Compound Detail
CHEMBL125289
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CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL125289 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KPKLKHNZIHLGRE-GIIACPISSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
758.8
MW (Da)
-2.94
ALogP
11
HBA
11
HBD
329.9
PSA (Ų)
0.06
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.34 | 7.34 | 45.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.43 | 5.43 | 3720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 45.5 | nM | 7.34 | Binding affinity was determined on delta [3H]DPDPE site in rat brain synaptosome... | 8254604 |
| Mu-type opioid receptor | Ki | = | 3720.0 | nM | 5.43 | Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by... | 8254604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8254604 | 10.1021/jm00076a001 | Delta-type opioid receptor | 1 |
| 8254604 | 10.1021/jm00076a001 | Mu-type opioid receptor | 1 |
| 8254604 | 10.1021/jm00076a001 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine