Compound Detail
CHEMBL331240
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Basic Information
| ChEMBL ID | CHEMBL331240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVIJKSNSHKOAJQ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
2.36
ALogP
5
HBA
3
HBD
103.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.85 | 8.7233 | 1.4 | 3 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.11 | 6.99 | 77.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.4 | nM | 8.85 | Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha | 7658447 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.7 | nM | 8.77 | Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-... | 8960551 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 2.8 | nM | 8.55 | Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta | 7658447 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 3.3 | nM | 8.48 | Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-... | 8960551 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 77.8 | nM | 7.11 | Binding affinity for cloned human 5-hydroxytryptamine 1A receptor | 7658447 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 134.0 | nM | 6.87 | Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-... | 8960551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7658447 | 10.1021/jm00018a020 | 5-hydroxytryptamine receptor 1D | 2 |
| 7658447 | 10.1021/jm00018a020 | Oryctolagus cuniculus | 2 |
| 7658447 | 10.1021/jm00018a020 | 5-hydroxytryptamine receptor 1A | 1 |
| 8960551 | 10.1021/jm960552l | 5-hydroxytryptamine receptor 1D | 1 |
| 8960551 | 10.1021/jm960552l | 5-hydroxytryptamine receptor 1B | 1 |
| 8960551 | 10.1021/jm960552l | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine