Compound Detail
CHEMBL132164
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CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL132164 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ATPLUIZXQQGNRT-BLZAPJNSSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
822.0
MW (Da)
-1.08
ALogP
10
HBA
10
HBD
293.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.33
Ki 2 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 9.33 | 9.33 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.44 | 8.44 | 3.7 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.76 | 7.76 | 17.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.467 | nM | 9.33 | Inhibition of electrically evoked contractions in mouse vas deferens | 1331451 |
| Delta-type opioid receptor | Ki | = | 3.66 | nM | 8.44 | Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane | 1331451 |
| Mu-type opioid receptor | Ki | = | 17.5 | nM | 7.76 | Inhibition of [3H]- ]DAMGO binding to mu receptor from rat brain membrane | 1331451 |
| Mu-type opioid receptor | IC50 | = | 102.0 | nM | 6.99 | Inhibition of electrically evoked contractions in Guinea pig ileum | 1331451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331451 | 10.1021/jm00099a025 | Mu-type opioid receptor | 4 |
| 1331451 | 10.1021/jm00099a025 | Delta-type opioid receptor | 4 |
| 1331451 | 10.1021/jm00099a025 | Opioid receptors; mu & delta | 1 |
| 1331451 | 10.1021/jm00099a025 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine