Compound Detail

CHEMBL517995

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Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccccc2)c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL517995
Phase	Preclinical
Structure Type	MOL
InChI Key	ZUBWFXRIAMALNC-VKLKMBQZSA-N
Parent Compound	CHEMBL1187747
Active Moiety	CHEMBL1187747

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.5

MW (Da)

1.52

ALogP

HBA

HBD

75.0

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	Ki	7.62	7.62	24.0	1
Nitric oxide synthase, inducible CHEMBL3464	Ki	5.27	5.27	5400.0	1
Nitric oxide synthase 3 CHEMBL4802	Ki	4.11	4.11	78000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	24.0	nM	7.62	Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin c...	19125620
Nitric oxide synthase, inducible	Ki	=	5400.0	nM	5.27	Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin...	19125620
Nitric oxide synthase 3	Ki	=	78000.0	nM	4.11	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