Compound Detail

CHEMBL482481

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(CC(=O)NC1=C(C(=O)O)CCCC1)c1csc(-c2ccc(O)cc2Cl)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL482481
Phase	Preclinical
Structure Type	MOL
InChI Key	XASWVYZEEHXQCU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.9

MW (Da)

4.69

ALogP

HBA

HBD

99.5

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.7	8.225	2.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	5.29	5.29	5100.0	1

Parameter	Value	Units	Species
AUC	71.6	microM/hr/mg	Mus musculus
CL	0.3	mL.min-1.kg-1	Mus musculus
Cmax	11300.0	nM	Mus musculus
F	54.0	%	Mus musculus
T1/2	6.1	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2.0	nM	8.7	Displacement of [3H]Niacin from human niacin receptor expressed in CHO cells	18477506
Unchecked	IC50	=	18.0	nM	7.75	Agonist activity at human niacin receptor expressed in CHO cells by GTPgammaS bi...	18477506
Cytochrome P450 2C9	IC50	=	5100.0	nM	5.29	Inhibition of CYP2C9	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	No relevant target	2
18477506	10.1016/j.bmcl.2008.04.071	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine