Compound Detail
CHEMBL52772
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Basic Information
| ChEMBL ID | CHEMBL52772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTWMOTHGBHTPOA-UHFFFAOYSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
4.01
ALogP
5
HBA
0
HBD
23.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.93
EC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | IC50 | 8.93 | 8.93 | 1.2 | 1 |
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | IC50 | 8.93 | 8.93 | 1.2 | 1 |
| NG108-15 CHEMBL613828 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 4.84 | 4.84 | 14454.4 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL3446 | IC50 | 4.42 | 4.42 | 38018.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | IC50 | = | 1.175 | nM | 8.93 | Binding affinity towards 5-hydroxytryptamine 3 receptor | 8642566 |
| Serotonin 3 (5-HT3) receptor | IC50 | = | 1.175 | nM | 8.93 | Binding affinity against 5-hydroxytryptamine 3 receptor was measured using [3H]g... | 9191957 |
| NG108-15 | EC50 | = | 5.0 | nM | 8.3 | In vitro effective concentration against [14C]guanidinium uptake into NG 108-15 ... | 8642566 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 14454.4 | nM | 4.84 | Binding affinity for 5-hydroxytryptamine 1A receptor | 8642566 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 14454.4 | nM | 4.84 | Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]... | 9191957 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 38018.94 | nM | 4.42 | Binding affinity towards 5-hydroxytryptamine 2A receptor | 8642566 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 38018.94 | nM | 4.42 | Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]... | 9191957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8642566 | 10.1021/jm950543x | Serotonin 3 (5-HT3) receptor | 4 |
| 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 | NG108-15 | 1 |
| 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