Compound Detail
CHEMBL357034
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Basic Information
| ChEMBL ID | CHEMBL357034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEPGJIBRVXQULF-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
230.3
MW (Da)
3.23
ALogP
1
HBA
2
HBD
27.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.35
EC50 1 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 9.66 | 9.66 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.21 | 8.21 | 6.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | EC50 | = | 0.22 | nM | 9.66 | Ability to inhibit forskolin-stimulated adenylate cyclase in a cell line express... | 9986723 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.45 | nM | 9.35 | In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D recep... | 9986723 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 1.9 | nM | 8.72 | In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1B recep... | 9986723 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 6.1 | nM | 8.21 | In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1A recep... | 9986723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9986723 | 10.1021/jm9805945 | 5-hydroxytryptamine receptor 1D | 3 |
| 9986723 | 10.1021/jm9805945 | 5-hydroxytryptamine receptor 1A | 1 |
| 9986723 | 10.1021/jm9805945 | 5-hydroxytryptamine receptor 1B | 1 |
Data from ChEMBL 36 via Core Engine