Compound Detail
CHEMBL4563981
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Basic Information
| ChEMBL ID | CHEMBL4563981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSCMDSDVNPOTBT-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
3.07
ALogP
5
HBA
0
HBD
33.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.59 | 8.16 | 2.6 | 3 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 7.3 | 7.3 | 50.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 2.57 | nM | 8.59 | Displacement of [3H]-DTG from sigma2 receptor in rat brain membranes after 120 m... | 30685525 |
| Unchecked | Ki | = | 2.57 | nM | 8.59 | Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... | - |
| Unchecked | Ki | = | 2.57 | nM | 8.59 | Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... | - |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 50.22 | nM | 7.3 | Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain membranes ... | 30685525 |
| Unchecked | Ki | = | 50.2 | nM | 7.3 | Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... | - |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 50.2 | nM | 7.3 | Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30685525 | 10.1016/j.ejmech.2019.01.019 | Sigma intracellular receptor 2 | 1 |
| 30685525 | 10.1016/j.ejmech.2019.01.019 | Sigma non-opioid intracellular receptor 1 | 1 |
| 30685525 | 10.1016/j.ejmech.2019.01.019 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine