Compound Detail
CHEMBL45422
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Basic Information
| ChEMBL ID | CHEMBL45422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QILKJZOYDVAGPZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
422.9
MW (Da)
3.96
ALogP
4
HBA
2
HBD
57.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.4
EC50 1 meas. best 8.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 10.12 | 10.12 | 0.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 8.67 | 8.67 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.04 | nM | 10.4 | Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition cons... | 35939391 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.07586 | nM | 10.12 | Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H... | 10229633 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 2.138 | nM | 8.67 | In vitro effective concentration required to inhibit forskolin-stimulated cAMP l... | 10229633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10229633 | 10.1021/jm9806906 | Rattus norvegicus | 4 |
| 10229633 | 10.1021/jm9806906 | 5-hydroxytryptamine receptor 1A | 2 |
| 35939391 | 10.1021/acs.jmedchem.2c00633 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine