Compound Detail

CHEMBL4799898

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COc1cccc2c(Nc3ccc4[nH]c(C(=O)N/N=C/c5ccccc5Cl)cc4c3)cc(C)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4799898
Phase	Preclinical
Structure Type	MOL
InChI Key	UXHSZXGMIBIPKR-WKULSOCRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.0

MW (Da)

6.19

ALogP

HBA

HBD

91.4

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	6.01	6.01	980.0	1
QGY-7703 CHEMBL4296490	IC50	5.97	5.97	1060.0	1
HepG2 CHEMBL395	IC50	5.91	5.91	1240.0	1
L02 CHEMBL4296457	IC50	5.43	5.43	3680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	980.0	nM	6.01	Antiproliferative activity against human SMMC-7721 cells assessed as reduction i...	32717483
QGY-7703	IC50	=	1060.0	nM	5.97	Antiproliferative activity against human QGY-7703 cells assessed as reduction in...	32717483
HepG2	IC50	=	1240.0	nM	5.91	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	32717483
L02	IC50	=	3680.0	nM	5.43	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