Compound Detail
CHEMBL2048761
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COc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
Basic Information
| ChEMBL ID | CHEMBL2048761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPCWMLZBHFMKBB-WIIGKZCBSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
6.17
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.16
EC50 2 meas. best 8.42
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.16 | 9.16 | 0.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.42 | 8.42 | 3.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.69 | nM | 9.16 | Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells ... | 22439881 |
| Kappa-type opioid receptor | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO c... | 22439881 |
| Mu-type opioid receptor | EC50 | = | 3.8 | nM | 8.42 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 22439881 |
| Kappa-type opioid receptor | EC50 | = | 39.0 | nM | 7.41 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 22439881 |
| Mu-type opioid receptor | IC50 | = | 80.0 | nM | 7.1 | Antagonist activity at human mu opioid receptor expressed in CHO cells assessed ... | 22439881 |
| Delta-type opioid receptor | Ki | = | 150.0 | nM | 6.82 | Displacement of [3H]-naltrindole from human delta opioid receptor expressed in C... | 22439881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22439881 | 10.1021/jm3001086 | Mu-type opioid receptor | 5 |
| 22439881 | 10.1021/jm3001086 | Kappa-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