Compound Detail

CHEMBL4476481

Enter ChEMBL ID:

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

O=C(/C=C/c1ccccc1)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4476481
Phase	Preclinical
Structure Type	MOL
InChI Key	VBJDZCNBGHTHCU-NTEUORMPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

4.49

ALogP

HBA

HBD

98.5

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
WI-38 CHEMBL614391	IC50	7.39	7.39	41.0	1
NFS-60 CHEMBL614199	IC50	7.3	7.3	50.5	1
HepG2 CHEMBL395	IC50	7.28	7.28	52.9	1
MCF7 CHEMBL387	IC50	7.24	7.24	57.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
WI-38	IC50	=	41.0	nM	7.39	Cytotoxicity against human WI38 cells assessed as cell growth inhibition incubat...	30826510
NFS-60	IC50	=	50.5	nM	7.3	Cytotoxicity against mouse NFS60 cells assessed as cell growth inhibition incuba...	30826510
HepG2	IC50	=	52.91	nM	7.28	Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba...	30826510
MCF7	IC50	=	57.6	nM	7.24	Cytotoxicity against human MCF7 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	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	Staphylococcus aureus	1
30826510	10.1016/j.ejmech.2019.02.051	Enterococcus faecalis	1
30826510	10.1016/j.ejmech.2019.02.051	Pseudomonas aeruginosa	1
30826510	10.1016/j.ejmech.2019.02.051	Escherichia coli	1
30826510	10.1016/j.ejmech.2019.02.051	Candida albicans	1

Data from ChEMBL 36 via Core Engine