Compound Detail

CHEMBL4764578

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4764578
Phase	Preclinical
Structure Type	MOL
InChI Key	DWRISCUXHNABRH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

488.4

MW (Da)

4.78

ALogP

HBA

HBD

135.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.83	7.83	14.8	1
Unchecked CHEMBL612545	IC50	7.28	7.28	52.6	1
HepG2 CHEMBL395	IC50	7.16	7.16	68.8	1
WI-38 CHEMBL614391	IC50	6.46	6.46	348.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	14.8	nM	7.83	Anticancer activity against human MCF7 cells assessed as reduction in cell viabi...	31740054
Unchecked	IC50	=	52.6	nM	7.28	Anticancer activity against human NFS-60 cells assessed as reduction in cell via...	31740054
HepG2	IC50	=	68.8	nM	7.16	Anticancer activity against human HepG2 cells assessed as reduction in cell viab...	31740054
WI-38	IC50	=	348.0	nM	6.46	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