Compound Detail
CHEMBL562248
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Basic Information
| ChEMBL ID | CHEMBL562248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIMJQPQEOBBSKO-IBGZPJMESA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
4.95
ALogP
4
HBA
1
HBD
50.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.25
Ki 2 meas. best 8.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.63 | 8.63 | 2.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 7.25 | 7.25 | 56.7 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.84 | 6.84 | 145.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 2.34 | nM | 8.63 | Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane | 19719241 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 3.02 | nM | 8.52 | Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells | 19719241 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 56.7 | nM | 7.25 | Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as s... | 19719241 |
| Sodium-dependent serotonin transporter | IC50 | = | 145.0 | nM | 6.84 | Antagonist activity at human 5HT transporter expressed in staurosporine treated ... | 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 | 2 |
Data from ChEMBL 36 via Core Engine