Compound Detail
CHEMBL341139
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Basic Information
| ChEMBL ID | CHEMBL341139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGDSZKSHJGFASX-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.5
MW (Da)
4.77
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Dopamine receptor D2 and D3 CHEMBL2111342 | Ki | 7.6 | 7.6 | 25.3 | 1 |
| Vesicular acetylcholine transporter CHEMBL4767 | Ki | 7.07 | 7.07 | 85.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1.8 | nM | 8.74 | Sigma-1 binding assay was done in guinea pig membranes by labeling the binding s... | 9397171 |
| Sigma 2 receptor | Ki | = | 3.3 | nM | 8.48 | Sigma 2 binding assay was done rat liver membrane, by labeling the binding site ... | 9397171 |
| Dopamine receptor D2 and D3 | Ki | = | 25.3 | nM | 7.6 | In vitro binding affinity for D2/D3 receptors in rat striatal homogenates by [12... | 9397171 |
| Vesicular acetylcholine transporter | Ki | = | 85.0 | nM | 7.07 | 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