Compound Detail
CHEMBL281140
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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(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL281140 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CJAORFIPPWIGPG-PKNMDTBHSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
1
Known Names
Molecular Properties
768.9
MW (Da)
-1.66
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
IC50 6 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
| Mus musculus CHEMBL375 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 8.96 | 8.89 | 1.1 | 2 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.14 | nM | 9.85 | In vitro opioid receptor delta mediated mouse vas deferens (MVD) assay | 1851843 |
| Mus musculus | IC50 | = | 0.32 | nM | 9.49 | The inhibitory concentration activity was measured on electrically induced contr... | 9083489 |
| Delta-type opioid receptor | IC50 | = | 1.1 | nM | 8.96 | Displacement of [3H]- DPDPE from delta opioid receptor in rat brain membrane | 1851843 |
| Delta-type opioid receptor | IC50 | = | 1.5 | nM | 8.82 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane | 1851843 |
| Mu-type opioid receptor | IC50 | = | 420.0 | nM | 6.38 | Inhibition of opioid receptor mu in guinea pig ileum (GPI) | 1851843 |
| Mu-type opioid receptor | IC50 | = | 910.0 | nM | 6.04 | Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane | 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 | 3 |
| 1851843 | 10.1021/jm00109a019 | Opioid receptors; mu & delta | 1 |
| 9083489 | 10.1021/jm9602726 | Mus musculus | 1 |
| 9083489 | 10.1021/jm9602726 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine