Compound Detail

CHEMBL4791147

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COc1cccc2c(Nc3ccc4[nH]c(C(=O)N/N=C/c5cccc(C)c5)cc4c3)cc(C)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4791147
Phase	Preclinical
Structure Type	MOL
InChI Key	MXMNRWCUFGBJGT-MUFRIFMGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.5

MW (Da)

5.85

ALogP

HBA

HBD

91.4

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
QGY-7703 CHEMBL4296490	IC50	5.76	5.76	1740.0	1
HepG2 CHEMBL395	IC50	5.54	5.54	2920.0	1
L02 CHEMBL4296457	IC50	5.5	5.5	3160.0	1
SMMC-7721 CHEMBL613831	IC50	5.5	5.5	3140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
QGY-7703	IC50	=	1740.0	nM	5.76	Antiproliferative activity against human QGY-7703 cells assessed as reduction in...	32717483
HepG2	IC50	=	2920.0	nM	5.54	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	32717483
SMMC-7721	IC50	=	3140.0	nM	5.5	Antiproliferative activity against human SMMC-7721 cells assessed as reduction i...	32717483
L02	IC50	=	3160.0	nM	5.5	Cytotoxicity against human L02 cells assessed as reduction in cell viability inc...	32717483

PubMed	DOI	Target Context	# Activities
32717483	10.1016/j.ejmech.2020.112608	HepG2	1
32717483	10.1016/j.ejmech.2020.112608	QGY-7703	1
32717483	10.1016/j.ejmech.2020.112608	SMMC-7721	1
32717483	10.1016/j.ejmech.2020.112608	L02	1

Data from ChEMBL 36 via Core Engine