Compound Detail

CHEMBL46450

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CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL46450
Phase	Preclinical
Structure Type	MOL
InChI Key	WUUHIJKNNRVBCV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.6

MW (Da)

6.37

ALogP

HBA

HBD

68.2

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.92	7.405	12.0	2
Acyl-CoA:cholesterol acyltransferase CHEMBL6141	IC50	7.92	7.405	12.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acyl-CoA:cholesterol acyltransferase	IC50	=	12.0	nM	7.92	Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabb...	8496931
Unchecked	IC50	=	12.0	nM	7.92	Inhibition of cholesterol fed rabbit aortic SOAT using [1-14C]oleoyl-CoA as subs...	36473091
Acyl-CoA:cholesterol acyltransferase	IC50	=	130.0	nM	6.89	Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabb...	8496931
Unchecked	IC50	=	130.0	nM	6.89	Inhibition of rabbit intestinal microsomal SOAT using [1-14C]oleoyl-CoA as subst...	36473091

PubMed	DOI	Target Context	# Activities
8496931	10.1021/jm00063a014	Acyl-CoA:cholesterol acyltransferase	2
8496931	10.1021/jm00063a014	Rattus norvegicus	2
36473091	10.1021/acs.jmedchem.2c01265	Unchecked	2
36473091	10.1021/acs.jmedchem.2c01265	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine