Compound Detail
CHEMBL278889
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N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL278889 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AKLNDWRVJOAYFT-HFLBTKGNSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
614.7
MW (Da)
0.25
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
IC50 2 meas. best 6.45
Ki 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.15 | 7.15 | 70.8 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.45 | 6.45 | 353.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 6.41 | nM | 8.19 | Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat ... | 8164255 |
| Delta-type opioid receptor | Ki | = | 70.8 | nM | 7.15 | Binding affinity for delta opioid receptors was determined by displacement of [3... | 8164255 |
| Cavia porcellus | IC50 | = | 353.0 | nM | 6.45 | In vitro inhibition of electrically evoked contractions of the guinea pig ileum ... | 8164255 |
| Mus musculus | IC50 | = | 1000.0 | nM | 6.0 | In vitro inhibition of electrically evoked contractions of the mouse vas deferen... | 8164255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8164255 | 10.1021/jm00034a011 | Mu-type opioid receptor | 3 |
| 8164255 | 10.1021/jm00034a011 | Delta-type opioid receptor | 3 |
| 8164255 | 10.1021/jm00034a011 | Cavia porcellus | 1 |
| 8164255 | 10.1021/jm00034a011 | Mus musculus | 1 |
| 8164255 | 10.1021/jm00034a011 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine