Compound Detail
CHEMBL255054
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O[C@H]1c2ccccc2CC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL255054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLRAWBWOQSHDSR-VAVYLYDRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
4.98
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 18.0 | nM | 7.75 | Displacement of [125I]RTI55 from DAT in rat brain synaptosomes | 17127069 |
| Sodium-dependent serotonin transporter | Ki | = | 32.0 | nM | 7.5 | Displacement of [125I]RTI55 from SERT in rat brain synaptosomes | 17127069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17127069 | 10.1016/j.bmc.2006.09.070 | Sodium-dependent dopamine transporter | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Sodium-dependent serotonin transporter | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine