Compound Detail

CHEMBL482206

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CS(=O)(=O)c1cccc(C#Cc2ccc(=O)n(C(F)F)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL482206
Phase	Preclinical
Structure Type	MOL
InChI Key	GQVVZLVISZVVHX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.3

MW (Da)

2.05

ALogP

HBA

HBD

56.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.5	5.5	3200.0	2
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.43	5.43	3700.0	1
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	4.49	4.49	32400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	3200.0	nM	5.5	Inhibition of potato LOX5	19136259
Unchecked	IC50	=	3200.0	nM	5.5	Inhibition of potato tuber 5LOX by polarographic method	20045317
Prostaglandin G/H synthase 2	IC50	=	3700.0	nM	5.43	Inhibition of human recombinant COX2 by enzyme immuno assay	19136259
Prostaglandin G/H synthase 1	IC50	=	32400.0	nM	4.49	Inhibition of ovine COX1 by enzyme immuno assay	19136259

PubMed	DOI	Target Context	# Activities
19136259	10.1016/j.bmcl.2008.12.066	Rattus norvegicus	1
19136259	10.1016/j.bmcl.2008.12.066	Unchecked	1
19136259	10.1016/j.bmcl.2008.12.066	Prostaglandin G/H synthase 2	1
19136259	10.1016/j.bmcl.2008.12.066	Prostaglandin G/H synthase 1	1
20045317	10.1016/j.bmcl.2009.12.047	Unchecked	1

Data from ChEMBL 36 via Core Engine