Compound Detail
CHEMBL52612
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Basic Information
| ChEMBL ID | CHEMBL52612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMWXWOAWFBYPCO-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
318.4
MW (Da)
3.19
ALogP
4
HBA
0
HBD
24.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | IC50 | 7.34 | 7.34 | 45.7 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 5.64 | 5.64 | 2290.9 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL3446 | IC50 | 5.13 | 5.13 | 7413.1 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL4105 | IC50 | 4.96 | 4.96 | 10964.8 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 4.86 | 4.86 | 13803.8 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 4.58 | 4.58 | 26302.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | IC50 | = | 45.71 | nM | 7.34 | Binding affinity against 5-hydroxytryptamine 3 receptor was measured using [3H]g... | 9191957 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 2290.87 | nM | 5.64 | Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]... | 9191957 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 7413.1 | nM | 5.13 | Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]... | 9191957 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 10964.78 | nM | 4.96 | Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]... | 9191957 |
| 5-hydroxytryptamine receptor 2C | IC50 | = | 13803.84 | nM | 4.86 | Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]... | 9191957 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 26302.68 | nM | 4.58 | 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