Compound Detail
CHEMBL365216
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COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL365216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPQCLBRBPPZECE-VOVNARLJSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
2.41
ALogP
9
HBA
0
HBD
126.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.64
EC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.64 | 8.64 | 2.3 | 2 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.17 | 5.17 | 6820.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.3 | nM | 8.64 | Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1 | 16033256 |
| Kappa-type opioid receptor | Ki | = | 2.3 | nM | 8.64 | Displacement of [125]OXY from kappa opioid receptor | 16792410 |
| Kappa-type opioid receptor | EC50 | = | 30.0 | nM | 7.52 | Stimulation of [35S]GTP-gamma-S, binding to Opioid receptor kappa1 expressed in ... | 16033256 |
| Mu-type opioid receptor | Ki | = | 6820.0 | nM | 5.17 | Inhibition of [125I]- IOXY binding to human Opioid receptor mu1 | 16033256 |
| Mu-type opioid receptor | Ki | = | 6820.0 | nM | 5.17 | Displacement of [125]OXY from mu opioid receptor | 16792410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033256 | 10.1021/jm048963m | Mu-type opioid receptor | 3 |
| 16033256 | 10.1021/jm048963m | Kappa-type opioid receptor | 3 |
| 16033256 | 10.1021/jm048963m | Delta-type opioid receptor | 3 |
| 16792410 | 10.1021/np060094b | Unchecked | 2 |
| 16033256 | 10.1021/jm048963m | Opioid receptors; mu & kappa | 1 |
| 16033256 | 10.1021/jm048963m | Opioid receptors; delta & kappa | 1 |
| 16792410 | 10.1021/np060094b | Mu-type opioid receptor | 1 |
| 16792410 | 10.1021/np060094b | Delta-type opioid receptor | 1 |
| 16792410 | 10.1021/np060094b | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine