Compound Detail
CHEMBL123058
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Basic Information
| ChEMBL ID | CHEMBL123058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJWQTICONBXOHT-YXOXRFPUSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
4.73
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.71 | 7.54 | 2.0 | 2 |
| Norepinephrine transporter CHEMBL304 | IC50 | 6.32 | 5.815 | 479.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 4.96 | 4.88 | 11000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 1.96 | nM | 8.71 | Inhibitory activity against radioligand [3H]WIN-35428 binding at the dopamine tr... | 9934496 |
| Sodium-dependent dopamine transporter | IC50 | = | 429.0 | nM | 6.37 | Inhibitory activity against radioligand [3H]WIN-35428 binding at the dopamine tr... | 9934496 |
| Norepinephrine transporter | IC50 | = | 479.0 | nM | 6.32 | Inhibitory activity against radioligand [3H]nisoxetine binding at the norepineph... | 9934496 |
| Norepinephrine transporter | IC50 | = | 4850.0 | nM | 5.31 | Inhibitory activity against radioligand [3H]nisoxetine binding at the norepineph... | 9934496 |
| Sodium-dependent serotonin transporter | IC50 | = | 11000.0 | nM | 4.96 | Inhibitory activity against radioligand [3H]paroxetine binding at the serotonin ... | 9934496 |
| Sodium-dependent serotonin transporter | IC50 | = | 15800.0 | nM | 4.8 | Inhibitory activity against radioligand [3H]paroxetine binding at the serotonin ... | 9934496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9934496 | 10.1016/s0960-894x(98)00673-8 | Sodium-dependent dopamine transporter | 2 |
| 9934496 | 10.1016/s0960-894x(98)00673-8 | Sodium-dependent serotonin transporter | 2 |
| 9934496 | 10.1016/s0960-894x(98)00673-8 | Norepinephrine transporter | 2 |
Data from ChEMBL 36 via Core Engine