Compound Detail
CHEMBL20422
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL20422 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JKUAGTDNRMQMGX-BYNCPHGUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
757.9
MW (Da)
-0.29
ALogP
10
HBA
9
HBD
272.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.86 | 7.86 | 13.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.25 | 6.25 | 567.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 13.9 | nM | 7.86 | Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 | 1313878 |
| Mu-type opioid receptor | Ki | = | 567.1 | nM | 6.25 | Inhibition of [3H]DAGO binding to rat Opioid receptor mu 1 | 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