Compound Detail

CHEMBL468204

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CC(C)c1nc(Nc2cc(C(C)(C)C)nn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL468204
Phase	Preclinical
Structure Type	MOL
InChI Key	TZCSCGOSJRDLTA-ANNPTLPBSA-M
Parent Compound	CHEMBL468811
Active Moiety	CHEMBL468811

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

525.6

MW (Da)

4.78

ALogP

HBA

HBD

133.4

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte CHEMBL613362	IC50	8.72	8.72	1.9	1
L6 CHEMBL614793	IC50	8.31	8.31	4.9	1
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247	IC50	7.91	7.91	12.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte	IC50	=	1.9	nM	8.72	Inhibition of cholesterol synthesis in rat hepatocytes assessed as incorporation...	18412317
L6	IC50	=	4.9	nM	8.31	Inhibition of cholesterol synthesis in rat L6 cells assessed as incorporation of...	18412317
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	12.4	nM	7.91	Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-...	18412317

PubMed	DOI	Target Context	# Activities
18412317	10.1021/jm800001n	L6	2
18412317	10.1021/jm800001n	3-hydroxy-3-methylglutaryl-coenzyme A reductase	1
18412317	10.1021/jm800001n	Hepatocyte	1
18412317	10.1021/jm800001n	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine