Compound Detail
CHEMBL540277
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CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCC(COC(=O)CCC(=O)OCC2CCN([C@H]3CCCC[C@@H]3N(C)C(=O)Cc3cccc4occc34)C2)C1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL540277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKYYNQJESUBTHP-VPZXBRODSA-N |
| Parent Compound | CHEMBL1190146 |
| Active Moiety | CHEMBL1190146 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
823.0
MW (Da)
7.01
ALogP
10
HBA
0
HBD
126.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 180.0 | nM | 6.75 | Binding affinity towards opioid receptor kappa was determined | 2567782 |
| Mu-type opioid receptor | Ki | = | 800.0 | nM | 6.1 | 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