Compound Detail
CHEMBL3787663
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Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1cc2ccccc2nc1C3
Basic Information
| ChEMBL ID | CHEMBL3787663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPAYHZRIBLQGNL-DXISBFFWSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
426.6
MW (Da)
4.14
ALogP
4
HBA
2
HBD
56.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.13
Ki 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.13 | 8.13 | 7.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.94 | 7.94 | 11.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.75 | 7.75 | 17.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.55 | 7.55 | 28.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 2.3 | nM | 8.64 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 27079125 |
| Kappa-type opioid receptor | Ki | = | 4.3 | nM | 8.37 | Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO c... | 27079125 |
| Delta-type opioid receptor | EC50 | = | 7.32 | nM | 8.13 | Agonist activity at human delta opioid receptor expressed in CHO cell membranes ... | 27079125 |
| Mu-type opioid receptor | EC50 | = | 11.6 | nM | 7.94 | Agonist activity at human mu opioid receptor expressed in CHO cell membranes by ... | 27079125 |
| Mu-type opioid receptor | Ki | = | 17.6 | nM | 7.75 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 27079125 |
| Kappa-type opioid receptor | EC50 | = | 28.4 | nM | 7.55 | Agonist activity at human kappa opioid receptor expressed in CHO cell membranes ... | 27079125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27079125 | 10.1016/j.bmc.2016.03.040 | Mu-type opioid receptor | 3 |
| 27079125 | 10.1016/j.bmc.2016.03.040 | Delta-type opioid receptor | 3 |
| 27079125 | 10.1016/j.bmc.2016.03.040 | Kappa-type opioid receptor | 3 |
| 27079125 | 10.1016/j.bmc.2016.03.040 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine