Compound Detail

CHEMBL481413

Enter ChEMBL ID:

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

N=C(NCCC[C@H](N)C(=O)N[C@@H](CCN)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL481413
Phase	Preclinical
Structure Type	MOL
InChI Key	XICMLTJDRSDADI-LEUCUCNGSA-N
Parent Compound	CHEMBL44833
Active Moiety	CHEMBL44833

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.3

MW (Da)

-3.28

ALogP

HBA

HBD

215.3

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	Ki	6.89	6.89	130.0	1
Nitric oxide synthase, inducible CHEMBL3464	Ki	4.6	4.6	25000.0	1
Nitric oxide synthase 3 CHEMBL4802	Ki	3.7	3.7	200000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	130.0	nM	6.89	Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin c...	19125620
Nitric oxide synthase, inducible	Ki	=	25000.0	nM	4.6	Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin...	19125620
Nitric oxide synthase 3	Ki	=	200000.0	nM	3.7	Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobi...	19125620

PubMed	DOI	Target Context	# Activities
19125620	10.1021/jm801220a	Unchecked	2
19125620	10.1021/jm801220a	Nitric oxide synthase 1	1
19125620	10.1021/jm801220a	Nitric oxide synthase 3	1
19125620	10.1021/jm801220a	Nitric oxide synthase, inducible	1

Data from ChEMBL 36 via Core Engine