Compound Detail
CHEMBL311150
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COc1ccc(NC(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3C)cc2)cc1N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL311150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGLGRPPFBPHHJR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
4.38
ALogP
5
HBA
1
HBD
65.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL2304407 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 6.6 | 6.6 | 251.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 5.012 | nM | 8.3 | In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig ... | 8057272 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 6.31 | nM | 8.2 | In vitro binding affinity towards 5-hydroxytryptamine 1B receptor in rat striata... | 8057272 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 251.19 | nM | 6.6 | Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hippocampus usin... | 8057272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8057272 | 10.1021/jm00041a001 | 5-hydroxytryptamine receptor 1D | 2 |
| 8057272 | 10.1021/jm00041a001 | Canis familiaris | 1 |
| 8057272 | 10.1021/jm00041a001 | 5-hydroxytryptamine receptor 1B | 1 |
| 8057272 | 10.1021/jm00041a001 | Oryctolagus cuniculus | 1 |
| 8057272 | 10.1021/jm00041a001 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine