Compound Detail
CHEMBL4226233
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Basic Information
| ChEMBL ID | CHEMBL4226233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEYRAFLEUJPWFS-NHCUHLMSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
311.5
MW (Da)
4.43
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.28 | 7.28 | 53.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 6.0 | nM | 8.22 | Binding affinity to human SERT expressed in HEK293 cells after 60 mins in presen... | 28731336 |
| Sodium-dependent noradrenaline transporter | Ki | = | 10.0 | nM | 8.0 | Binding affinity to human NET expressed in HEK293 cells after 60 mins in presenc... | 28731336 |
| Sodium-dependent dopamine transporter | Ki | = | 53.0 | nM | 7.28 | Binding affinity to human DAT expressed in HEK293 cells after 60 mins in presenc... | 28731336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28731336 | 10.1021/acs.jmedchem.6b01827 | Sodium-dependent serotonin transporter | 1 |
| 28731336 | 10.1021/acs.jmedchem.6b01827 | Sodium-dependent noradrenaline transporter | 1 |
| 28731336 | 10.1021/acs.jmedchem.6b01827 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine