Compound Detail
CHEMBL2311114
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2311114 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YPERDMXQKOFCQT-JMBSJVKXSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
568.7
MW (Da)
-0.37
ALogP
7
HBA
7
HBD
205.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.54
Ki 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Mus musculus CHEMBL375 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.11 | 8.11 | 7.7 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 2.4 | nM | 8.62 | Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse H... | 34798381 |
| Mus musculus | IC50 | = | 2.88 | nM | 8.54 | Inhibitory effect on electrically induced contraction of Mouse vas deferens (MVD... | 6330357 |
| Cavia porcellus | IC50 | = | 5.23 | nM | 8.28 | Inhibitory effect on electrically induced contraction of guinea pig ileum (GPI) | 6330357 |
| Mu-type opioid receptor | Ki | = | 7.7 | nM | 8.11 | Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10... | 34798381 |
| Rattus norvegicus | IC50 | = | 30.0 | nM | 7.52 | Inhibitory effect on the binding of 2 nM [3H]naloxone to rat brain membrane | 6330357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6330357 | 10.1021/jm00373a004 | Rattus norvegicus | 1 |
| 6330357 | 10.1021/jm00373a004 | Unchecked | 1 |
| 6330357 | 10.1021/jm00373a004 | Cavia porcellus | 1 |
| 6330357 | 10.1021/jm00373a004 | Mus musculus | 1 |
| 34798381 | 10.1016/j.bmc.2021.116509 | Mu-type opioid receptor | 1 |
| 34798381 | 10.1016/j.bmc.2021.116509 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine