Compound Detail
CHEMBL268625
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CC(=O)O[C@H]1[C@@H](OC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)C)C(C)C)O[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL268625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMBQBOLBWOWKLU-DKCZNRBOSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
974.0
MW (Da)
-2.89
ALogP
17
HBA
12
HBD
380.7
PSA (Ų)
0.05
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.8
IC50 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 5.55 | 5.55 | 2827.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 43.0 | nM | 7.37 | In vitro concentration required to inhibit electrically evoked twitch in isolate... | 9986710 |
| Delta-type opioid receptor | Ki | = | 160.0 | nM | 6.8 | Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain. | 9986710 |
| Mu-type opioid receptor | Ki | = | 2827.0 | nM | 5.55 | Displacement of [3H]-DAGO from Opioid receptor mu 1 of adult male mouse brain. | 9986710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9986710 | 10.1021/jm9810699 | Mus musculus | 2 |
| 9986710 | 10.1021/jm9810699 | Mu-type opioid receptor | 1 |
| 9986710 | 10.1021/jm9810699 | Delta-type opioid receptor | 1 |
| 9986710 | 10.1021/jm9810699 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine