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Compound Detail

CHEMBL269058

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Basic Information

ChEMBL ID CHEMBL269058
Phase Preclinical
Structure Type MOL
InChI Key DHGUMNJVFYRSIG-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

98.2
MW (Da)
0.74
ALogP
1
HBA
2
HBD
35.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H10N2
MW 98.15
Aromatic Rings 0
Heavy Atoms 7
NP-Likeness 0.21

Activity Summary

IC50 9 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3568
 IC50 6.62 6.18 240.0 3
Nitric oxide synthase, inducible
CHEMBL4481
 IC50 6.52 6.16 300.0 3
Nitric oxide synthase 3
CHEMBL4803
 IC50 6.2 5.62 630.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 IC50 = 240.0 nM 6.62 Inhibitory activity against human Neuronal nitric oxide synthase (nNOS) 15808455
Nitric oxide synthase, inducible IC50 = 300.0 nM 6.52 Inhibitory activity against human Inducible nitric oxide synthase (iNOS) 15808455
Nitric oxide synthase 3 IC50 = 630.0 nM 6.2 Inhibitory activity against human Endothelial nitric oxide synthase (eNOS) 15808455
Nitric oxide synthase, inducible IC50 = 1000.0 nM 6.0 Inhibitory activity against human inducible nitric oxide synthase 8576908
Nitric oxide synthase 1 IC50 = 1100.0 nM 5.96 Inhibitory activity against human Neuronal nitric oxide synthase 8576908
Nitric oxide synthase, inducible IC50 = 1100.0 nM 5.96 Inhibition of human Inducible nitric oxide synthase 9438025
Nitric oxide synthase 1 IC50 = 1100.0 nM 5.96 Inhibition of human Neuronal nitric oxide synthase 9438025
Nitric oxide synthase 3 IC50 = 4700.0 nM 5.33 Inhibitory activity against human Endothelial nitric oxide synthase 8576908
Nitric oxide synthase 3 IC50 = 4700.0 nM 5.33 inhibition of human endothelial constitutive Endothelial nitric oxide synthase (... 9438025

Literature References

PubMed DOI Target Context # Activities
8576908 10.1021/jm950766n Unchecked 2
8576908 10.1021/jm950766n Nitric oxide synthase, inducible 1
8576908 10.1021/jm950766n Nitric oxide synthase 3 1
8576908 10.1021/jm950766n Nitric oxide synthase 1 1
9438025 10.1021/jm9705059 Nitric oxide synthase, inducible 1
9438025 10.1021/jm9705059 Nitric oxide synthase 3 1
9438025 10.1021/jm9705059 Nitric oxide synthase 1 1
9438025 10.1021/jm9705059 Rattus norvegicus 1
9438025 10.1021/jm9705059 Nitric oxide synthase (inducible and endothelial) 1
9438025 10.1021/jm9705059 Nitric oxide sythases; iNOS & nNOS 1
15808455 10.1016/j.bmcl.2005.02.067 Nitric oxide synthase, inducible 1
15808455 10.1016/j.bmcl.2005.02.067 Nitric oxide synthase 3 1
15808455 10.1016/j.bmcl.2005.02.067 Nitric oxide synthase 1 1
15808455 10.1016/j.bmcl.2005.02.067 Nitric oxide synthase (inducible and endothelial) 1
15808455 10.1016/j.bmcl.2005.02.067 Nitric oxide sythases; iNOS & nNOS 1

Data from ChEMBL 36 via Core Engine