Compound Detail

CHEMBL3349878

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CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3349878
Phase	Preclinical
Structure Type	MOL
InChI Key	VVRPOCPLIUDBSA-CNZCJKERSA-M
Parent Compound	CHEMBL1487
Active Moiety	CHEMBL1487

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

558.6

MW (Da)

6.31

ALogP

HBA

HBD

111.8

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247	IC50	8.12	8.12	7.5	1
Rattus norvegicus CHEMBL376	IC50	7.54	7.4633	29.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	7.5	nM	8.12	Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.	1992149
Rattus norvegicus	IC50	=	29.0	nM	7.54	Incorporation of [14C]- acetate into sterols measured in rat spleen.	1992149
Rattus norvegicus	IC50	=	36.0	nM	7.44	Incorporation of [14C]- acetate into sterols measured in rat testis.	1992149
Rattus norvegicus	IC50	=	39.0	nM	7.41	Incorporation of [14C]- acetate into sterols measured in rat liver.	1992149

PubMed	DOI	Target Context	# Activities
1992149	10.1021/jm00105a071	Rattus norvegicus	3
1992149	10.1021/jm00105a071	NON-PROTEIN TARGET	2
1992149	10.1021/jm00105a071	No relevant target	1
1992149	10.1021/jm00105a071	3-hydroxy-3-methylglutaryl-coenzyme A reductase	1

Data from ChEMBL 36 via Core Engine