Compound Detail
CHEMBL112708
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Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL112708 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CFAAVEWLIQGTCN-SDHOMARFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
583.7
MW (Da)
0.45
ALogP
7
HBA
7
HBD
199.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 5.6 | 5.6 | 2505.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.05 | 5.05 | 8924.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2505.0 | nM | 5.6 | Binding affinity was determined towards Opioid receptor mu 1 in rat brain synapt... | 11212102 |
| Delta-type opioid receptor | Ki | = | 8924.0 | nM | 5.05 | Binding affinity was determined towards Opioid receptor delta 1 in rat brain syn... | 11212102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11212102 | 10.1016/s0960-894x(00)00665-x | Mu-type opioid receptor | 3 |
| 11212102 | 10.1016/s0960-894x(00)00665-x | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine