Compound Detail
CHEMBL5428706
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CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CCC1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
Basic Information
| ChEMBL ID | CHEMBL5428706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTWSLWJUALGONQ-SKKKGAJSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
681.9
MW (Da)
1.26
ALogP
8
HBA
7
HBD
223.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.49 | 9.49 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.32 | nM | 9.49 | Binding affinity to KOR (unknown origin) assessed as inhibition constant | 36179400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36179400 | 10.1016/j.ejmech.2022.114785 | Mus musculus | 4 |
| 36179400 | 10.1016/j.ejmech.2022.114785 | Kappa-type opioid receptor | 1 |
| 36179400 | 10.1016/j.ejmech.2022.114785 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine