Compound Detail

CHEMBL4780272

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4780272
Phase	Preclinical
Structure Type	MOL
InChI Key	KOVRHRFXZMYTRT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

776.8

MW (Da)

8.41

ALogP

HBA

HBD

185.1

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	6.9	6.9	124.6	1
Unchecked CHEMBL612545	IC50	6.86	6.86	137.1	1
MCF7 CHEMBL387	IC50	6.78	6.78	164.4	1
WI-38 CHEMBL614391	IC50	6.71	6.71	195.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	124.6	nM	6.9	Anticancer activity against human HepG2 cells assessed as reduction in cell viab...	31740054
Unchecked	IC50	=	137.1	nM	6.86	Anticancer activity against human NFS-60 cells assessed as reduction in cell via...	31740054
MCF7	IC50	=	164.4	nM	6.78	Anticancer activity against human MCF7 cells assessed as reduction in cell viabi...	31740054
WI-38	IC50	=	195.0	nM	6.71	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