Compound Detail
CHEMBL304431
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
CN1C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL304431 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VOICTBLLXAGMMO-BJESRGMDSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
-0.91
ALogP
7
HBA
6
HBD
196.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.86
Ki 2 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.86 | 5.86 | 1380.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.45 | 5.45 | 3570.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.19 | 5.19 | 6460.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 4.55 | 4.55 | 28100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 1380.0 | nM | 5.86 | Inhibitory activity towards electrically induced contractions in mouse vas defer... | 2822930 |
| Mu-type opioid receptor | Ki | = | 3570.0 | nM | 5.45 | Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DA... | 2822930 |
| Mu-type opioid receptor | IC50 | = | 6460.0 | nM | 5.19 | Inhibitory activity towards electrically induced contractions in guinea pig ileu... | 2822930 |
| Delta-type opioid receptor | Ki | = | 28100.0 | nM | 4.55 | Inhibition of [3H]DSLET binding to rat brain membrane Opioid receptor delta 1 | 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