Compound Detail
CHEMBL1077121
DESULFATED 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)(CCO)[C@@H](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
Basic Information
| ChEMBL ID | CHEMBL1077121 |
| Name | DESULFATED YESSOTOXIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGGIJJRCHRKDSK-LGZHBHSXSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
967.2
MW (Da)
6.43
ALogP
14
HBA
3
HBD
162.2
PSA (Ų)
0.19
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 5.7
IC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | Kd | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.0 | 4.0 | 99000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of bovine spleen PDE2 by surface plasmon resonance assay | 19361990 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Kd | = | 2000.0 | nM | 5.7 | Binding affinity to recombinant PDE4D by surface plasmon resonance assay | 19361990 |
| Unchecked | Kd | = | 99000.0 | nM | 4.0 | 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 | 1 |
| 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