Compound Detail
CHEMBL583274
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NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL583274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXTSWSKHKLPWOE-PMUGGPHNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
742.9
MW (Da)
1.76
ALogP
9
HBA
7
HBD
205.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.48 | 9.48 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.33 | nM | 9.48 | Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C... | 19788201 |
| Kappa-type opioid receptor | Ki | = | 5.8 | nM | 8.24 | Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... | 19788201 |
| Delta-type opioid receptor | Ki | = | 34.0 | nM | 7.47 | Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in ra... | 19788201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19788201 | 10.1021/jm9007483 | Delta-type opioid receptor | 3 |
| 19788201 | 10.1021/jm9007483 | Kappa-type opioid receptor | 2 |
| 19788201 | 10.1021/jm9007483 | Mu-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine