Compound Detail

CHEMBL2170567

Enter ChEMBL ID:

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

O=[N+]([O-])OCCCCCCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2170567
Phase	Preclinical
Structure Type	MOL
InChI Key	RWHOTTRMDQXOPY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

163.2

MW (Da)

0.75

ALogP

HBA

HBD

72.6

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.28

EC50 1 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thoracic aorta CHEMBL2367449	EC50	5.82	5.82	1500.0	1
HepG2 CHEMBL395	IC50	4.28	4.28	52550.0	1
MCF7 CHEMBL387	IC50	4.05	4.05	89730.0	1
MDA-MB-231 CHEMBL400	IC50	4.04	4.04	90420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thoracic aorta	EC50	=	1500.0	nM	5.82	Vasodilatory activity in Wistar rat denuded thoracic aorta assessed as inhibitio...	22222158
HepG2	IC50	=	52550.0	nM	4.28	Growth inhibition of human HepG2 cells after 24 hrs by MTT assay	29609121
MCF7	IC50	=	89730.0	nM	4.05	Growth inhibition of human MCF7 cells after 24 hrs by MTT assay	29609121
MDA-MB-231	IC50	=	90420.0	nM	4.04	Growth inhibition of human MDA-MB-231 cells after 24 hrs by MTT assay	29609121

PubMed	DOI	Target Context	# Activities
22222158	10.1016/j.bmc.2011.11.065	Thoracic aorta	3
29609121	10.1016/j.ejmech.2018.03.072	MCF7	1
29609121	10.1016/j.ejmech.2018.03.072	HepG2	1
29609121	10.1016/j.ejmech.2018.03.072	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine