Compound Detail

CHEMBL286812

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CC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL286812
Phase	Preclinical
Structure Type	MOL
InChI Key	GYFQLJRMPAKHQL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.4

MW (Da)

4.82

ALogP

HBA

HBD

47.1

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sterol O-acyltransferase 1 CHEMBL285	IC50	7.12	7.12	75.0	1
Sterol O-acyltransferase 1 CHEMBL2782	IC50	6.37	6.37	430.0	1
Acyl-CoA:cholesterol acyltransferase CHEMBL6141	IC50	5.46	5.445	3500.0	2

Parameter	Value	Units	Species
Cmax	300.0	nM	Oryctolagus cuniculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sterol O-acyltransferase 1	IC50	=	75.0	nM	7.12	In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat li...	8691472
Sterol O-acyltransferase 1	IC50	=	430.0	nM	6.37	Inhibitory concentration was evaluated as concentration required to inhibit 50% ...	8691472
Acyl-CoA:cholesterol acyltransferase	IC50	=	3500.0	nM	5.46	Inhibitory concentration was evaluated as concentration required to inhibit 50% ...	8691472
Acyl-CoA:cholesterol acyltransferase	IC50	=	3700.0	nM	5.43	Inhibitory concentration was evaluated as concentration required to inhibit 50% ...	8691472

PubMed	DOI	Target Context	# Activities
8691472	10.1021/jm9505876	Sterol O-acyltransferase 1	2
8691472	10.1021/jm9505876	Acyl-CoA:cholesterol acyltransferase	2
8691472	10.1021/jm9505876	Oryctolagus cuniculus	1

Data from ChEMBL 36 via Core Engine