Compound Detail

CHEMBL4788977

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O=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4788977
Phase	Preclinical
Structure Type	MOL
InChI Key	SMDHWXTXBOKMMU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

541.5

MW (Da)

5.44

ALogP

HBA

HBD

178.8

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	6.8	6.8	159.1	1
Unchecked CHEMBL612545	IC50	6.79	6.79	162.1	1
MCF7 CHEMBL387	IC50	6.76	6.76	172.0	1
WI-38 CHEMBL614391	IC50	6.68	6.68	210.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	159.1	nM	6.8	Anticancer activity against human HepG2 cells assessed as reduction in cell viab...	31740054
Unchecked	IC50	=	162.1	nM	6.79	Anticancer activity against human NFS-60 cells assessed as reduction in cell via...	31740054
MCF7	IC50	=	172.0	nM	6.76	Anticancer activity against human MCF7 cells assessed as reduction in cell viabi...	31740054
WI-38	IC50	=	210.4	nM	6.68	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