Compound Detail
CHEMBL29003
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COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL29003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOFBLHFZYVLHCQ-QCDSWUKFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
4.99
ALogP
5
HBA
1
HBD
45.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 3.0 | nM | 8.52 | Binding affinity towards rat serotonin transporter (SERT) | 12657288 |
| Sodium-dependent dopamine transporter | Ki | = | 18.0 | nM | 7.75 | Binding affinity towards dopamine transporter (DAT) | 12657288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657288 | 10.1016/s0960-894x(03)00108-2 | Sodium-dependent dopamine transporter | 1 |
| 12657288 | 10.1016/s0960-894x(03)00108-2 | Sodium-dependent serotonin transporter | 1 |
| 12657288 | 10.1016/s0960-894x(03)00108-2 | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine