC50 standard valueIC50 standard valueFloatnM
11IC50 binding domainsIC50 binding domainsString

* Activity Concentration.

Data Table (Concise)
Classification
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