Compound Detail

CHEMBL1782557

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COc1ccccc1CNC(=O)c1nc(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C1CC1.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1782557
Phase	Preclinical
Structure Type	MOL
InChI Key	QLVLSVATFMKSSI-HLUKFBSCSA-M
Parent Compound	CHEMBL1789706
Active Moiety	CHEMBL1789706

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

525.6

MW (Da)

3.48

ALogP

HBA

HBD

133.9

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte CHEMBL613362	IC50	10.0	10.0	0.1	1
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247	IC50	8.15	8.15	7.0	1
L6 CHEMBL614793	IC50	4.97	4.97	10700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte	IC50	=	0.1	nM	10.0	Inhibition of cholesterol synthesis in rat hepatocytes assessed as reduction of ...	21183342
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	7.0	nM	8.15	Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14...	21183342
L6	IC50	=	10700.0	nM	4.97	Inhibition of cholesterol synthesis in rat L6 cells assessed as reduction of [14...	21183342

PubMed	DOI	Target Context	# Activities
21183342	10.1016/j.bmcl.2010.11.103	L6	2
21183342	10.1016/j.bmcl.2010.11.103	3-hydroxy-3-methylglutaryl-coenzyme A reductase	1
21183342	10.1016/j.bmcl.2010.11.103	Hepatocyte	1
21183342	10.1016/j.bmcl.2010.11.103	No relevant target	1

Data from ChEMBL 36 via Core Engine