Compound Detail
CHEMBL126253
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Basic Information
| ChEMBL ID | CHEMBL126253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTMYWNLLSXEOLG-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
344.5
MW (Da)
4.92
ALogP
2
HBA
2
HBD
37.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.78
EC50 1 meas. best 7.22
IC50 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.78 | 7.78 | 16.8 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 7.22 | 7.22 | 60.8 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.91 | 6.91 | 123.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.69 | 6.69 | 204.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.66 | 5.66 | 2170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 16.8 | nM | 7.78 | Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe... | 15239661 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 60.8 | nM | 7.22 | Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO c... | 15239661 |
| Sodium-dependent serotonin transporter | Ki | = | 123.0 | nM | 6.91 | Binding affinity against serotonin transporter in rat cortical tissues using rad... | 15239661 |
| Adrenergic receptor alpha-1 | Ki | = | 204.0 | nM | 6.69 | Binding affinity against rat cortical alpha-1 adrenergic receptor labeled with [... | 15239661 |
| Sodium-dependent serotonin transporter | IC50 | = | 2170.0 | nM | 5.66 | Inhibition concentration against [3H]5-HT uptake by human serotonin transporter ... | 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 | 1 |
Data from ChEMBL 36 via Core Engine