Compound Detail
CHEMBL294982
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CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL294982 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AZBYBIVLEPNUQU-YXAWXADKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
612.7
MW (Da)
-0.92
ALogP
8
HBA
8
HBD
243.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 99.0 | nM | 7.0 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane | 1851843 |
| Delta-type opioid receptor | IC50 | = | 220.0 | nM | 6.66 | In vitro opioid receptor delta mediated mouse vas deferens (MVD) assay | 1851843 |
| Mu-type opioid receptor | IC50 | = | 640.0 | nM | 6.19 | Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane | 1851843 |
| Mu-type opioid receptor | IC50 | = | 650.0 | nM | 6.19 | Inhibition of opioid receptor mu in guinea pig ileum (GPI) | 1851843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1851843 | 10.1021/jm00109a019 | Mu-type opioid receptor | 3 |
| 1851843 | 10.1021/jm00109a019 | Delta-type opioid receptor | 2 |
| 1851843 | 10.1021/jm00109a019 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine