Compound Detail
CHEMBL551909
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Basic Information
| ChEMBL ID | CHEMBL551909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQHSEMNAFSWYMB-NRFANRHFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
4.58
ALogP
6
HBA
0
HBD
50.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.82
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells | 19719241 |
| Sodium-dependent serotonin transporter | Ki | = | 3.9 | nM | 8.41 | Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane | 19719241 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 70.0 | nM | 7.16 | Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as s... | 19719241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19719241 | 10.1021/jm900374r | 5-hydroxytryptamine receptor 1A | 3 |
| 19719241 | 10.1021/jm900374r | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine