Compound Detail

CHEMBL595838

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NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL595838
Phase	Preclinical
Structure Type	MOL
InChI Key	LCBYKMOZFZMSHI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.4

MW (Da)

0.90

ALogP

HBA

HBD

106.3

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL4321	IC50	6.21	6.21	610.0	1
RAW264.7 CHEMBL612557	IC50	6.21	6.21	610.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.04	4.925	9100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	610.0	nM	6.21	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	20004572
Prostaglandin G/H synthase 2	IC50	=	610.0	nM	6.21	Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced ...	24656662
Prostaglandin G/H synthase 2	IC50	=	9100.0	nM	5.04	Inhibition of human recombinant COX-2 assessed as decrease in PGH2 production us...	24656662
Prostaglandin G/H synthase 2	IC50	=	15620.0	nM	4.81	Inhibition of COX2 assessed as PGF2alpha level by EIA	20004572

PubMed	DOI	Target Context	# Activities
20004572	10.1016/j.bmcl.2009.11.067	RAW264.7	2
24656662	10.1016/j.bmcl.2014.02.074	Prostaglandin G/H synthase 2	2
20004572	10.1016/j.bmcl.2009.11.067	Prostaglandin G/H synthase 2	1
20004572	10.1016/j.bmcl.2009.11.067	ADMET	1
24656662	10.1016/j.bmcl.2014.02.074	RAW264.7	1
24656662	10.1016/j.bmcl.2014.02.074	Prostaglandin G/H synthase 1	1
24656662	10.1016/j.bmcl.2014.02.074	Unchecked	1

Data from ChEMBL 36 via Core Engine