Compound Detail
CHEMBL418105
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Oc1ccc2c3c1O[C@H]1Cc4c([nH]c5ccccc45)[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL418105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQLZRENSDIGHBJ-YDOBTQPPSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
4.25
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.66
IC50 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nociceptin receptor CHEMBL2014 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nociceptin receptor | Ki | = | 2.2 | nM | 8.66 | Binding affinity against delta-opioid receptor in guinea pig brain membranes | 8021929 |
| Mu-type opioid receptor | Ki | = | 4.9 | nM | 8.31 | Binding affinity against mu-opioid receptor in guinea pig brain membranes | 8021929 |
| Kappa-type opioid receptor | Ki | = | 33.0 | nM | 7.48 | Binding affinity against kappa-opioid receptor in guinea pig brain membranes | 8021929 |
| Delta-type opioid receptor | IC50 | = | 8200.0 | nM | 5.09 | Antagonist activity against delta-opioid receptor in mouse vas deferens in the p... | 8021929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8021929 | 10.1021/jm00038a019 | Delta-type opioid receptor | 1 |
| 8021929 | 10.1021/jm00038a019 | Nociceptin receptor | 1 |
| 8021929 | 10.1021/jm00038a019 | Mu-type opioid receptor | 1 |
| 8021929 | 10.1021/jm00038a019 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine