Compound Detail
CHEMBL3084932
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[N-]=[N+]=Nc1ccc(CCCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1I
Basic Information
| ChEMBL ID | CHEMBL3084932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOXZYSCOYUCGGH-UQWUFBTJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
628.5
MW (Da)
8.64
ALogP
3
HBA
0
HBD
61.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.8 | 6.8 | 159.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 159.0 | nM | 6.8 | The compound was tested for binding affinity towards dopamine transporter in rat... | - |
| Sodium-dependent dopamine transporter | Ki | = | 159.0 | nM | 6.8 | Displacement of [3H]WIN-35 428 binding at dopamine transporter (DAT) in rat caud... | 11728190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10139-1 | Sodium-dependent dopamine transporter | 1 |
| 11728190 | 10.1021/jm0101904 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine