Compound Detail
CHEMBL57776
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL57776 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KMHFXKHILBUIDS-ZBPMZDOWSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
776.9
MW (Da)
0.29
ALogP
10
HBA
9
HBD
258.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.46
Ki 2 meas. best 8.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 9.46 | 9.46 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.83 | 8.83 | 1.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.38 | 7.38 | 42.1 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 7.08 | 7.08 | 83.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 0.35 | nM | 9.46 | Inhibitory potency evaluated against electrically evoked contractions of mouse v... | 2845081 |
| Delta-type opioid receptor | Ki | = | 1.47 | nM | 8.83 | Inhibition of [3H]DTLET binding torat brain membrane Opioid receptor delta 1 | 2845081 |
| Mu-type opioid receptor | Ki | = | 42.1 | nM | 7.38 | Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1 | 2845081 |
| Cavia porcellus | IC50 | = | 83.3 | nM | 7.08 | Inhibitory potency evaluated against electrically evoked contractions of guinea ... | 2845081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2845081 | 10.1021/jm00118a005 | Mu-type opioid receptor | 1 |
| 2845081 | 10.1021/jm00118a005 | Delta-type opioid receptor | 1 |
| 2845081 | 10.1021/jm00118a005 | Cavia porcellus | 1 |
| 2845081 | 10.1021/jm00118a005 | Mus musculus | 1 |
| 2845081 | 10.1021/jm00118a005 | Opioid receptors; mu & delta | 1 |
| 2845081 | 10.1021/jm00118a005 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine