Compound Detail
CHEMBL3786083
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O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC/C1=C/c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3786083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPNWEHZMMBQVLY-LEAAFYOASA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
429.6
MW (Da)
4.24
ALogP
4
HBA
2
HBD
60.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.74
Ki 3 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.74 | 8.74 | 1.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.01 | 8.01 | 9.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.76 | 7.76 | 17.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.72 | 7.72 | 19.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.67 | 7.67 | 21.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.28 | 7.28 | 52.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | EC50 | = | 1.83 | nM | 8.74 | Agonist activity at human delta opioid receptor expressed in CHO cell membranes ... | 27079125 |
| Delta-type opioid receptor | Ki | = | 9.81 | nM | 8.01 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 27079125 |
| Kappa-type opioid receptor | Ki | = | 17.5 | nM | 7.76 | Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO c... | 27079125 |
| Mu-type opioid receptor | EC50 | = | 19.2 | nM | 7.72 | Agonist activity at human mu opioid receptor expressed in CHO cell membranes by ... | 27079125 |
| Kappa-type opioid receptor | EC50 | = | 21.4 | nM | 7.67 | Agonist activity at human kappa opioid receptor expressed in CHO cell membranes ... | 27079125 |
| Mu-type opioid receptor | Ki | = | 52.2 | nM | 7.28 | 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