Compound Detail

CHEMBL418776

Enter ChEMBL ID:

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

CC[C@H](C)C(=O)O[C@@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@H](O)CC(=O)[O-])C21.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL418776
Phase	Preclinical
Structure Type	MOL
InChI Key	LXZBFUBRYYVRQJ-TXRYZBEZSA-M
Parent Compound	CHEMBL1207599
Active Moiety	CHEMBL1207599

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.6

MW (Da)

3.72

ALogP

HBA

HBD

104.1

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247	IC50	8.4	8.4	4.0	1
Homo sapiens CHEMBL372	IC50	7.73	7.73	18.8	1
Rattus norvegicus CHEMBL376	IC50	6.84	6.84	146.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	4.0	nM	8.4	The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase...	1895299
Homo sapiens	IC50	=	18.8	nM	7.73	The compound was tested for inhibition of Cholesterol synthesis from [14C]- Acet...	1895299
Rattus norvegicus	IC50	=	146.0	nM	6.84	The compound was tested for inhibition of Cholesterol synthesis from [14C]- Acet...	1895299

PubMed	DOI	Target Context	# Activities
1895299	10.1021/jm00113a019	Rattus norvegicus	3
1895299	10.1021/jm00113a019	3-hydroxy-3-methylglutaryl-coenzyme A reductase	1
1895299	10.1021/jm00113a019	Homo sapiens	1
1895299	10.1021/jm00113a019	Unchecked	1

Data from ChEMBL 36 via Core Engine