Compound Detail
CHEMBL2371339
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CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2371339 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JAKBYSTWCHUQOK-QORCZRPOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
0.80
ALogP
6
HBA
3
HBD
150.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.75 | 5.75 | 1790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 170.0 | nM | 6.77 | In vitro inhibitory activity against mu opioid receptor using guinea pig ileum (... | 8384662 |
| Delta-type opioid receptor | IC50 | = | 1790.0 | nM | 5.75 | In vitro inhibitory activity against delta opioid receptor using mouse vas defer... | 8384662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8384662 | 10.1021/jm00058a007 | Mu-type opioid receptor | 1 |
| 8384662 | 10.1021/jm00058a007 | Delta-type opioid receptor | 1 |
| 8384662 | 10.1021/jm00058a007 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine