Compound Detail

CHEMBL519772

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N=C(NCCC[C@H](N)CNc1ccccc1CCN)N[N+](=O)[O-].O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL519772
Phase	Preclinical
Structure Type	MOL
InChI Key	CRPYPAWSGUQINX-YDALLXLXSA-N
Parent Compound	CHEMBL297372
Active Moiety	CHEMBL297372

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.4

MW (Da)

0.01

ALogP

HBA

HBD

155.1

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	Ki	7.3	7.3	50.0	1
Nitric oxide synthase, inducible CHEMBL3464	Ki	5.46	5.46	3510.0	1
Nitric oxide synthase 3 CHEMBL4802	Ki	3.98	3.98	105000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	50.0	nM	7.3	Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin c...	19125620
Nitric oxide synthase, inducible	Ki	=	3510.0	nM	5.46	Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin...	19125620
Nitric oxide synthase 3	Ki	=	105000.0	nM	3.98	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