Compound Detail

CHEMBL47095

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CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL47095
Phase	Preclinical
Structure Type	MOL
InChI Key	NQZTZGNLFLQHKG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.6

MW (Da)

5.81

ALogP

HBA

HBD

68.2

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.06	6.93	88.0	2
Acyl-CoA:cholesterol acyltransferase CHEMBL6141	IC50	7.06	6.93	88.0	2
Acetyl-CoA acetyltransferase, mitochondrial CHEMBL2616	IC50	7.01	7.01	97.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acyl-CoA:cholesterol acyltransferase	IC50	=	88.0	nM	7.06	Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabb...	8496931
Unchecked	IC50	=	88.0	nM	7.06	Inhibition of rabbit intestinal microsomal SOAT using [1-14C]oleoyl-CoA as subst...	36473091
Acetyl-CoA acetyltransferase, mitochondrial	IC50	=	97.0	nM	7.01	Inhibition of ACAT1 (unknown origin)	38569434
Acyl-CoA:cholesterol acyltransferase	IC50	=	160.0	nM	6.8	Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabb...	8496931
Unchecked	IC50	=	160.0	nM	6.8	Inhibition of cholesterol fed rabbit aortic SOAT using [1-14C]oleoyl-CoA as subs...	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
38569434	10.1016/j.ejmech.2024.116333	Acetyl-CoA acetyltransferase, mitochondrial	1

Data from ChEMBL 36 via Core Engine