Compound Detail
CHEMBL2381583
22-THIOCYANATOSALVINORIN A Enter ChEMBL ID:
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COC(=O)[C@@H]1C[C@H](OC(=O)CSC#N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL2381583 |
| Name | 22-THIOCYANATOSALVINORIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZPUAKGNQXURGA-ZWLNRFIDSA-N |
1
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
3.19
ALogP
10
HBA
0
HBD
132.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.11
Ki 2 meas. best 9.23
Kd 1 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 10.11 | 8.6125 | 0.1 | 4 |
| Kappa-type opioid receptor CHEMBL237 | Kd | 9.23 | 9.23 | 0.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.23 | 9.225 | 0.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 0.077 | nM | 10.11 | Inhibition of kappa opioid receptor (unknown origin) | 31550662 |
| Kappa-type opioid receptor | EC50 | = | 0.077 | nM | 10.11 | Agonist activity at human KOP stably expressed in CHO cells | 34995453 |
| Kappa-type opioid receptor | Kd | = | 0.59 | nM | 9.23 | Binding affinity to kappa opioid receptor (unknown origin) | 31550662 |
| Kappa-type opioid receptor | Ki | = | 0.59 | nM | 9.23 | Displacement of [3H]U69593 from human KOP stably expressed in CHO cells by compe... | 34995453 |
| Kappa-type opioid receptor | Ki | = | 0.6 | nM | 9.22 | Displacement of [3H]U69593 from kappa opioid receptor (unknown origin) | 23587424 |
| Kappa-type opioid receptor | EC50 | = | 5.2 | nM | 8.28 | Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK cell... | 29939744 |
| Kappa-type opioid receptor | EC50 | = | 1130.0 | nM | 5.95 | Agonist activity at kappa opioid receptor (unknown origin) assessed as increase ... | 29939744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29939744 | 10.1021/acs.jmedchem.8b00435 | Kappa-type opioid receptor | 4 |
| 28288109 | 10.1038/nchembio.2334 | Mas-related G-protein coupled receptor member X2 | 4 |
| 31550662 | 10.1016/j.ejmech.2019.111701 | Kappa-type opioid receptor | 3 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Kappa-type opioid receptor | 3 |
| 23587424 | 10.1016/j.bmcl.2013.03.111 | Delta-type opioid receptor | 1 |
| 23587424 | 10.1016/j.bmcl.2013.03.111 | Mu-type opioid receptor | 1 |
| 23587424 | 10.1016/j.bmcl.2013.03.111 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine