Compound Detail
CHEMBL52867
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Basic Information
| ChEMBL ID | CHEMBL52867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVTHPCKJOKJJHA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
4.09
ALogP
7
HBA
0
HBD
55.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | IC50 | 7.55 | 7.55 | 28.2 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL3446 | IC50 | 4.7 | 4.7 | 19952.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 4.64 | 4.64 | 22908.7 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL4105 | IC50 | 4.4 | 4.4 | 39810.7 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 4.23 | 4.23 | 58884.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | IC50 | = | 28.18 | nM | 7.55 | Binding affinity against 5-hydroxytryptamine 3 receptor was measured using [3H]g... | 9191957 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 19952.62 | nM | 4.7 | Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]... | 9191957 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 22908.68 | nM | 4.64 | Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]... | 9191957 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 39810.72 | nM | 4.4 | Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]... | 9191957 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 58884.37 | nM | 4.23 | 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