Compound Detail
CHEMBL2048772
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Oc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)c1
Basic Information
| ChEMBL ID | CHEMBL2048772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKXJCYPYNHMHEQ-WYMJOSIYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
402.6
MW (Da)
5.47
ALogP
3
HBA
2
HBD
35.5
PSA (Ų)
0.70
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.8
EC50 1 meas. best 8.41
IC50 1 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.41 | 8.41 | 3.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.39 | 7.39 | 41.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.16 | nM | 9.8 | Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells ... | 22439881 |
| Kappa-type opioid receptor | Ki | = | 0.36 | nM | 9.44 | Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO c... | 22439881 |
| Mu-type opioid receptor | IC50 | = | 3.5 | nM | 8.46 | Antagonist activity at human mu opioid receptor expressed in CHO cells assessed ... | 22439881 |
| Kappa-type opioid receptor | EC50 | = | 3.9 | nM | 8.41 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 22439881 |
| Delta-type opioid receptor | Ki | = | 41.0 | nM | 7.39 | Displacement of [3H]-naltrindole from human delta opioid receptor expressed in C... | 22439881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22439881 | 10.1021/jm3001086 | Kappa-type opioid receptor | 4 |
| 22439881 | 10.1021/jm3001086 | Mu-type opioid receptor | 4 |
| 22439881 | 10.1021/jm3001086 | Unchecked | 2 |
| 22439881 | 10.1021/jm3001086 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine