Compound Detail

CHEMBL407109

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Cc1ccc(Nc2c(Cl)cc(Cl)cc2Cl)c(CC(=O)O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL407109
Phase	Preclinical
Structure Type	MOL
InChI Key	UZKUKYXDPJBSFW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.6

MW (Da)

5.33

ALogP

HBA

HBD

49.3

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	7.55	7.55	28.0	1
Prostaglandin G/H synthase 2 CHEMBL4321	IC50	7.48	7.32	33.0	2
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	7.11	7.11	77.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	28.0	nM	7.55	Inhibition of human COX2 for 17 mins pre-incubated before addition of [1-14C]ara...	17434872
Prostaglandin G/H synthase 2	IC50	=	33.0	nM	7.48	Inhibition of mouse COX2 for 17 mins pre-incubated before addition of [1-14C]ara...	17434872
Prostaglandin G/H synthase 2	IC50	=	70.0	nM	7.16	Inhibition of purified mouse COX-2 assessed as inhibition of PGE2-G/PGD2-G forma...	24060487
Prostaglandin G/H synthase 1	IC50	=	77.0	nM	7.11	Inhibition of ovine COX1 for 17 mins pre-incubated before addition of [1-14C]ara...	17434872

PubMed	DOI	Target Context	# Activities
17434872	10.1074/jbc.m609883200	Prostaglandin G/H synthase 2	4
24060487	10.1016/j.bmcl.2013.08.097	Prostaglandin G/H synthase 2	3
17434872	10.1074/jbc.m609883200	Prostaglandin G/H synthase 1	2

Data from ChEMBL 36 via Core Engine