Compound Detail
CHEMBL30066
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CSCC[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](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL30066 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PPDTYIYJTWSBPI-JAKNUFFNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
939.1
MW (Da)
-1.39
ALogP
13
HBA
12
HBD
367.2
PSA (Ų)
0.04
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.47 | 5.47 | 3408.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 3.08 | nM | 8.51 | Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of r... | 1849997 |
| Mu-type opioid receptor | Ki | = | 3408.0 | nM | 5.47 | Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat ... | 1849997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1849997 | 10.1021/jm00108a017 | Mu-type opioid receptor | 1 |
| 1849997 | 10.1021/jm00108a017 | Delta-type opioid receptor | 1 |
| 1849997 | 10.1021/jm00108a017 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine