Compound Detail
CHEMBL317153
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COC(=O)c1cnn2c1N=C(C)/C(=C(\O)OC(C)C)C2c1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL317153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDGLFIWHGYKXDR-CYVLTUHYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
3.47
ALogP
9
HBA
1
HBD
129.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | IC50 | 5.94 | 5.94 | 1160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | IC50 | = | 1160.0 | nM | 5.94 | Compound was evaluated for vasorelaxant activity determined using potassium-depo... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80810-6 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine