Compound Detail
CHEMBL2205031
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Basic Information
| ChEMBL ID | CHEMBL2205031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSQWHKSZJJCLBC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2220135 |
| Active Moiety | CHEMBL2220135 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
312.5
MW (Da)
4.17
ALogP
3
HBA
1
HBD
15.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.35
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 3A | Ki | = | 45.0 | nM | 7.35 | Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 ce... | 21486038 |
| Sodium-dependent serotonin transporter | IC50 | = | 200.0 | nM | 6.7 | Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation ... | 21486038 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1400.0 | nM | 5.85 | Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 c... | 21486038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21486038 | 10.1021/jm101459g | Sodium-dependent serotonin transporter | 1 |
| 21486038 | 10.1021/jm101459g | 5-hydroxytryptamine receptor 1A | 1 |
| 21486038 | 10.1021/jm101459g | 5-hydroxytryptamine receptor 3A | 1 |
Data from ChEMBL 36 via Core Engine