Compound Detail

CHEMBL2391054

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Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2391054
Phase	Preclinical
Structure Type	MOL
InChI Key	IGZRBPKGKADYLT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

3.87

ALogP

HBA

HBD

62.9

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL4321	IC50	7.89	7.89	13.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.89	5.89	1300.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	4.3	4.3	50500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	13.0	nM	7.89	Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE...	23680444
Prostaglandin G/H synthase 2	IC50	=	1300.0	nM	5.89	Inhibition of monocyte COX2 in human whole blood assessed as inhibition of LPS-i...	23680444
Prostaglandin G/H synthase 1	IC50	=	50500.0	nM	4.3	Inhibition of platelet COX1 in human whole blood assessed as inhibition of serum...	23680444

PubMed	DOI	Target Context	# Activities
23680444	10.1016/j.bmc.2013.04.031	Mus musculus	5
23680444	10.1016/j.bmc.2013.04.031	Prostaglandin G/H synthase 2	3
23680444	10.1016/j.bmc.2013.04.031	Unchecked	2
23680444	10.1016/j.bmc.2013.04.031	Prostaglandin G/H synthase 1	2

Data from ChEMBL 36 via Core Engine