Compound Detail
CHEMBL135817
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COc1ccc(CN/C(=N/c2c([N+](=O)[O-])ccc3c2CC(O)C(C)(C(OC)OC)O3)NC#N)cc1
Basic Information
| ChEMBL ID | CHEMBL135817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXLSYODZSMWKLF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
2.12
ALogP
9
HBA
3
HBD
160.5
PSA (Ų)
0.10
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 4.79 | 4.79 | 16100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 16100.0 | nM | 4.79 | Inhibition of methoxamine-contracted rat aorta (Vasorelaxant potency) | 11708922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708922 | 10.1021/jm010183f | Rattus norvegicus | 3 |
Data from ChEMBL 36 via Core Engine