Compound Detail

CHEMBL250088

Enter ChEMBL ID:

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

COc1cccc(NC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)c1.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL250088
Phase	Preclinical
Structure Type	MOL
InChI Key	LEROUQOUKLKYIV-CNZCJKERSA-M
Parent Compound	CHEMBL1206219
Active Moiety	CHEMBL1206219

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

606.7

MW (Da)

6.46

ALogP

HBA

HBD

121.0

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte CHEMBL613362	IC50	9.52	9.52	0.3	1
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402	IC50	8.18	8.18	6.6	1
Unchecked CHEMBL612545	IC50	7.3	7.3	50.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte	IC50	=	0.3	nM	9.52	Inhibition of cholesterol synthesis in rat hepatocyte	17574412
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	6.6	nM	8.18	Inhibition of HMG-CoA reductase	17574412
Unchecked	IC50	=	50.0	nM	7.3	Inhibition of cholesterol synthesis in rat myocyte	17574412

PubMed	DOI	Target Context	# Activities
17574412	10.1016/j.bmcl.2007.05.096	3-hydroxy-3-methylglutaryl-coenzyme A reductase	1
17574412	10.1016/j.bmcl.2007.05.096	Hepatocyte	1
17574412	10.1016/j.bmcl.2007.05.096	Unchecked	1
17574412	10.1016/j.bmcl.2007.05.096	Mus musculus	1

Data from ChEMBL 36 via Core Engine