Compound Detail
CHEMBL363482
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COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL363482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTUKHTWIYVLLMU-HDKIKNFVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
3.36
ALogP
9
HBA
0
HBD
118.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 650.0 | nM | 6.19 | Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1 | 16033256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033256 | 10.1021/jm048963m | Mu-type opioid receptor | 1 |
| 16033256 | 10.1021/jm048963m | Delta-type opioid receptor | 1 |
| 16033256 | 10.1021/jm048963m | Kappa-type opioid receptor | 1 |
| 16033256 | 10.1021/jm048963m | Opioid receptors; mu & kappa | 1 |
| 16033256 | 10.1021/jm048963m | Opioid receptors; delta & kappa | 1 |
| 15658846 | 10.1021/jm049438q | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine