Compound Detail
CHEMBL126484
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Basic Information
| ChEMBL ID | CHEMBL126484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYYXVOLNZWMYHV-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
3.92
ALogP
3
HBA
2
HBD
46.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.37
Ki 2 meas. best 9.32
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 9.32 | 9.32 | 0.5 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 8.37 | 7.875 | 4.3 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.48 | nM | 9.32 | Binding affinity against serotonin transporter in rat cortical tissues using rad... | 15239661 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.3 | nM | 8.89 | Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe... | 15239661 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 4.3 | nM | 8.37 | Effective concentration against human 5-hydroxytryptamine 1A receptor using cAMP... | 15239661 |
| Sodium-dependent serotonin transporter | IC50 | = | 20.0 | nM | 7.7 | Inhibition concentration against [3H]5-HT uptake by human serotonin transporter ... | 15239661 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 41.6 | nM | 7.38 | Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO c... | 15239661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15239661 | 10.1021/jm0304010 | 5-hydroxytryptamine receptor 1A | 5 |
| 15239661 | 10.1021/jm0304010 | Sodium-dependent serotonin transporter | 2 |
| 15239661 | 10.1021/jm0304010 | Adrenergic receptor alpha-1 | 2 |
Data from ChEMBL 36 via Core Engine