Compound Detail

CHEMBL3349881

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CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3349881
Phase	Preclinical
Structure Type	MOL
InChI Key	PCZOHLXUXFIOCF-QEAVJYPTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.6

MW (Da)

4.20

ALogP

HBA

HBD

72.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	IC50	8.4	8.0833	4.0	3
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247	IC50	7.89	7.89	13.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	IC50	=	4.0	nM	8.4	Incorporation of [14C]- acetate into sterols measured in rat testis.	1992149
Rattus norvegicus	IC50	=	5.0	nM	8.3	Incorporation of [14C]- acetate into sterols measured in rat spleen.	1992149
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	13.0	nM	7.89	Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.	1992149
Rattus norvegicus	IC50	=	28.0	nM	7.55	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