Compound Detail

CHEMBL366992

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CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL366992
Phase	Preclinical
Structure Type	MOL
InChI Key	QOFWVSLHQWUEEX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.3

MW (Da)

3.50

ALogP

HBA

HBD

64.8

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclooxygenase-2 CHEMBL4033	IC50	6.62	6.62	240.0	1
Unchecked CHEMBL612545	IC50	6.55	5.635	280.0	2
Prostaglandin G/H synthase 1 CHEMBL4133	IC50	4.55	4.55	27900.0	1

Parameter	Value	Units	Species
AUC	4817.0	ng.hr.mL-1	Canis lupus familiaris
Cmax	1401.36	nM	Canis lupus familiaris
T1/2	17.5	hr	Canis lupus familiaris
Tmax	0.8	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclooxygenase-2	IC50	=	240.0	nM	6.62	In vitro inhibitory activity against canine prostaglandin G/H synthase 2.	14684306
Unchecked	IC50	=	280.0	nM	6.55	Inhibition of COX2 in dog whole blood assessed as production of PGE2	18182290
Unchecked	IC50	=	19200.0	nM	4.72	Inhibition of COX1 in dog whole blood assessed as production of TBX2 by EIA	18182290
Prostaglandin G/H synthase 1	IC50	=	27900.0	nM	4.55	In vitro inhibitory activity against canine prostaglandin G/H synthase 1.	14684306

PubMed	DOI	Target Context	# Activities
14684306	10.1016/j.bmcl.2003.10.004	Canis familiaris	5
18182290	10.1016/j.bmcl.2007.12.025	Unchecked	3
14684306	10.1016/j.bmcl.2003.10.004	Prostaglandin G/H synthase 1	1
14684306	10.1016/j.bmcl.2003.10.004	Cyclooxygenase-2	1
14684306	10.1016/j.bmcl.2003.10.004	Unchecked	1

Data from ChEMBL 36 via Core Engine