Compound Detail

CHEMBL3407823

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Cl.Fc1cccc(C[C@H]2C[C@@H]2NCCc2ccnc(-n3ccnc3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3407823
Phase	Preclinical
Structure Type	MOL
InChI Key	YUNJDRCKQFFCDE-NKGQWRHHSA-N
Parent Compound	CHEMBL3547162
Active Moiety	CHEMBL3547162

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.4

MW (Da)

2.56

ALogP

HBA

HBD

55.6

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 1 CHEMBL3048	Ki	6.82	6.82	150.0	1
Nitric oxide synthase 1 CHEMBL3568	Ki	6.06	6.06	873.0	1
Nitric oxide synthase, inducible CHEMBL3464	Ki	5.52	5.52	3000.0	1
Nitric oxide synthase 3 CHEMBL4802	Ki	4.4	4.4	40000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 1	Ki	=	150.0	nM	6.82	Binding affinity to recombinant rat neuronal NOS overexpressed in Escherichia co...	25489882
Nitric oxide synthase 1	Ki	=	873.0	nM	6.06	Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia ...	25489882
Nitric oxide synthase, inducible	Ki	=	3000.0	nM	5.52	Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in ...	25489882
Nitric oxide synthase 3	Ki	=	40000.0	nM	4.4	Binding affinity to recombinant bovine endothelial NOS overexpressed in Escheric...	25489882

PubMed	DOI	Target Context	# Activities
25489882	10.1021/jm501719e	Unchecked	3
25489882	10.1021/jm501719e	Nitric oxide synthase 1	2
25489882	10.1021/jm501719e	Nitric oxide synthase 3	1
25489882	10.1021/jm501719e	Nitric oxide synthase, inducible	1

Data from ChEMBL 36 via Core Engine