Compound Detail
CHEMBL4777042
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Basic Information
| ChEMBL ID | CHEMBL4777042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSHITXHQSAECLX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
408.6
MW (Da)
5.17
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.11 | 7.11 | 78.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 18.0 | nM | 7.75 | Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain mem... | 32087465 |
| Mu-type opioid receptor | Ki | = | 78.0 | nM | 7.11 | Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO... | 32087465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32087465 | 10.1016/j.ejmech.2020.112144 | Sigma non-opioid intracellular receptor 1 | 1 |
| 32087465 | 10.1016/j.ejmech.2020.112144 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine