Compound Detail
CHEMBL3787263
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Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
Basic Information
| ChEMBL ID | CHEMBL3787263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJBWZNMIEOMJCC-NODVFIEMSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
3.75
ALogP
4
HBA
2
HBD
56.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
EC50 1 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 9.09 | 9.09 | 0.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.14 | 8.14 | 7.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.303 | nM | 9.52 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 27079125 |
| Delta-type opioid receptor | EC50 | = | 0.813 | nM | 9.09 | Agonist activity at human delta opioid receptor expressed in CHO cell membranes ... | 27079125 |
| Kappa-type opioid receptor | Ki | = | 3.22 | nM | 8.49 | Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO c... | 27079125 |
| Mu-type opioid receptor | Ki | = | 7.2 | nM | 8.14 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 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