Compound Detail
CHEMBL44841
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Basic Information
| ChEMBL ID | CHEMBL44841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRLHLVWNOUDUET-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
460.4
MW (Da)
3.33
ALogP
6
HBA
2
HBD
83.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.4
Ki 1 meas. best 8.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.79 | 8.79 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 7.4 | 7.4 | 39.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.622 | nM | 8.79 | Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H... | 10229633 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 39.81 | nM | 7.4 | In vitro effective concentration required to inhibit forskolin-stimulated cAMP l... | 10229633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10229633 | 10.1021/jm9806906 | 5-hydroxytryptamine receptor 1A | 2 |
| 10229633 | 10.1021/jm9806906 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine