Compound Detail
CHEMBL2064616
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Basic Information
| ChEMBL ID | CHEMBL2064616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDRNNYAJXYKXEA-AMZMEHNNSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
4.96
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vesicular acetylcholine transporter CHEMBL2125 | Ki | 8.03 | 7.945 | 9.3 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.86 | 6.86 | 137.5 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 6.82 | 6.82 | 150.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vesicular acetylcholine transporter | Ki | = | 9.3 | nM | 8.03 | Displacement of [125I]O-iodo-trans-decalinvesamicol from VAChT in Sprague-Dawley... | 22831799 |
| Vesicular acetylcholine transporter | Ki | = | 13.8 | nM | 7.86 | Displacement of (-)-[3H]vesamicol from VAChT in Sprague-Dawley rat cerebral memb... | 22831799 |
| Unchecked | Ki | = | 137.5 | nM | 6.86 | Displacement of [3H]DTG from sigma2 receptor in Sprague-Dawley rat liver membran... | 22831799 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 150.7 | nM | 6.82 | Displacement of (+)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat c... | 22831799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22831799 | 10.1016/j.bmc.2012.06.040 | Vesicular acetylcholine transporter | 2 |
| 22831799 | 10.1016/j.bmc.2012.06.040 | Sigma non-opioid intracellular receptor 1 | 1 |
| 22831799 | 10.1016/j.bmc.2012.06.040 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine