Compound Detail
CHEMBL390912
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O=c1[nH]c2cc3c(cc2o1)[C@@]12CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC2
Basic Information
| ChEMBL ID | CHEMBL390912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSLNEDDFOIXXGT-DKZVUGQWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
352.5
MW (Da)
3.98
ALogP
3
HBA
1
HBD
49.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.9 | nM | 8.72 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO me... | 17433695 |
| Mu-type opioid receptor | Ki | = | 5.8 | nM | 8.24 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membran... | 17433695 |
| Delta-type opioid receptor | Ki | = | 360.0 | nM | 6.44 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 17433695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17433695 | 10.1016/j.bmc.2007.03.076 | Mu-type opioid receptor | 1 |
| 17433695 | 10.1016/j.bmc.2007.03.076 | Kappa-type opioid receptor | 1 |
| 17433695 | 10.1016/j.bmc.2007.03.076 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine