Compound Detail

CHEMBL4581075

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4581075
Phase	Preclinical
Structure Type	MOL
InChI Key	LKKTVGAHPCITKC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.4

MW (Da)

4.00

ALogP

HBA

HBD

141.7

PSA (Å²)

0.43

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	14.7	1
NFS-60 CHEMBL614199	IC50	7.73	7.73	18.8	1
WI-38 CHEMBL614391	IC50	7.46	7.46	34.6	1
HepG2 CHEMBL395	IC50	7.36	7.36	44.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	14.7	nM	7.83	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat...	30826510
NFS-60	IC50	=	18.8	nM	7.73	Cytotoxicity against mouse NFS60 cells assessed as cell growth inhibition incuba...	30826510
WI-38	IC50	=	34.6	nM	7.46	Cytotoxicity against human WI38 cells assessed as cell growth inhibition incubat...	30826510
HepG2	IC50	=	44.0	nM	7.36	Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba...	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