Compound Detail

CHEMBL4473124

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CNC(=O)c1nc(-c2ccc(OC)c(O)c2)cc2c1[nH]c(=O)n2-c1cc(OC)c(OC)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4473124
Phase	Preclinical
Structure Type	MOL
InChI Key	ZUADZBMCYCXKAR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.5

MW (Da)

2.48

ALogP

HBA

HBD

136.9

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	6.21	6.21	610.0	1
A549 CHEMBL392	IC50	6.06	6.06	880.0	1
HeLa CHEMBL399	IC50	5.87	5.87	1340.0	1
HCT-116 CHEMBL394	IC50	5.63	5.63	2360.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	610.0	nM	6.21	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	31185410
A549	IC50	=	880.0	nM	6.06	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31185410
HeLa	IC50	=	1340.0	nM	5.87	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31185410
HCT-116	IC50	=	2360.0	nM	5.63	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31185410

PubMed	DOI	Target Context	# Activities
31185410	10.1016/j.ejmech.2019.05.072	A2780	1
31185410	10.1016/j.ejmech.2019.05.072	HeLa	1
31185410	10.1016/j.ejmech.2019.05.072	HCT-116	1
31185410	10.1016/j.ejmech.2019.05.072	A549	1

Data from ChEMBL 36 via Core Engine