Compound Detail

CHEMBL550126

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CCCCOc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL550126
Phase	Preclinical
Structure Type	MOL
InChI Key	KBPIAEVSGWRJLE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.4

MW (Da)

3.74

ALogP

HBA

HBD

69.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	7.67	7.235	21.5	2
Prostaglandin G/H synthase 1 CHEMBL221	IC50	4.76	4.76	17410.0	1

Parameter	Value	Units	Species
CL	24.0	mL.min-1.kg-1	Rattus norvegicus
F	84.0	%	Rattus norvegicus
T1/2	4.2	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	21.5	nM	7.67	Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as...	19520573
Prostaglandin G/H synthase 2	IC50	=	158.0	nM	6.8	Inhibition of COX2 in human whole blood assessed as inhibition of lipopolysaccha...	19520573
Prostaglandin G/H synthase 1	IC50	=	17410.0	nM	4.76	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	8
19520573	10.1016/j.bmcl.2009.02.085	Unchecked	2
19520573	10.1016/j.bmcl.2009.02.085	Prostaglandin G/H synthase 1	2
19520573	10.1016/j.bmcl.2009.02.085	Prostaglandin G/H synthase 2	2
19520573	10.1016/j.bmcl.2009.02.085	ADMET	1

Data from ChEMBL 36 via Core Engine