Compound Detail
CHEMBL379755
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Basic Information
| ChEMBL ID | CHEMBL379755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZXIQLJNAIYPLZ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
440.6
MW (Da)
5.65
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.41
Ki 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.54 | 6.54 | 290.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.94 | 5.94 | 1160.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.63 | 5.63 | 2320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 290.0 | nM | 6.54 | Displacement of [3H]paroxetine from human 5HTT | 16854064 |
| Sodium-dependent dopamine transporter | IC50 | = | 390.0 | nM | 6.41 | Displacement of [3H]WIN-35428 from human DAT | 16854064 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1160.0 | nM | 5.94 | Displacement of [3H]nisoxetine from human NET | 16854064 |
| Sodium-dependent serotonin transporter | IC50 | = | 1200.0 | nM | 5.92 | Displacement of [3H]paroxetine from human 5HTT | 16854064 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 2320.0 | nM | 5.63 | Displacement of [3H]nisoxetine from human NET | 16854064 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16854064 | 10.1021/jm060287w | Sodium-dependent serotonin transporter | 2 |
| 16854064 | 10.1021/jm060287w | Sodium-dependent noradrenaline transporter | 2 |
| 16854064 | 10.1021/jm060287w | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine