Compound Detail
CHEMBL121946
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@](C)(Cc1ccccc1)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 | CHEMBL121946 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ANGDKQRQFHANRW-YENVRXEQSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
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
21
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.31
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.31 | 7.235 | 48.6 | 2 |
| Mu-type opioid receptor CHEMBL2858 | IC50 | 6.3 | 6.28 | 498.0 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.87 | 5.67 | 1360.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 48.6 | nM | 7.31 | Binding affinity was determined on delta [3H]DPDPE site in rat brain synaptosome... | 8254604 |
| Delta-type opioid receptor | Ki | = | 69.1 | nM | 7.16 | Binding affinity was determined on delta [3H]DPDPE site in rat brain synaptosome... | 8254604 |
| Mu-type opioid receptor | IC50 | = | 498.0 | nM | 6.3 | Tested for inhibition of amplification of electrically induced twitch in mouse v... | 8254604 |
| Mu-type opioid receptor | IC50 | = | 554.0 | nM | 6.26 | Tested for inhibition of amplification of electrically induced twitch in mouse v... | 8254604 |
| Mu-type opioid receptor | Ki | = | 1360.0 | nM | 5.87 | Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by... | 8254604 |
| Mu-type opioid receptor | Ki | = | 3400.0 | nM | 5.47 | 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 | 4 |
| 8254604 | 10.1021/jm00076a001 | Mu-type opioid receptor | 4 |
| 8254604 | 10.1021/jm00076a001 | Opioid receptors; mu & delta | 2 |
| 8254604 | 10.1021/jm00076a001 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine