Compound Detail

CHEMBL1939668

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Cc1c(CC(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1939668
Phase	Preclinical
Structure Type	MOL
InChI Key	COBPUIABHPLUMD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.5

MW (Da)

3.15

ALogP

HBA

HBD

117.7

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	7.37	7.37	43.0	1
Prostaglandin G/H synthase 2 CHEMBL4321	IC50	7.37	7.37	43.0	2
Molecular identity unknown CHEMBL612546	IC50	5.85	5.85	1412.5	1
Aorta CHEMBL613606	IC50	5.76	5.76	1737.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	43.0	nM	7.37	Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells ...	21992176
Prostaglandin G/H synthase 2	IC50	=	43.0	nM	7.37	Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara...	-
Prostaglandin G/H synthase 2	IC50	=	43.0	nM	7.37	In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow...	-
Molecular identity unknown	IC50	=	1412.54	nM	5.85	Vasorelaxing effect in Wistar rat thoracic aorta ring assessed as reduction of K...	-
Aorta	IC50	=	1737.8	nM	5.76	Vasorelaxation activity against KCl-induced contraction in isolated Wistar rat t...	21992176

PubMed	DOI	Target Context	# Activities
21992176	10.1021/jm200715n	Prostaglandin G/H synthase 2	5
21992176	10.1021/jm200715n	Aorta	3
21992176	10.1021/jm200715n	Prostaglandin G/H synthase 1	2
21992176	10.1021/jm200715n	Unchecked	1

Data from ChEMBL 36 via Core Engine