Compound Detail
CHEMBL44054
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Basic Information
| ChEMBL ID | CHEMBL44054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIMBMKVCNRFHIK-OAHLLOKOSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
256.4
MW (Da)
3.93
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.54
EC50 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.98 | 7.98 | 10.4 | 1 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 7.54 | 7.54 | 28.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.29 | nM | 9.54 | Binding affinity for human 5-hydroxytryptamine 1D receptor | 10937729 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 10.4 | nM | 7.98 | Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor | 10937729 |
| Oryctolagus cuniculus | EC50 | = | 28.6 | nM | 7.54 | The compound was tested for its antagonist activity using rabbit saphenous vein ... | 10937729 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10937729 | 10.1016/s0960-894x(00)00322-x | 5-hydroxytryptamine receptor 1D | 1 |
| 10937729 | 10.1016/s0960-894x(00)00322-x | 5-hydroxytryptamine receptor 1B | 1 |
| 10937729 | 10.1016/s0960-894x(00)00322-x | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
| 10937729 | 10.1016/s0960-894x(00)00322-x | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine