Compound Detail
CHEMBL3084893
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CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc([N+](=O)[O-])c1)C2
Basic Information
| ChEMBL ID | CHEMBL3084893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNKSUONYUGXCCC-QHGOKARQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
4.33
ALogP
4
HBA
0
HBD
55.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Ki 1 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.73 | 6.73 | 187.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.1 | 6.1 | 795.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 187.0 | nM | 6.73 | Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate... | 10479283 |
| Sodium-dependent dopamine transporter | IC50 | = | 795.0 | nM | 6.1 | Inhibition of [3H]dopamine uptake in rat caudate putamen tissue. | 10479283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479283 | 10.1021/jm980701v | Sodium-dependent dopamine transporter | 2 |
Data from ChEMBL 36 via Core Engine