Compound Detail

CHEMBL4782538

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COc1cccc(/C=N/NC(=O)c2cc3cc(Nc4cc(C)nc5c(OC)cccc45)ccc3[nH]2)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4782538
Phase	Preclinical
Structure Type	MOL
InChI Key	ASHURHYVRFZODB-OKCVXOCRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

509.6

MW (Da)

5.56

ALogP

HBA

HBD

109.9

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.96	5.96	1090.0	1
QGY-7703 CHEMBL4296490	IC50	5.71	5.71	1960.0	1
L02 CHEMBL4296457	IC50	5.55	5.55	2790.0	1
SMMC-7721 CHEMBL613831	IC50	5.31	5.31	4890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	1090.0	nM	5.96	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	32717483
QGY-7703	IC50	=	1960.0	nM	5.71	Antiproliferative activity against human QGY-7703 cells assessed as reduction in...	32717483
L02	IC50	=	2790.0	nM	5.55	Cytotoxicity against human L02 cells assessed as reduction in cell viability inc...	32717483
SMMC-7721	IC50	=	4890.0	nM	5.31	Antiproliferative activity against human SMMC-7721 cells assessed as reduction i...	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