Compound Detail

CHEMBL4782405

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4782405
Phase	Preclinical
Structure Type	MOL
InChI Key	HFOXNZKEYUQICY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

575.4

MW (Da)

6.29

ALogP

HBA

HBD

135.7

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	7.12	7.12	76.1	1
Unchecked CHEMBL612545	IC50	7.09	7.09	82.1	1
MCF7 CHEMBL387	IC50	7.07	7.07	84.7	1
WI-38 CHEMBL614391	IC50	6.63	6.63	233.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	76.1	nM	7.12	Anticancer activity against human HepG2 cells assessed as reduction in cell viab...	31740054
Unchecked	IC50	=	82.1	nM	7.09	Anticancer activity against human NFS-60 cells assessed as reduction in cell via...	31740054
MCF7	IC50	=	84.7	nM	7.07	Anticancer activity against human MCF7 cells assessed as reduction in cell viabi...	31740054
WI-38	IC50	=	233.2	nM	6.63	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