Compound Detail
CHEMBL377392
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)Nc2ccccc2)C1=O
Basic Information
| ChEMBL ID | CHEMBL377392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYNUREYKNAJNLW-UIOOFZCWSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
2.59
ALogP
5
HBA
4
HBD
124.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.02
Ki 2 meas. best 8.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.83 | 8.83 | 1.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.57 | 7.57 | 27.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.48 | nM | 8.83 | Binding affinity to mu opioid receptor | 16789756 |
| Delta-type opioid receptor | Ki | = | 27.2 | nM | 7.57 | Binding affinity to delta opioid receptor | 16789756 |
| Mu-type opioid receptor | IC50 | = | 95.0 | nM | 7.02 | Agonist activity at mu opioid receptor by guinea pig ileum assay | 16789756 |
| Delta-type opioid receptor | IC50 | = | 650.0 | nM | 6.19 | Agonist activity at delta opioid receptor by mouse vas deferens assay | 16789756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16789756 | 10.1021/jm0603264 | Delta-type opioid receptor | 4 |
| 16789756 | 10.1021/jm0603264 | Mu-type opioid receptor | 2 |
| 16789756 | 10.1021/jm0603264 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine