Compound Detail
CHEMBL4216717
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Basic Information
| ChEMBL ID | CHEMBL4216717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPWVWCNYLHIEJF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
3.71
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.72 | 6.72 | 192.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 6.5 | 6.5 | 316.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.3 | 6.3 | 502.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 192.0 | nM | 6.72 | Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guinea pig brain co... | - |
| Sigma intracellular receptor 2 | Ki | = | 316.0 | nM | 6.5 | Displacement of [3H]DTG from sigma2 receptor in Sprague-Dawley rat liver membran... | - |
| Mu-type opioid receptor | Ki | = | 502.0 | nM | 6.3 | Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00441E | Delta-type opioid receptor | 1 |
| - | 10.1039/C6MD00441E | Mu-type opioid receptor | 1 |
| - | 10.1039/C6MD00441E | Kappa-type opioid receptor | 1 |
| - | 10.1039/C6MD00441E | Sigma non-opioid intracellular receptor 1 | 1 |
| - | 10.1039/C6MD00441E | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine