Compound Detail

CHEMBL2171728

Enter ChEMBL ID:

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

CCCCNC(=O)NS(=O)(=O)c1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2171728
Phase	Preclinical
Structure Type	MOL
InChI Key	KSIRRLMPKHCHMQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.4

MW (Da)

-0.23

ALogP

HBA

HBD

180.6

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.0

IC50 2 meas. best 4.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aorta CHEMBL613606	EC50	8.0	6.12	10.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.66	4.62	22000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aorta	EC50	=	10.0	nM	8.0	Vasodilatory activity in Wistar rat thoracic aorta assessed as relaxation of L-p...	22565215
NON-PROTEIN TARGET	IC50	=	22000.0	nM	4.66	Antiaggregatory activity in human platelet-rich plasma assessed as inhibition of...	22565215
NON-PROTEIN TARGET	IC50	=	26000.0	nM	4.58	Antiaggregatory activity in human platelet-rich plasma assessed as inhibition of...	22565215
Aorta	EC50	=	57000.0	nM	4.24	Vasodilatory activity in Wistar rat thoracic aorta assessed as relaxation of L-p...	22565215

PubMed	DOI	Target Context	# Activities
22565215	10.1016/j.bmcl.2012.03.103	Unchecked	6
22565215	10.1016/j.bmcl.2012.03.103	Aorta	3
22565215	10.1016/j.bmcl.2012.03.103	NON-PROTEIN TARGET	3
22565215	10.1016/j.bmcl.2012.03.103	No relevant target	1

Data from ChEMBL 36 via Core Engine