Compound Detail
CHEMBL265781
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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL265781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXRNJURWPRKJED-DTTHLSSUSA-N |
4
Targets
4
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
966.0
MW (Da)
-4.15
ALogP
17
HBA
13
HBD
369.0
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 8.46
Ki 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Mus musculus CHEMBL375 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 5.9 | 5.9 | 1250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6333 | hr | Mus musculus |
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2.4 | nM | 8.62 | Displacement of [3H]-DAGO from Opioid receptor mu 1 of adult male mouse brain. | 9986710 |
| Cavia porcellus | IC50 | = | 3.5 | nM | 8.46 | In vitro concentration required to inhibit electrically evoked twitch in isolate... | 9986710 |
| Mus musculus | IC50 | = | 40.0 | nM | 7.4 | In vitro concentration required to inhibit electrically evoked twitch in isolate... | 9986710 |
| Delta-type opioid receptor | Ki | = | 1250.0 | nM | 5.9 | Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain. | 9986710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9986710 | 10.1021/jm9810699 | Mus musculus | 4 |
| 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