Compound Detail
CHEMBL127378
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL127378 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WJEFCEUSQYDJIF-XEAMQDCRSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
700.8
MW (Da)
-1.55
ALogP
10
HBA
10
HBD
269.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.89
Ki 2 meas. best 8.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 9.89 | 9.775 | 0.1 | 2 |
| Opioid receptors; mu & delta CHEMBL2095149 | IC50 | 9.82 | 9.82 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.87 | 8.87 | 1.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.6 | 7.6 | 25.3 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 0.13 | nM | 9.89 | Inhibitory activity before protection from beta-CNS-induced inactivation in MVD | 2828622 |
| Opioid receptors; mu & delta | IC50 | = | 0.15 | nM | 9.82 | Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple... | 2828622 |
| Mus musculus | IC50 | = | 0.22 | nM | 9.66 | Inhibitory activity after protection from beta-CNS-induced inactivation in MVD | 2828622 |
| Delta-type opioid receptor | Ki | = | 1.35 | nM | 8.87 | Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran... | 2828622 |
| Mu-type opioid receptor | Ki | = | 25.3 | nM | 7.6 | Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes | 2828622 |
| Mu-type opioid receptor | IC50 | = | 460.0 | nM | 6.34 | Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple... | 2828622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2828622 | 10.1021/jm00397a019 | Opioid receptors; mu & delta | 3 |
| 2828622 | 10.1021/jm00397a019 | Mus musculus | 3 |
| 2828622 | 10.1021/jm00397a019 | Mu-type opioid receptor | 2 |
| 2828622 | 10.1021/jm00397a019 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine