Compound Detail

CHEMBL508014

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL508014
Phase	Preclinical
Structure Type	MOL
InChI Key	UYMTXWHEKWBZOZ-QLSWKGBWSA-N
Parent Compound	CHEMBL510760
Active Moiety	CHEMBL510760

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

235.3

MW (Da)

-0.66

ALogP

HBA

HBD

89.0

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	Ki	6.41	6.41	388.0	1
Nitric oxide synthase, inducible CHEMBL3464	Ki	4.23	4.23	58400.0	1
Nitric oxide synthase 3 CHEMBL4802	Ki	3.36	3.36	434500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	388.0	nM	6.41	Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin c...	19125620
Nitric oxide synthase, inducible	Ki	=	58400.0	nM	4.23	Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin...	19125620
Nitric oxide synthase 3	Ki	=	434500.0	nM	3.36	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