Compound Detail
CHEMBL54329
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COC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
Basic Information
| ChEMBL ID | CHEMBL54329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQZLNUMNWMAXIZ-GCJLEDGASA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
4.05
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.65 | 6.4333 | 224.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 224.0 | nM | 6.65 | Binding affinity for kappa opioid receptor in absence of 120 mM NaCl and 50 micr... | 8390575 |
| Kappa-type opioid receptor | Ki | = | 240.0 | nM | 6.62 | Binding affinity for kappa opioid receptor was evaluated by displacing [3H]- dip... | 8390575 |
| Kappa-type opioid receptor | Ki | = | 926.0 | nM | 6.03 | Binding affinity for kappa opioid receptor in presence of 120 mM NaCl and 50 mic... | 8390575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8390575 | 10.1021/jm00065a009 | Kappa-type opioid receptor | 3 |
| 8390575 | 10.1021/jm00065a009 | Mu-type opioid receptor | 1 |
| 8390575 | 10.1021/jm00065a009 | Opioid receptors; mu & kappa | 1 |
| 8390575 | 10.1021/jm00065a009 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine