Compound Detail

CHEMBL399771

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CNC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n1C(C)C.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL399771
Phase	Preclinical
Structure Type	MOL
InChI Key	UBGBGULTJXVWEK-HLUKFBSCSA-M
Parent Compound	CHEMBL1207364
Active Moiety	CHEMBL1207364

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.6

MW (Da)

4.42

ALogP

HBA

HBD

111.8

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte CHEMBL613362	IC50	8.92	8.92	1.2	1
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402	IC50	8.06	8.06	8.8	1
Unchecked CHEMBL612545	IC50	5.28	5.28	5300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte	IC50	=	1.2	nM	8.92	Inhibition of cholesterol synthesis in rat hepatocyte	17574412
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	8.8	nM	8.06	Inhibition of HMG-CoA reductase	17574412
Unchecked	IC50	=	5300.0	nM	5.28	Inhibition of cholesterol synthesis in rat myocyte	17574412

PubMed	DOI	Target Context	# Activities
17574412	10.1016/j.bmcl.2007.05.096	Unchecked	2
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	Mus musculus	1

Data from ChEMBL 36 via Core Engine