Compound Detail

CHEMBL2170736

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNCc3ccc(O)cc3)C[C@@H]1O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2170736
Phase	Preclinical
Structure Type	MOL
InChI Key	FJWUSMYDQXICMB-FKQPOWTQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.5

MW (Da)

4.02

ALogP

HBA

HBD

71.7

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.16

IC50 1 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	7.16	7.16	70.0	1
Sterol O-acyltransferase 1 CHEMBL2782	IC50	6.52	6.52	300.0	1
Huh-7 CHEMBL614039	EC50	6.22	6.22	600.0	1
Unchecked CHEMBL612545	EC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	70.0	nM	7.16	Neuroprotective activity in tetracycline-stimulated human MC65 cells assessed as...	23025824
Sterol O-acyltransferase 1	IC50	=	300.0	nM	6.52	Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining a...	23025824
Huh-7	EC50	=	600.0	nM	6.22	Induction of ABCA1 mRNA expression in human HuH7 cells after 24 hrs	23025824
Unchecked	EC50	=	1100.0	nM	5.96	Induction of ABCA1 mRNA expression in human MC65 cells after 24 hrs	23025824

PubMed	DOI	Target Context	# Activities
23025824	10.1021/jm3012189	ADMET	3
23025824	10.1021/jm3012189	Sterol O-acyltransferase 1	2
23025824	10.1021/jm3012189	NON-PROTEIN TARGET	1
23025824	10.1021/jm3012189	Huh-7	1
23025824	10.1021/jm3012189	Unchecked	1

Data from ChEMBL 36 via Core Engine