Compound Detail

CHEMBL4779087

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COc1ccc(/C=N/NC(=O)c2cc3cc(Nc4cc(C)nc5c(OC)cccc45)ccc3[nH]2)c(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4779087
Phase	Preclinical
Structure Type	MOL
InChI Key	AMWCRMUQDUWASB-WCMJOSRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

539.6

MW (Da)

5.57

ALogP

HBA

HBD

119.1

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
QGY-7703 CHEMBL4296490	IC50	5.42	5.42	3780.0	1
HepG2 CHEMBL395	IC50	5.2	5.2	6320.0	1
SMMC-7721 CHEMBL613831	IC50	5.07	5.07	8430.0	1
L02 CHEMBL4296457	IC50	4.86	4.86	13670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
QGY-7703	IC50	=	3780.0	nM	5.42	Antiproliferative activity against human QGY-7703 cells assessed as reduction in...	32717483
HepG2	IC50	=	6320.0	nM	5.2	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	32717483
SMMC-7721	IC50	=	8430.0	nM	5.07	Antiproliferative activity against human SMMC-7721 cells assessed as reduction i...	32717483
L02	IC50	=	13670.0	nM	4.86	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