Compound Detail
CHEMBL50492
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Basic Information
| ChEMBL ID | CHEMBL50492 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEHXYLDGQMEYAX-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
216.3
MW (Da)
2.83
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.26
EC50 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.26 | 7.4 | 5.5 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 5.5 | nM | 8.26 | Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta | 8568822 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 15.0 | nM | 7.82 | In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DP... | 8568822 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 16.0 | nM | 7.8 | Binding affinity for human 5-hydroxytryptamine 1D receptor | 10937729 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 286.0 | nM | 6.54 | Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor | 10937729 |
| Oryctolagus cuniculus | EC50 | = | 350.0 | nM | 6.46 | The compound was tested for its antagonist activity using rabbit saphenous vein ... | 10937729 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8568822 | 10.1021/jm950498t | 5-hydroxytryptamine receptor 1A | 1 |
| 8568822 | 10.1021/jm950498t | 5-hydroxytryptamine receptor 1B | 1 |
| 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