Compound Detail
CHEMBL3769930
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Basic Information
| ChEMBL ID | CHEMBL3769930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMEIMTHKRVPONN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
330.5
MW (Da)
2.88
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 9.13 | 9.13 | 0.7 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 9.13 | 9.13 | 0.7 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.46 | 7.46 | 34.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.7413 | nM | 9.13 | Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain m... | 26874044 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.74 | nM | 9.13 | Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition con... | 36716640 |
| Unchecked | Ki | = | 34.67 | nM | 7.46 | Displacement of [3H]DTG from sigma-2 receptor in guinea pig brain membranes afte... | 26874044 |
| Sigma intracellular receptor 2 | Ki | = | 35.0 | nM | 7.46 | Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition con... | 36716640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26874044 | 10.1016/j.ejmech.2016.01.059 | Unchecked | 4 |
| 26874044 | 10.1016/j.ejmech.2016.01.059 | Rattus norvegicus | 3 |
| 26874044 | 10.1016/j.ejmech.2016.01.059 | Sigma non-opioid intracellular receptor 1 | 1 |
| 26874044 | 10.1016/j.ejmech.2016.01.059 | 5-hydroxytryptamine receptor 1A | 1 |
| 36716640 | 10.1016/j.ejmech.2023.115163 | Sigma non-opioid intracellular receptor 1 | 1 |
| 36716640 | 10.1016/j.ejmech.2023.115163 | Sigma intracellular receptor 2 | 1 |
| 36716640 | 10.1016/j.ejmech.2023.115163 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine