Compound Detail

CHEMBL4740010

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NCC(=O)N(c1ccccc1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4740010
Phase	Preclinical
Structure Type	MOL
InChI Key	CKYPWUWLMMCGGQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.4

MW (Da)

3.27

ALogP

HBA

HBD

118.6

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	6.82	6.82	151.7	1
MCF7 CHEMBL387	IC50	6.78	6.78	164.6	1
Unchecked CHEMBL612545	IC50	6.77	6.77	168.2	1
WI-38 CHEMBL614391	IC50	6.66	6.66	218.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	151.7	nM	6.82	Anticancer activity against human HepG2 cells assessed as reduction in cell viab...	31740054
MCF7	IC50	=	164.6	nM	6.78	Anticancer activity against human MCF7 cells assessed as reduction in cell viabi...	31740054
Unchecked	IC50	=	168.2	nM	6.77	Anticancer activity against human NFS-60 cells assessed as reduction in cell via...	31740054
WI-38	IC50	=	218.5	nM	6.66	Cytotoxicity against human WI-38 cells assessed as reduction in cell viability b...	31740054

PubMed	DOI	Target Context	# Activities
31740054	10.1016/j.ejmech.2019.111875	Unchecked	4
31740054	10.1016/j.ejmech.2019.111875	WI-38	2
31740054	10.1016/j.ejmech.2019.111875	MCF7	1
31740054	10.1016/j.ejmech.2019.111875	HepG2	1

Data from ChEMBL 36 via Core Engine