Compound Detail
CHEMBL231536
2-THIOSALVINORIN B Enter ChEMBL ID:
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COC(=O)[C@@H]1C[C@H](S)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL231536 |
| Name | 2-THIOSALVINORIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGNBKFTYZQINBO-CEFSSPBYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
3.37
ALogP
7
HBA
1
HBD
82.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.54
Ki 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3614 | Ki | 7.26 | 7.26 | 54.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.54 | 6.54 | 287.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 54.5 | nM | 7.26 | Displacement of [3H]U-69593 from rat cloned KOR | 17303418 |
| Kappa-type opioid receptor | EC50 | = | 287.0 | nM | 6.54 | Activity at human kappa opioid receptor expressed in HEK293 cells as intracellul... | 17303418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17303418 | 10.1016/j.bmcl.2007.01.100 | Kappa-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine