Compound Detail

CHEMBL4792916

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COc1ccccc1/C=N/NC(=O)c1cc2cc(Nc3cc(C)nc4c(OC)cccc34)ccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4792916
Phase	Preclinical
Structure Type	MOL
InChI Key	QLNUODXZCZHDGS-MUFRIFMGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.5

MW (Da)

5.55

ALogP

HBA

HBD

100.6

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.68	5.68	2100.0	1
QGY-7703 CHEMBL4296490	IC50	5.47	5.47	3400.0	1
SMMC-7721 CHEMBL613831	IC50	5.34	5.34	4580.0	1
L02 CHEMBL4296457	IC50	5.29	5.29	5170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	2100.0	nM	5.68	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	32717483
QGY-7703	IC50	=	3400.0	nM	5.47	Antiproliferative activity against human QGY-7703 cells assessed as reduction in...	32717483
SMMC-7721	IC50	=	4580.0	nM	5.34	Antiproliferative activity against human SMMC-7721 cells assessed as reduction i...	32717483
L02	IC50	=	5170.0	nM	5.29	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