Compound Detail
CHEMBL86765
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CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL86765 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JIFGFHCNSVBRAC-OBWLXNIXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
739.9
MW (Da)
-0.13
ALogP
9
HBA
9
HBD
258.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.35 | 8.35 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.11 | nM | 9.96 | Affinity was assessed using competitive binding assay labeled with [3H]DPDPE (6.... | 9258365 |
| Mu-type opioid receptor | Ki | = | 4.48 | nM | 8.35 | Affinity was assessed using competitive binding assay labeled with [3H]- DAGO (1... | 9258365 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9258365 | 10.1021/jm9700530 | Delta-type opioid receptor | 1 |
| 9258365 | 10.1021/jm9700530 | Mu-type opioid receptor | 1 |
| 9258365 | 10.1021/jm9700530 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine