Compound Detail

CHEMBL1939680

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Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1939680
Phase	Preclinical
Structure Type	MOL
InChI Key	FZCWJSIRPYGSIE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.5

MW (Da)

3.07

ALogP

HBA

HBD

85.6

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	7.07	6.42	85.0	2
Prostaglandin G/H synthase 2 CHEMBL4321	IC50	7.07	7.07	85.0	2
Prostaglandin G/H synthase 1 CHEMBL221	IC50	4.91	4.91	12200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	85.0	nM	7.07	Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells ...	21992176
Prostaglandin G/H synthase 2	IC50	=	85.0	nM	7.07	Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara...	-
Prostaglandin G/H synthase 2	IC50	=	85.0	nM	7.07	In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow...	-
Prostaglandin G/H synthase 2	IC50	=	1700.0	nM	5.77	Inhibition of COX2-mediated PGE2 production in LPS-induced human whole blood aft...	21992176
Prostaglandin G/H synthase 1	IC50	=	12200.0	nM	4.91	Inhibition of platelet COX1-mediated TXB2 production in LPS-induced human whole ...	21992176

PubMed	DOI	Target Context	# Activities
21992176	10.1021/jm200715n	Prostaglandin G/H synthase 2	6
21992176	10.1021/jm200715n	Rattus norvegicus	5
21992176	10.1021/jm200715n	Prostaglandin G/H synthase 1	4
21992176	10.1021/jm200715n	Unchecked	2
21992176	10.1021/jm200715n	Mus musculus	1

Data from ChEMBL 36 via Core Engine