Compound Detail
CHEMBL556414
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CO[C@H]1C[C@H](N(C)C(=O)Cc2cccc3sccc23)[C@@H](N2CCCC2)C[C@H]1OC.Cl
Basic Information
| ChEMBL ID | CHEMBL556414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBYOUQLOQCNWNE-BEDAOZLISA-N |
| Parent Compound | CHEMBL1196308 |
| Active Moiety | CHEMBL1196308 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
3.56
ALogP
5
HBA
0
HBD
42.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 18.0 | nM | 7.75 | Binding affinity towards opioid receptor kappa was determined | 2567782 |
| Mu-type opioid receptor | Ki | = | 2800.0 | nM | 5.55 | Binding affinity towards opioid receptor mu was determined | 2567782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2567782 | 10.1021/jm00127a036 | Mu-type opioid receptor | 2 |
| 2567782 | 10.1021/jm00127a036 | Kappa-type opioid receptor | 1 |
| 2567782 | 10.1021/jm00127a036 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine