Compound Detail

CHEMBL252854

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CC(C)c1c(S(=O)(=O)Nc2cccc(O)c2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL252854
Phase	Preclinical
Structure Type	MOL
InChI Key	YABRRLWGFVDJNE-CNZCJKERSA-M
Parent Compound	CHEMBL1206233
Active Moiety	CHEMBL1206233

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

628.7

MW (Da)

5.71

ALogP

HBA

HBD

149.1

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte CHEMBL613362	IC50	9.4	9.4	0.4	1
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247	IC50	8.03	8.03	9.4	1
L6 CHEMBL614793	IC50	5.6	5.6	2500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte	IC50	=	0.4	nM	9.4	Inhibition of cholesterol synthesis in rat hepatocyte	18155906
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	9.4	nM	8.03	Inhibition of rat microsomal HMGCoA reductase	18155906
L6	IC50	=	2500.0	nM	5.6	Inhibition of cholesterol synthesis in rat L6 myocyte	18155906

PubMed	DOI	Target Context	# Activities
18155906	10.1016/j.bmcl.2007.11.124	Hepatocyte	2
18155906	10.1016/j.bmcl.2007.11.124	3-hydroxy-3-methylglutaryl-coenzyme A reductase	1
18155906	10.1016/j.bmcl.2007.11.124	L6	1
18155906	10.1016/j.bmcl.2007.11.124	Mus musculus	1

Data from ChEMBL 36 via Core Engine