Compound Detail
CHEMBL2370332
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CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(C)C)C(=O)NCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL2370332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHCQGALLSIGXFI-CHXGFKTOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
917.0
MW (Da)
-3.93
ALogP
15
HBA
13
HBD
363.3
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 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 5.7 | 5.7 | 1993.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1993.0 | nM | 5.7 | Opioid receptor mu 1 binding affinity by displacement of radioligand [3H][DAla,M... | 9288177 |
| Delta-type opioid receptor | Ki | = | 9500.0 | nM | 5.02 | Opioid receptor delta 1 binding affinity by displacement of radioligand [3H][D-P... | 9288177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9288177 | 10.1021/jm970119r | Delta-type opioid receptor | 1 |
| 9288177 | 10.1021/jm970119r | Mu-type opioid receptor | 1 |
| 9288177 | 10.1021/jm970119r | Oryctolagus cuniculus | 1 |
| 9288177 | 10.1021/jm970119r | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine