Compound Detail
CHEMBL3084929
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Nc1ccc(CCCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
Basic Information
| ChEMBL ID | CHEMBL3084929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHGBXYCHZGQKIJ-WLNZHLEZSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
6.67
ALogP
3
HBA
1
HBD
38.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.53 | 7.53 | 29.7 | 3 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 6.87 | 6.87 | 134.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 29.66 | nM | 7.53 | The compound was tested for binding affinity towards dopamine transporter in rat... | - |
| Sodium-dependent dopamine transporter | Ki | = | 29.7 | nM | 7.53 | Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putam... | 10737741 |
| Sodium-dependent dopamine transporter | Ki | = | 29.7 | nM | 7.53 | Displacement of [3H]WIN-35 428 binding at dopamine transporter (DAT) in rat caud... | 11728190 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 134.0 | nM | 6.87 | Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate... | 10737741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10139-1 | Sodium-dependent dopamine transporter | 1 |
| 10737741 | 10.1021/jm990265s | Sodium-dependent dopamine transporter | 1 |
| 10737741 | 10.1021/jm990265s | Muscarinic acetylcholine receptor M1 | 1 |
| 11728190 | 10.1021/jm0101904 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine