Compound Detail
CHEMBL94723
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N/C(=N\CCC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)O)N[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL94723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXKULJNZGSAAEW-VXGBXAGGSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
-1.00
ALogP
6
HBA
5
HBD
186.0
PSA (Ų)
0.11
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.77 | 4.41 | 17000.0 | 2 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 17000.0 | nM | 4.77 | Inhibition of Neuronal Nitric oxide synthase enzyme (nNOS) | 9288162 |
| Unchecked | Ki | = | 17000.0 | nM | 4.77 | Inhibitory activity against neuronal nitric oxide synthase | 14667223 |
| Nitric oxide synthase 3 | Ki | = | 90000.0 | nM | 4.05 | Inhibition of endothelial isoform of nitric oxide synthase | 9288162 |
| Unchecked | Ki | = | 90000.0 | nM | 4.05 | Inhibitory activity against endothelial nitric oxide synthase (eNOS) | 14667223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14667223 | 10.1021/jm030301u | Unchecked | 4 |
| 9288162 | 10.1021/jm970200u | Unchecked | 2 |
| 9288162 | 10.1021/jm970200u | Nitric oxide synthase 1 | 1 |
| 9288162 | 10.1021/jm970200u | Nitric oxide synthase, inducible | 1 |
| 9288162 | 10.1021/jm970200u | Nitric oxide synthase 3 | 1 |
| 9288162 | 10.1021/jm970200u | Nitric oxide sythases; iNOS & nNOS | 1 |
| 14667223 | 10.1021/jm030301u | Nitric oxide sythases; iNOS & nNOS | 1 |
Data from ChEMBL 36 via Core Engine