Compound Detail

CHEMBL521254

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CN(C)CCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL521254
Phase	Preclinical
Structure Type	MOL
InChI Key	NGZRQONAXLLNDU-STEACBGWSA-N
Parent Compound	CHEMBL1187789
Active Moiety	CHEMBL1187789

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

263.4

MW (Da)

-0.05

ALogP

HBA

HBD

66.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	Ki	5.48	5.48	3330.0	1
Nitric oxide synthase 3 CHEMBL4802	Ki	3.85	3.85	140000.0	1
Nitric oxide synthase, inducible CHEMBL3464	Ki	3.71	3.71	195000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	3330.0	nM	5.48	Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin c...	19125620
Nitric oxide synthase 3	Ki	=	140000.0	nM	3.85	Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobi...	19125620
Nitric oxide synthase, inducible	Ki	=	195000.0	nM	3.71	Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin...	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