Compound Detail

CHEMBL482480

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O=C(CCc1csc(-c2ccc(O)cc2Cl)n1)Nc1ccccc1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL482480
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCZNZCUMJUQXPA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.9

MW (Da)

4.44

ALogP

HBA

HBD

99.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.0	8.61	1.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	5.92	5.92	1200.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	5.55	5.55	2800.0	1

Parameter	Value	Units	Species
AUC	2.1	microM/hr/mg	Mus musculus
CL	7.3	mL.min-1.kg-1	Mus musculus
Cmax	2140.0	nM	Mus musculus
F	36.0	%	Mus musculus
T1/2	1.6	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1.0	nM	9.0	Displacement of [3H]Niacin from human niacin receptor expressed in CHO cells	18477506
Unchecked	IC50	=	6.0	nM	8.22	Agonist activity at human niacin receptor expressed in CHO cells by GTPgammaS bi...	18477506
Cytochrome P450 2C9	IC50	=	1200.0	nM	5.92	Inhibition of CYP2C9	18477506
Cytochrome P450 2C8	IC50	=	2800.0	nM	5.55	Inhibition of CYP2C8	18477506

PubMed	DOI	Target Context	# Activities
18477506	10.1016/j.bmcl.2008.04.071	Mus musculus	6
18477506	10.1016/j.bmcl.2008.04.071	Unchecked	2
18477506	10.1016/j.bmcl.2008.04.071	Cytochrome P450 2C8	1
18477506	10.1016/j.bmcl.2008.04.071	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine