Compound Detail
CHEMBL111713
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Basic Information
| ChEMBL ID | CHEMBL111713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAPJYPXIPRXXNB-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
4.37
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.64
EC50 1 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 8.46 | 8.46 | 3.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 2.3 | nM | 8.64 | Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine ... | 10576696 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 3.5 | nM | 8.46 | Stimulation of [35S]- GIPyS binding to cloned human 5-hydroxytryptamine 1A recep... | 10576696 |
| Sodium-dependent serotonin transporter | Ki | = | 45.0 | nM | 7.35 | Displacement of specific [3H]- citalopram binding to 5-HT uptake site in rat who... | 10576696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10576696 | 10.1016/s0960-894x(99)00570-3 | 5-hydroxytryptamine receptor 1A | 3 |
| 10576696 | 10.1016/s0960-894x(99)00570-3 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine