Compound Detail
CHEMBL126019
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Basic Information
| ChEMBL ID | CHEMBL126019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXHPZDGAIGSHFQ-FQEVSTJZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
386.3
MW (Da)
4.46
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma 2 receptor CHEMBL613288 | Ki | 7.9 | 7.9 | 12.7 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.97 | 6.97 | 106.8 | 1 |
| Vesicular acetylcholine transporter CHEMBL4767 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma 2 receptor | Ki | = | 12.7 | nM | 7.9 | Sigma 2 binding assay was done rat liver membrane, by labeling the binding site ... | 9397171 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 106.8 | nM | 6.97 | Sigma-1 binding assay was done in guinea pig membranes by labeling the binding s... | 9397171 |
| Vesicular acetylcholine transporter | Ki | = | 600.0 | nM | 6.22 | Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles | 9397171 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9397171 | 10.1021/jm970326r | Vesicular acetylcholine transporter | 1 |
| 9397171 | 10.1021/jm970326r | Sigma non-opioid intracellular receptor 1 | 1 |
| 9397171 | 10.1021/jm970326r | Sigma 2 receptor | 1 |
| 9397171 | 10.1021/jm970326r | Dopamine receptor D2 and D3 | 1 |
| 18324757 | 10.1021/jm700961r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine