Compound Detail
CHEMBL557484
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CC(=O)Oc1ccccc1C(=O)OCOC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL557484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRSIMCPLNFBYIA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
430.3
MW (Da)
1.22
ALogP
12
HBA
0
HBD
183.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | EC50 | 6.41 | 6.41 | 390.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 84.6 | - | Homo sapiens |
| T1/2 | 0.01667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 390.0 | nM | 6.41 | Vasodilatory activity in Wistar rat endothelium-denuded thoracic aortic ring ass... | 20560642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20560642 | 10.1021/jm900587h | Serum | 3 |
| 20560642 | 10.1021/jm900587h | Aorta | 3 |
| 20560642 | 10.1021/jm900587h | No relevant target | 2 |
| 20560642 | 10.1021/jm900587h | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine