Compound Detail
CHEMBL265454
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O[C@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL265454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FESQDZTUIIZPPV-GMQQYTKMSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
4.84
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.8 | 6.495 | 160.0 | 2 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.14 | 6.14 | 728.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.13 | 5.13 | 7344.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 160.0 | nM | 6.8 | Inhibition of [3H]dopamine uptake in DAT in rat striatum | 18249549 |
| Sodium-dependent dopamine transporter | Ki | = | 649.0 | nM | 6.19 | Displacement of [3H]WIN-from DAT in rat striatum | 18249549 |
| Norepinephrine transporter | Ki | = | 728.0 | nM | 6.14 | Inhibition of [3H]NE uptake in NET in rat cerebral cortex | 18249549 |
| Sodium-dependent serotonin transporter | Ki | = | 7344.0 | nM | 5.13 | Inhibition of [3H]5HT uptake in SERT in rat cerebral cortex | 18249549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18249549 | 10.1016/j.bmc.2008.01.009 | Sodium-dependent dopamine transporter | 3 |
| 18249549 | 10.1016/j.bmc.2008.01.009 | Unchecked | 2 |
| 18249549 | 10.1016/j.bmc.2008.01.009 | Sodium-dependent serotonin transporter | 1 |
| 18249549 | 10.1016/j.bmc.2008.01.009 | Norepinephrine transporter | 1 |
Data from ChEMBL 36 via Core Engine