Compound Detail
CHEMBL402691
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CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL402691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIYLVOWXHSIANO-NXOFSWEKSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
992.0
MW (Da)
-2.55
ALogP
17
HBA
11
HBD
354.8
PSA (Ų)
0.05
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Ki 1 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.95 | 7.95 | 11.2 | 1 |
| Mus musculus CHEMBL375 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | IC50 | = | 6.0 | nM | 8.22 | In vitro concentration required to inhibit electrically evoked twitch in isolate... | 9986710 |
| Mu-type opioid receptor | Ki | = | 11.2 | nM | 7.95 | Displacement of [3H]-DAGO from Opioid receptor mu 1 of adult male mouse brain. | 9986710 |
| Mus musculus | IC50 | = | 65.0 | nM | 7.19 | In vitro concentration required to inhibit electrically evoked twitch in isolate... | 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