Compound Detail
CHEMBL2064617
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Basic Information
| ChEMBL ID | CHEMBL2064617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBAUXYUOKBLCFC-IKJYFWGWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
313.5
MW (Da)
4.20
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vesicular acetylcholine transporter CHEMBL2125 | Ki | 7.87 | 7.87 | 13.6 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.17 | 7.17 | 68.3 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 7.13 | 7.13 | 74.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vesicular acetylcholine transporter | Ki | = | 13.6 | nM | 7.87 | Displacement of (-)-[3H]vesamicol from VAChT in Sprague-Dawley rat cerebral memb... | 22831799 |
| Unchecked | Ki | = | 68.3 | nM | 7.17 | Displacement of [3H]DTG from sigma2 receptor in Sprague-Dawley rat liver membran... | 22831799 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 74.1 | nM | 7.13 | 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 | 1 |
| 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