Compound Detail
CHEMBL467456
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O=[N+]([O-])OC[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL467456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBKUCPSKVLEDET-RKDXNWHRSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
303.2
MW (Da)
0.72
ALogP
9
HBA
0
HBD
157.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | EC50 | 6.66 | 6.108 | 220.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 220.0 | nM | 6.66 | Vasodilatory activity in Wistar rat endothelium-denuded thoracic aortic ring ass... | 19438239 |
| Aorta | EC50 | = | 270.0 | nM | 6.57 | Vasodilatory activity in Wistar rat endothelium-denuded thoracic aortic ring ass... | 19438239 |
| Aorta | EC50 | = | 350.0 | nM | 6.46 | Vasodilatory activity in Wistar rat endothelium-denuded thoracic aortic ring ass... | 19438239 |
| Aorta | EC50 | = | 650.0 | nM | 6.19 | Vasodilatory activity in Wistar rat endothelium-denuded cross tolerant thoracic ... | 19438239 |
| Aorta | EC50 | = | 22000.0 | nM | 4.66 | Vasodilatory activity in Wistar rat endothelium-denuded thoracic aortic ring ass... | 19438239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19438239 | 10.1021/jm9002236 | Aorta | 9 |
Data from ChEMBL 36 via Core Engine