Compound Detail

CHEMBL175826

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CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL175826
Phase	Preclinical
Structure Type	MOL
InChI Key	SCVTWTWDHRDTKP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.4

MW (Da)

3.36

ALogP

HBA

HBD

64.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclooxygenase-2 CHEMBL4033	IC50	6.39	6.39	410.0	1
Unchecked CHEMBL612545	IC50	6.39	6.39	410.0	2

Parameter	Value	Units	Species
AUC	4277.0	ng.hr.mL-1	Canis lupus familiaris
AUC	4277.0	hr/mL	Canis lupus familiaris
Cmax	1663.26	nM	Canis lupus familiaris
Cmax	1663.26	nM	Canis lupus familiaris
T1/2	13.1	hr	Canis lupus familiaris
T1/2	13.1	hr	Canis lupus familiaris
Tmax	0.8	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	=	410.0	nM	6.39	In vitro inhibitory activity against canine prostaglandin G/H synthase 2.	14684306
Unchecked	IC50	=	410.0	nM	6.39	Inhibition of COX2 in canine whole blood	17126015
Unchecked	IC50	=	410.0	nM	6.39	Inhibition of COX2 in dog whole blood assessed as production of PGE2	18182290

PubMed	DOI	Target Context	# Activities
14684306	10.1016/j.bmcl.2003.10.004	Canis familiaris	5
17126015	10.1016/j.bmcl.2006.11.026	Unchecked	4
18182290	10.1016/j.bmcl.2007.12.025	Canis familiaris	4
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
17126015	10.1016/j.bmcl.2006.11.026	No relevant target	1

Data from ChEMBL 36 via Core Engine