Compound Detail
CHEMBL50456
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Basic Information
| ChEMBL ID | CHEMBL50456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKJCINZQXPNLOV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
412.3
MW (Da)
4.51
ALogP
5
HBA
0
HBD
36.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | IC50 | 5.89 | 5.89 | 1288.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 4.21 | 4.21 | 61659.5 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 4.11 | 4.11 | 77624.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | IC50 | = | 1288.25 | nM | 5.89 | Binding affinity against 5-hydroxytryptamine 3 receptor was measured using [3H]g... | 9191957 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 61659.5 | nM | 4.21 | Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]... | 9191957 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 77624.71 | nM | 4.11 | Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]... | 9191957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191957 | 10.1021/jm960501o | 5-hydroxytryptamine receptor 1A | 1 |
| 9191957 | 10.1021/jm960501o | 5-hydroxytryptamine receptor 1B | 1 |
| 9191957 | 10.1021/jm960501o | 5-hydroxytryptamine receptor 1D | 1 |
| 9191957 | 10.1021/jm960501o | 5-hydroxytryptamine receptor 2A | 1 |
| 9191957 | 10.1021/jm960501o | 5-hydroxytryptamine receptor 2C | 1 |
| 9191957 | 10.1021/jm960501o | Serotonin 3 (5-HT3) receptor | 1 |
Data from ChEMBL 36 via Core Engine