Compound Detail
CHEMBL126713
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Basic Information
| ChEMBL ID | CHEMBL126713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOMXURITGZJPKB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
216.3
MW (Da)
-0.51
ALogP
3
HBA
4
HBD
113.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 7.24 | 7.24 | 57.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | Ki | = | 1.8 | nM | 8.74 | Compound was tested for binding affinity against recombinant inducible nitric ox... | 9397167 |
| Nitric oxide synthase 1 | Ki | = | 57.0 | nM | 7.24 | Compound was tested for binding affinity against neuronal nitric oxide synthase(... | 9397167 |
| Nitric oxide synthase 3 | Ki | = | 8500.0 | nM | 5.07 | Compound was tested for binding affinity against Endothelial nitric oxide syntha... | 9397167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9397167 | 10.1021/jm970550g | Nitric oxide synthase 1 | 1 |
| 9397167 | 10.1021/jm970550g | Nitric oxide synthase, inducible | 1 |
| 9397167 | 10.1021/jm970550g | Nitric oxide synthase 3 | 1 |
| 9397167 | 10.1021/jm970550g | Nitric oxide sythases; iNOS & nNOS | 1 |
| 9397167 | 10.1021/jm970550g | Nitric-oxide synthase (endothelial and brain) | 1 |
Data from ChEMBL 36 via Core Engine