Compound Detail
CHEMBL1773306
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COc1cccc([C@@H](O)CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)c1
Basic Information
| ChEMBL ID | CHEMBL1773306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYXMIZFRSKEIMP-RNXOBYDBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
417.6
MW (Da)
4.70
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.9 | 6.9 | 125.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.37 | 6.37 | 429.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.96 | 5.96 | 1092.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 125.0 | nM | 6.9 | Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation | 21446715 |
| Unchecked | Ki | = | 429.0 | nM | 6.37 | Inhibition of NET in rat cerebral cortex assessed as [3H]norepinephrine accumula... | 21446715 |
| Sodium-dependent serotonin transporter | Ki | = | 1092.0 | nM | 5.96 | Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation | 21446715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21446715 | 10.1021/jm200020a | Unchecked | 4 |
| 21446715 | 10.1021/jm200020a | Sodium-dependent dopamine transporter | 1 |
| 21446715 | 10.1021/jm200020a | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine