Compound Detail
CHEMBL3589734
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O=C(Nc1cccc2c1C[C@@H](N1CCC(Cc3ccccc3)CC1)[C@H](O)C2)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL3589734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXTDPZPDZBHFKH-VSGBNLITSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
4.86
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vesicular acetylcholine transporter CHEMBL2125 | Ki | 6.28 | 6.28 | 527.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 5.75 | 5.75 | 1773.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.68 | 5.68 | 2079.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vesicular acetylcholine transporter | Ki | = | 527.0 | nM | 6.28 | Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membrane... | 26071858 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1773.0 | nM | 5.75 | Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat c... | 26071858 |
| Unchecked | Ki | = | 2079.0 | nM | 5.68 | Displacement of [3H]DTG from sigma2 receptor in Sprague-Dawley rat liver membran... | 26071858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26071858 | 10.1016/j.ejmech.2015.05.033 | Unchecked | 3 |
| 26071858 | 10.1016/j.ejmech.2015.05.033 | Vesicular acetylcholine transporter | 1 |
| 26071858 | 10.1016/j.ejmech.2015.05.033 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine