Compound Detail
CHEMBL495726
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CC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL495726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGEKBRAUIATXBS-PMERELPUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
5.29
ALogP
5
HBA
0
HBD
36.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.66 | 7.66 | 21.7 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.12 | 7.12 | 75.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.08 | 6.08 | 835.0 | 1 |
| Transporter CHEMBL6184 | Ki | 5.98 | 5.98 | 1050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 21.7 | nM | 7.66 | Displacement of [3H]WIN-35428 from DAT in rat striatum membrane | 18774292 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 75.0 | nM | 7.12 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 18774292 |
| Sodium-dependent serotonin transporter | Ki | = | 835.0 | nM | 6.08 | Displacement of [3H]citalopram from SERT in rat brain stem membrane | 18774292 |
| Transporter | Ki | = | 1050.0 | nM | 5.98 | Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane | 18774292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18774292 | 10.1016/j.bmcl.2008.08.065 | Unchecked | 3 |
| 18774292 | 10.1016/j.bmcl.2008.08.065 | Sigma non-opioid intracellular receptor 1 | 1 |
| 18774292 | 10.1016/j.bmcl.2008.08.065 | Transporter | 1 |
| 18774292 | 10.1016/j.bmcl.2008.08.065 | Sodium-dependent serotonin transporter | 1 |
| 18774292 | 10.1016/j.bmcl.2008.08.065 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine