Compound Detail

CHEMBL4531962

Enter ChEMBL ID:

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

O=COC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4531962
Phase	Preclinical
Structure Type	MOL
InChI Key	DAYIRMVBKNZYCT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

292.3

MW (Da)

2.41

ALogP

HBA

HBD

98.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	7.47	7.47	34.1	1
NFS-60 CHEMBL614199	IC50	7.47	7.47	33.8	1
MCF7 CHEMBL387	IC50	7.45	7.45	35.4	1
WI-38 CHEMBL614391	IC50	7.33	7.33	46.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NFS-60	IC50	=	33.8	nM	7.47	Cytotoxicity against mouse NFS60 cells assessed as cell growth inhibition incuba...	30826510
HepG2	IC50	=	34.1	nM	7.47	Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba...	30826510
MCF7	IC50	=	35.4	nM	7.45	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat...	30826510
WI-38	IC50	=	46.3	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