Compound Detail
CHEMBL2321994
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Basic Information
| ChEMBL ID | CHEMBL2321994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLSUBNPMUSWHLS-HNNXBMFYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
245.3
MW (Da)
2.44
ALogP
3
HBA
2
HBD
45.4
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 400.0 | nM | 6.4 | Inhibition of human recombinant DAT expressed in HEK cells | 24900562 |
| Sodium-dependent noradrenaline transporter | Ki | = | 430.0 | nM | 6.37 | Inhibition of human recombinant NET expressed in HEK cells | 24900562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900562 | 10.1021/ml300262e | Cytochrome P450 2D6 | 1 |
| 24900562 | 10.1021/ml300262e | Liver microsomes | 1 |
| 24900562 | 10.1021/ml300262e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24900562 | 10.1021/ml300262e | Sodium-dependent serotonin transporter | 1 |
| 24900562 | 10.1021/ml300262e | Sodium-dependent dopamine transporter | 1 |
| 24900562 | 10.1021/ml300262e | Sodium-dependent noradrenaline transporter | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine