Compound Detail
CHEMBL302447
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Basic Information
| ChEMBL ID | CHEMBL302447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQPNBYPBNQHGRL-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
424.6
MW (Da)
5.54
ALogP
5
HBA
0
HBD
23.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 5.58 | 5.58 | 2630.3 | 1 |
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | IC50 | 5.17 | 5.17 | 6760.8 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 4.62 | 4.62 | 23988.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 4.59 | 4.59 | 25704.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL4105 | IC50 | 4.51 | 4.51 | 30903.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL3446 | IC50 | 4.2 | 4.2 | 63095.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | IC50 | = | 2630.27 | nM | 5.58 | Binding affinity towards 5-hydroxytryptamine 2C receptor | 8642566 |
| Serotonin 3 (5-HT3) receptor | IC50 | = | 6760.83 | nM | 5.17 | Binding affinity towards 5-hydroxytryptamine 3 receptor | 8642566 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 23988.33 | nM | 4.62 | Binding affinity for 5-hydroxytryptamine 1B receptor | 8642566 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 25703.96 | nM | 4.59 | Binding affinity for 5-hydroxytryptamine 1A receptor | 8642566 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 30902.95 | nM | 4.51 | Binding affinity for 5-hydroxytryptamine 1D receptor | 8642566 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 63095.73 | nM | 4.2 | Binding affinity towards 5-hydroxytryptamine 2A receptor | 8642566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8642566 | 10.1021/jm950543x | 5-hydroxytryptamine receptor 1A | 1 |
| 8642566 | 10.1021/jm950543x | 5-hydroxytryptamine receptor 1B | 1 |
| 8642566 | 10.1021/jm950543x | 5-hydroxytryptamine receptor 1D | 1 |
| 8642566 | 10.1021/jm950543x | 5-hydroxytryptamine receptor 2A | 1 |
| 8642566 | 10.1021/jm950543x | 5-hydroxytryptamine receptor 2C | 1 |
| 8642566 | 10.1021/jm950543x | Serotonin 3 (5-HT3) receptor | 1 |
Data from ChEMBL 36 via Core Engine