Compound Detail

CHEMBL1163189

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CCCc1cc(OC)c(OCC(=O)OC)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1163189
Phase	Preclinical
Structure Type	MOL
InChI Key	NDTAPNIMCDZKDD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.3

MW (Da)

1.91

ALogP

HBA

HBD

65.0

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402	IC50	7.4	6.305	39.8	2
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL1163121	IC50	4.18	4.18	66500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	39.81	nM	7.4	Inhibition of human HMG-CoA reductase after 30 mins	25311563
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	6110.0	nM	5.21	Inhibition of human HMG-CoA reductase activity using NADPH by spectrophotometric...	25311563
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	66500.0	nM	4.18	Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry	20576575

PubMed	DOI	Target Context	# Activities
20576575	10.1016/j.bmc.2010.04.096	Mus musculus	16
25311563	10.1016/j.bmc.2014.09.022	Mus musculus	12
25311563	10.1016/j.bmc.2014.09.022	3-hydroxy-3-methylglutaryl-coenzyme A reductase	2
20576575	10.1016/j.bmc.2010.04.096	3-hydroxy-3-methylglutaryl-coenzyme A reductase	1

Data from ChEMBL 36 via Core Engine