Compound Detail
CHEMBL330651
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Basic Information
| ChEMBL ID | CHEMBL330651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLFWHXZCZSUEDV-OXOOOYADSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
342.3
MW (Da)
4.12
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.26
IC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 8.26 | 7.63 | 5.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 1.9 | nM | 8.72 | In vitro potency for inhibiting [3H]- dopamine uptake in rat brain was determine... | 12825932 |
| Sodium-dependent dopamine transporter | Ki | = | 5.54 | nM | 8.26 | In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligan... | 12825932 |
| Sodium-dependent dopamine transporter | Ki | = | 100.0 | nM | 7.0 | Binding affinity towards dopamine transporter | 12825932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825932 | 10.1021/jm0300375 | Sodium-dependent dopamine transporter | 3 |
Data from ChEMBL 36 via Core Engine