Compound Detail
CHEMBL68177
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NC(=O)[C@@H]1CCCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL68177 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | RAYNTFITBYGTEZ-MYGLTJDJSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
-1.26
ALogP
7
HBA
7
HBD
205.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
Ki 2 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.28 | 6.28 | 522.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.88 | 5.88 | 1320.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.07 | 5.07 | 8570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 9.55 | nM | 8.02 | Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DA... | 2822930 |
| Mu-type opioid receptor | IC50 | = | 522.0 | nM | 6.28 | Inhibitory activity towards electrically induced contractions in guinea pig ileu... | 2822930 |
| Delta-type opioid receptor | Ki | = | 1320.0 | nM | 5.88 | Inhibition of [3H]DSLET binding to rat brain membrane Opioid receptor delta 1 | 2822930 |
| Delta-type opioid receptor | IC50 | = | 8570.0 | nM | 5.07 | Inhibitory activity towards electrically induced contractions in mouse vas defer... | 2822930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2822930 | 10.1021/jm00394a027 | Mu-type opioid receptor | 4 |
| 2822930 | 10.1021/jm00394a027 | Delta-type opioid receptor | 4 |
| 2822930 | 10.1021/jm00394a027 | Opioid receptors; mu & delta | 1 |
| 2822930 | 10.1021/jm00394a027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine