Compound Detail

CHEMBL407368

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Cc1ccc(Nc2c(C)cccc2Cl)c(CC(=O)O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL407368
Phase	Preclinical
Structure Type	MOL
InChI Key	WSKJPVJRMSBMPJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

289.8

MW (Da)

4.33

ALogP

HBA

HBD

49.3

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	7.22	7.22	60.0	1
Prostaglandin G/H synthase 2 CHEMBL4321	IC50	7.03	7.03	94.0	2
Unchecked CHEMBL612545	IC50	6.92	6.92	120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	60.0	nM	7.22	Inhibition of human COX2 for 17 mins pre-incubated before addition of [1-14C]ara...	17434872
Prostaglandin G/H synthase 2	IC50	=	94.0	nM	7.03	Inhibition of mouse COX2 for 17 mins pre-incubated before addition of [1-14C]ara...	17434872
Prostaglandin G/H synthase 2	IC50	=	94.0	nM	7.03	Inhibition of mouse COX2 for 20 mins pre-incubated before addition of [1-14C]ara...	17434872
Unchecked	IC50	=	120.0	nM	6.92	Inhibition of mouse COX2 V349I mutant 20 mins preincubated before addition of [1...	17434872

PubMed	DOI	Target Context	# Activities
17434872	10.1074/jbc.m609883200	Prostaglandin G/H synthase 2	7
17434872	10.1074/jbc.m609883200	Unchecked	5
17434872	10.1074/jbc.m609883200	Prostaglandin G/H synthase 1	1

Data from ChEMBL 36 via Core Engine