Compound Detail
CHEMBL545654
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Basic Information
| ChEMBL ID | CHEMBL545654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNVKRYCPCSRBJS-JAXOOIEVSA-N |
| Parent Compound | CHEMBL1194136 |
| Active Moiety | CHEMBL1194136 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
343.5
MW (Da)
4.39
ALogP
4
HBA
0
HBD
29.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.58 | 6.58 | 261.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.48 | 5.48 | 3340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 261.0 | nM | 6.58 | Binding affinity towards opioid receptor kappa was determined | 2567782 |
| Mu-type opioid receptor | Ki | = | 3340.0 | nM | 5.48 | 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