Compound Detail

CHEMBL1086104

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Cc1c(CC(C)C(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1086104
Phase	Preclinical
Structure Type	MOL
InChI Key	XUZKZJUMJQXACN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.4

MW (Da)

3.40

ALogP

HBA

HBD

104.5

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.22

EC50 1 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adipocyte CHEMBL614658	IC50	7.22	7.22	60.0	1
Hydroxycarboxylic acid receptor 2 CHEMBL3785	IC50	7.11	7.11	77.0	1
Hydroxycarboxylic acid receptor 2 CHEMBL3785	EC50	5.96	5.96	1100.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.66	4.66	22000.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	4.47	4.47	34000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adipocyte	IC50	=	60.0	nM	7.22	Inhibition of lipolysis in human adipocytes assessed as free glycerol level	20452209
Hydroxycarboxylic acid receptor 2	IC50	=	77.0	nM	7.11	Displacement of [3H]niacin from GRP109A receptor	20452209
Hydroxycarboxylic acid receptor 2	EC50	=	1100.0	nM	5.96	Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum	20452209
Cytochrome P450 2C9	IC50	=	22000.0	nM	4.66	Inhibition of CYP2C9 in human liver microsomes	20452209
Cytochrome P450 2C8	IC50	=	34000.0	nM	4.47	Inhibition of CYP2C8 in human liver microsomes	20452209

PubMed	DOI	Target Context	# Activities
20452209	10.1016/j.bmcl.2010.04.013	Hydroxycarboxylic acid receptor 2	3
20452209	10.1016/j.bmcl.2010.04.013	Cytochrome P450 2C9	1
20452209	10.1016/j.bmcl.2010.04.013	Cytochrome P450 2C8	1
20452209	10.1016/j.bmcl.2010.04.013	Adipocyte	1

Data from ChEMBL 36 via Core Engine