Compound Detail
CHEMBL28401
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CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL28401 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | GYMQUJJDQNJGFH-RCEFDBTISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
782.9
MW (Da)
-1.27
ALogP
10
HBA
10
HBD
301.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.82 | 6.82 | 152.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.2 | nM | 9.7 | Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of r... | 1849997 |
| Mu-type opioid receptor | Ki | = | 152.8 | nM | 6.82 | 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