Compound Detail

CHEMBL4451006

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CCOC1(Nc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4451006
Phase	Preclinical
Structure Type	MOL
InChI Key	HFYDWGPNESRMGO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.3

MW (Da)

2.82

ALogP

HBA

HBD

98.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NFS-60 CHEMBL614199	IC50	7.56	7.56	27.8	1
MCF7 CHEMBL387	IC50	7.46	7.46	34.9	1
HepG2 CHEMBL395	IC50	7.41	7.41	38.9	1
WI-38 CHEMBL614391	IC50	7.33	7.33	47.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NFS-60	IC50	=	27.8	nM	7.56	Cytotoxicity against mouse NFS60 cells assessed as cell growth inhibition incuba...	30826510
MCF7	IC50	=	34.9	nM	7.46	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat...	30826510
HepG2	IC50	=	38.9	nM	7.41	Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba...	30826510
WI-38	IC50	=	47.0	nM	7.33	Cytotoxicity against human WI38 cells assessed as cell growth inhibition incubat...	30826510

PubMed	DOI	Target Context	# Activities
30826510	10.1016/j.ejmech.2019.02.051	Unchecked	3
30826510	10.1016/j.ejmech.2019.02.051	WI-38	2
30826510	10.1016/j.ejmech.2019.02.051	Staphylococcus aureus	2
30826510	10.1016/j.ejmech.2019.02.051	Escherichia coli	2
30826510	10.1016/j.ejmech.2019.02.051	Candida albicans	2
30826510	10.1016/j.ejmech.2019.02.051	MCF7	1
30826510	10.1016/j.ejmech.2019.02.051	NFS-60	1
30826510	10.1016/j.ejmech.2019.02.051	HepG2	1
30826510	10.1016/j.ejmech.2019.02.051	Enterococcus faecalis	1
30826510	10.1016/j.ejmech.2019.02.051	Pseudomonas aeruginosa	1

Data from ChEMBL 36 via Core Engine