Compound Detail
CHEMBL380056
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL380056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFWKSCDPOYKBDG-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
412.6
MW (Da)
5.37
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.82
Ki 2 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.03 | 7.03 | 94.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.97 | 5.97 | 1060.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.67 | 5.67 | 2130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 94.0 | nM | 7.03 | Displacement of [3H]paroxetine from human 5HTT | 16854064 |
| Sodium-dependent dopamine transporter | IC50 | = | 150.0 | nM | 6.82 | Displacement of [3H]WIN-35428 from human DAT | 16854064 |
| Sodium-dependent serotonin transporter | IC50 | = | 380.0 | nM | 6.42 | Displacement of [3H]paroxetine from human 5HTT | 16854064 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1060.0 | nM | 5.97 | Displacement of [3H]nisoxetine from human NET | 16854064 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 2130.0 | nM | 5.67 | 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