Compound Detail
CHEMBL275670
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N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL275670 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SLXJQGKPHAGFLG-XFTNXAEASA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
628.7
MW (Da)
0.64
ALogP
7
HBA
6
HBD
183.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.23
IC50 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.23 | 8.23 | 5.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.76 | 7.76 | 17.2 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.42 | 6.42 | 384.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 268.0 | nM | - |
| Ke | 202.0 | - | - |
| Ke | 233.0 | - | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 5.89 | nM | 8.23 | Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat ... | 8164255 |
| Delta-type opioid receptor | Ki | = | 17.2 | nM | 7.76 | Binding affinity for delta opioid receptors was determined by displacement of [3... | 8164255 |
| Cavia porcellus | IC50 | = | 384.0 | nM | 6.42 | In vitro inhibition of electrically evoked contractions of the guinea pig ileum ... | 8164255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8164255 | 10.1021/jm00034a011 | Delta-type opioid receptor | 5 |
| 8164255 | 10.1021/jm00034a011 | Mu-type opioid receptor | 3 |
| 8164255 | 10.1021/jm00034a011 | Cavia porcellus | 1 |
| 8164255 | 10.1021/jm00034a011 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine