Compound Detail
CHEMBL4777306
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Basic Information
| ChEMBL ID | CHEMBL4777306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTHSSTHWHHWWSB-MOPGFXCFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
283.4
MW (Da)
4.26
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 6.82 | 6.82 | 152.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.28 | 6.28 | 531.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 8.0 | nM | 8.1 | Binding affinity to sigma-1 receptor (unknown origin) | 33111525 |
| Sigma intracellular receptor 2 | Ki | = | 152.0 | nM | 6.82 | Binding affinity to sigma-2 receptor (unknown origin) | 33111525 |
| Alpha-2A adrenergic receptor | Ki | = | 531.0 | nM | 6.28 | Binding affinity to alpha 2A adrenoceptor (unknown origin) | 33111525 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33111525 | 10.1021/acs.jmedchem.0c01192 | Sigma non-opioid intracellular receptor 1 | 1 |
| 33111525 | 10.1021/acs.jmedchem.0c01192 | Sigma intracellular receptor 2 | 1 |
| 33111525 | 10.1021/acs.jmedchem.0c01192 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine