Compound Detail
CHEMBL21790
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Basic Information
| ChEMBL ID | CHEMBL21790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDZNHGXBYKUAJJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
5.78
ALogP
6
HBA
1
HBD
80.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 3.162 | nM | 8.5 | Binding affinity for human 5-hydroxytryptamine 1B receptor | 9548813 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 6.31 | nM | 8.2 | Binding affinity for human 5-hydroxytryptamine 2A receptor | 9548813 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 100.0 | nM | 7.0 | Binding affinity for human 5-hydroxytryptamine 1D receptor | 9548813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9548813 | 10.1021/jm970457s | 5-hydroxytryptamine receptor 1B | 3 |
| 9548813 | 10.1021/jm970457s | 5-hydroxytryptamine receptor 1D | 1 |
| 9548813 | 10.1021/jm970457s | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine