Compound Detail
CHEMBL542881
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Basic Information
| ChEMBL ID | CHEMBL542881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGMGPBOHKAHDQQ-APTPAJQOSA-N |
| Parent Compound | CHEMBL1191742 |
| Active Moiety | CHEMBL1191742 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
3.30
ALogP
4
HBA
1
HBD
45.8
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3465 | Ki | 6.94 | 6.94 | 115.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 31.0 | nM | 7.51 | Binding affinity for mouse opioid receptor mu | 2549247 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 115.0 | nM | 6.94 | Binding affinity for mouse sigma opioid receptor | 2549247 |
| Kappa-type opioid receptor | Ki | = | 190.0 | nM | 6.72 | Binding affinity for mouse opioid receptor kappa | 2549247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2549247 | 10.1021/jm00129a031 | Kappa-type opioid receptor | 1 |
| 2549247 | 10.1021/jm00129a031 | Mu-type opioid receptor | 1 |
| 2549247 | 10.1021/jm00129a031 | Sigma non-opioid intracellular receptor 1 | 1 |
| 2549247 | 10.1021/jm00129a031 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine