Compound Detail
CHEMBL1077126
YESSOTOXIN Enter ChEMBL ID:
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C=CCC(=C)/C=C/[C@@](C)(O)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCOS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)CC[C@H](C)[C@H]5O[C@H]4C[C@@]3(C)O[C@H]2CC1=C.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1077126 |
| Name | YESSOTOXIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIVLKIITAUMIHS-HFSSXRNFSA-L |
| Parent Compound | CHEMBL1208574 |
| Active Moiety | CHEMBL1208574 |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1127.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 6.0
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | Kd | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.66 | 4.865 | 2200.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Ras-related protein Rap-1A CHEMBL1255139 | Kd | 5.4 | 5.4 | 4000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D | Kd | = | 1000.0 | nM | 6.0 | Binding affinity to recombinant PDE4D by surface plasmon resonance assay | 19361990 |
| Unchecked | Kd | = | 2200.0 | nM | 5.66 | Binding affinity to bovine spleen PDE2 by surface plasmon resonance assay | 19361990 |
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of bovine spleen PDE2 by surface plasmon resonance assay | 19361990 |
| Ras-related protein Rap-1A | Kd | = | 4000.0 | nM | 5.4 | Binding affinity to RAP1A in human RBC membrane by Western blot analysis | 20943388 |
| Ras-related protein Rap-1A | Kd | = | 4000.0 | nM | 5.4 | Binding affinity to RAP1A in human RBC membrane by surface plasmon resonance ana... | 20943388 |
| Unchecked | Kd | = | 85000.0 | nM | 4.07 | Binding affinity to transmembrane alpha-helix of glycophorin A 2G/2I mutant by s... | 18947999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19361990 | 10.1016/j.bmcl.2009.03.103 | Unchecked | 3 |
| 18947999 | 10.1016/j.bmcl.2008.10.020 | Glycophorin-A | 2 |
| 20943388 | 10.1016/j.bmcl.2010.09.080 | Ras-related protein Rap-1A | 2 |
| 18947999 | 10.1016/j.bmcl.2008.10.020 | Unchecked | 1 |
| 19361990 | 10.1016/j.bmcl.2009.03.103 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine