Compound Detail
CHEMBL2170578
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Cc1cc(OC(=O)C(C)(C)CCC(CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1
Basic Information
| ChEMBL ID | CHEMBL2170578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSWNRDWOVYEYIJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
2.68
ALogP
10
HBA
0
HBD
148.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thoracic aorta CHEMBL2367449 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.05 | hr | Rattus norvegicus |
| T1/2 | 0.27 | hr | Homo sapiens |
| T1/2 | 10.0 | hr | - |
| T1/2 | 16.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thoracic aorta | EC50 | = | 2500.0 | nM | 5.6 | Vasodilatory activity in Wistar rat denuded thoracic aorta assessed as inhibitio... | 22222158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22222158 | 10.1016/j.bmc.2011.11.065 | Liver | 5 |
| 22222158 | 10.1016/j.bmc.2011.11.065 | Thoracic aorta | 3 |
| 22222158 | 10.1016/j.bmc.2011.11.065 | No relevant target | 3 |
| 22222158 | 10.1016/j.bmc.2011.11.065 | ADMET | 2 |
| 22222158 | 10.1016/j.bmc.2011.11.065 | Serum | 1 |
Data from ChEMBL 36 via Core Engine