Compound Detail

CHEMBL539663

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CCC(C)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL539663
Phase	Preclinical
Structure Type	MOL
InChI Key	BHAFHAMADYHYPJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

373.4

MW (Da)

3.78

ALogP

HBA

HBD

72.0

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	8.7	7.77	2.0	3
Prostaglandin G/H synthase 1 CHEMBL221	IC50	4.21	4.21	62000.0	1

Parameter	Value	Units	Species
CL	10.0	mL.min-1.kg-1	Rattus norvegicus
F	107.0	%	Rattus norvegicus
T1/2	9.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	2.0	nM	8.7	Inhibition of human COX2 expressed in african green monkey COS cells assessed as...	19520573
Prostaglandin G/H synthase 2	IC50	=	12.0	nM	7.92	Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as...	19520573
Prostaglandin G/H synthase 2	IC50	=	206.0	nM	6.69	Inhibition of COX2 in human whole blood assessed as inhibition of lipopolysaccha...	19520573
Prostaglandin G/H synthase 1	IC50	=	62000.0	nM	4.21	Inhibition of COX1 in human whole blood assessed as inhibition of lipopolysaccha...	19520573

PubMed	DOI	Target Context	# Activities
19520573	10.1016/j.bmcl.2009.02.085	Rattus norvegicus	5
19520573	10.1016/j.bmcl.2009.02.085	Prostaglandin G/H synthase 1	3
19520573	10.1016/j.bmcl.2009.02.085	Prostaglandin G/H synthase 2	3
19520573	10.1016/j.bmcl.2009.02.085	Unchecked	3
19520573	10.1016/j.bmcl.2009.02.085	ADMET	1

Data from ChEMBL 36 via Core Engine