Compound Detail
CHEMBL87414
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Basic Information
| ChEMBL ID | CHEMBL87414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXJUXLMPTUNFRY-DNQXCXABSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
3.74
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vesicular acetylcholine transporter CHEMBL3313 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Vesicular acetylcholine transporter CHEMBL4767 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 7.17 | 7.17 | 67.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vesicular acetylcholine transporter | Ki | = | 0.36 | nM | 9.44 | Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles | 9397171 |
| Vesicular acetylcholine transporter | Ki | = | 0.36 | nM | 9.44 | In vitro binding affinity to vesamicol receptor using [3H]vesamicol. | 8057300 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 25.0 | nM | 7.6 | Sigma-1 binding assay was done in guinea pig membranes by labeling the binding s... | 9397171 |
| Sigma 2 receptor | Ki | = | 67.0 | nM | 7.17 | Sigma 2 binding assay was done rat liver membrane, by labeling the binding site ... | 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 |
| 8057300 | 10.1021/jm00042a010 | Vesicular acetylcholine transporter | 1 |
Data from ChEMBL 36 via Core Engine