Compound Detail
CHEMBL53662
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Basic Information
| ChEMBL ID | CHEMBL53662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACSDLURGGYXLSE-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
3.96
ALogP
5
HBA
0
HBD
33.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.18
EC50 1 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| NG108-15 CHEMBL613828 | EC50 | 6.98 | 6.98 | 104.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 4.38 | 4.38 | 41686.9 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 4.16 | 4.16 | 69183.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | IC50 | = | 6.607 | nM | 8.18 | Binding affinity against 5-hydroxytryptamine 3 receptor was measured using [3H]g... | 9191957 |
| NG108-15 | EC50 | = | 104.0 | nM | 6.98 | In Vitro 5-HT3 agonist activity on the [14C]guanidinium accumulation in NG 108-1... | 9191957 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 41686.94 | nM | 4.38 | Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]... | 9191957 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 69183.1 | nM | 4.16 | Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]... | 9191957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191957 | 10.1021/jm960501o | Rattus norvegicus | 2 |
| 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 |
| 9191957 | 10.1021/jm960501o | NG108-15 | 1 |
Data from ChEMBL 36 via Core Engine