Compound Detail

CHEMBL5272794

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CC(C)=CCc1ccc(O)c([C@@]2(O)c3c(O)cc(C)cc3C(=O)C2(C)C)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5272794
Phase	Preclinical
Structure Type	MOL
InChI Key	JIIKZACQDAPJRU-QHCPKHFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.5

MW (Da)

4.08

ALogP

HBA

HBD

98.0

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sterol O-acyltransferase 2 CHEMBL3879854	IC50	5.32	5.32	4800.0	1
Sterol O-acyltransferase 2 CHEMBL4465	IC50	5.1	5.1	8000.0	1
Sterol O-acyltransferase 1 CHEMBL3879850	IC50	5.06	5.06	8800.0	1
Sterol O-acyltransferase 1 CHEMBL2782	IC50	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sterol O-acyltransferase 2	IC50	=	4800.0	nM	5.32	Inhibition of african green monkey SAOT2 in CHO cells assessed as reduction chol...	36473091
Sterol O-acyltransferase 2	IC50	=	8000.0	nM	5.1	Inhibition of human SOAT2 expressed in mouse AC29 cells	36473091
Sterol O-acyltransferase 1	IC50	=	8800.0	nM	5.06	Inhibition of african green monkey SOAT1 expressed in CHO cells assessed as redu...	36473091
Sterol O-acyltransferase 1	IC50	=	12000.0	nM	4.92	Inhibition of human SOAT1 expressed in mouse AC29 cells	36473091

PubMed	DOI	Target Context	# Activities
36473091	10.1021/acs.jmedchem.2c01265	Sterol O-acyltransferase 1	2
36473091	10.1021/acs.jmedchem.2c01265	Sterol O-acyltransferase 2	2
36473091	10.1021/acs.jmedchem.2c01265	Unchecked	2

Data from ChEMBL 36 via Core Engine