Compound Detail
CHEMBL365533
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COC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL365533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSBMHYJVPYQAHD-BOPJXXHASA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
3.82
ALogP
7
HBA
0
HBD
92.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.48
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.48 | 7.515 | 3.3 | 2 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 6.85 | 6.85 | 141.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 170.0 | nM | Homo sapiens |
| Ke | 100.0 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 3.34 | nM | 8.48 | Agonist activity at human kappa opioid receptor assessed as inhibition of Galpha... | 17904842 |
| Kappa-type opioid receptor | Ki | = | 18.0 | nM | 7.75 | Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HE... | 15658846 |
| Rattus norvegicus | EC50 | = | 141.0 | nM | 6.85 | Effective concentration of compound against intracellular calcium mobilization i... | 15658846 |
| Kappa-type opioid receptor | EC50 | = | 280.0 | nM | 6.55 | Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay | 17904842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17904842 | 10.1016/j.bmcl.2007.09.050 | Kappa-type opioid receptor | 5 |
| 15658846 | 10.1021/jm049438q | Rattus norvegicus | 2 |
| 15658846 | 10.1021/jm049438q | Kappa-type opioid receptor | 1 |
| 17904842 | 10.1016/j.bmcl.2007.09.050 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine