Compound Detail

CHEMBL4472312

Enter ChEMBL ID:

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

COc1cc(/C=C2\CN(C)C/C(=C\c3cccnc3)C2=O)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4472312
Phase	Preclinical
Structure Type	MOL
InChI Key	QYXOYHGIXMQOIT-YPOGWSRFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.4

MW (Da)

3.09

ALogP

HBA

HBD

60.9

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
QGY-7703 CHEMBL4296490	IC50	5.37	5.37	4300.0	1
HepG2 CHEMBL395	IC50	5.02	5.02	9520.0	1
Unchecked CHEMBL612545	IC50	4.95	4.95	11330.0	1
L02 CHEMBL4296457	IC50	4.84	4.84	14370.0	1
SMMC-7721 CHEMBL613831	IC50	4.69	4.69	20420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
QGY-7703	IC50	=	4300.0	nM	5.37	Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability...	30771605
HepG2	IC50	=	9520.0	nM	5.02	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	30771605
Unchecked	IC50	=	11330.0	nM	4.95	Cytotoxicity against human HHL5 cells assessed as reduction in cell viability in...	30771605
L02	IC50	=	14370.0	nM	4.84	Cytotoxicity against human LO2 cells assessed as reduction in cell viability inc...	30771605
SMMC-7721	IC50	=	20420.0	nM	4.69	Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit...	30771605

PubMed	DOI	Target Context	# Activities
30771605	10.1016/j.ejmech.2019.02.020	RAW264.7	3
30771605	10.1016/j.ejmech.2019.02.020	HepG2	1
30771605	10.1016/j.ejmech.2019.02.020	QGY-7703	1
30771605	10.1016/j.ejmech.2019.02.020	SMMC-7721	1
30771605	10.1016/j.ejmech.2019.02.020	Unchecked	1
30771605	10.1016/j.ejmech.2019.02.020	L02	1

Data from ChEMBL 36 via Core Engine