Compound Detail
CHEMBL607431
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COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
Basic Information
| ChEMBL ID | CHEMBL607431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSYGBVSQKPLETJ-RQZKWSAFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
401.4
MW (Da)
4.10
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.74 | 5.74 | 1830.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.47 | 5.47 | 3380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 1830.0 | nM | 5.74 | Binding affinity of [3H]citalopram for serotonin transporter in monkey | 8027983 |
| Sodium-dependent dopamine transporter | IC50 | = | 3380.0 | nM | 5.47 | Displacement of [3H]WIN-35428 from monkey dopamine transporter | 8027983 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8027983 | 10.1021/jm00039a014 | Sodium-dependent dopamine transporter | 1 |
| 8027983 | 10.1021/jm00039a014 | Sodium-dependent serotonin transporter | 1 |
| 8027983 | 10.1021/jm00039a014 | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine