Compound Detail
CHEMBL2111896
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COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N/C(=N/C#N)NCc2ccccc2)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2111896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTGOJUNRXOKHRM-XQBPLPMBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
1.98
ALogP
8
HBA
3
HBD
151.3
PSA (Ų)
0.14
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 12600.0 | nM | 4.9 | Inhibition of methoxamine-contracted rat aorta (Vasorelaxant potency) | 11708922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708922 | 10.1021/jm010183f | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine