Compound Detail
CHEMBL20999
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CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL20999 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YPPRCUDGBIDEFW-PEAOEFARSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
937.1
MW (Da)
0.33
ALogP
12
HBA
11
HBD
329.9
PSA (Ų)
0.04
QED
3
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.49 | 7.49 | 32.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.12 | nM | 9.92 | Compound was tested for its binding affinity against opioid receptor delta using... | 1313878 |
| Mu-type opioid receptor | Ki | = | 32.6 | nM | 7.49 | Compound was tested for its binding affinity against opioid receptor mu using [3... | 1313878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1313878 | 10.1021/jm00085a009 | Delta-type opioid receptor | 1 |
| 1313878 | 10.1021/jm00085a009 | Mu-type opioid receptor | 1 |
| 1313878 | 10.1021/jm00085a009 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine