Compound Detail
CHEMBL1269578
DESULFO-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]4[C@@H](O)[C@@]3(C)O[C@H]2CC1=C
Basic Information
| ChEMBL ID | CHEMBL1269578 |
| Name | DESULFO-YESSOTOXIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNNCDXZYIDBDPG-VOUFGAANSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
983.2
MW (Da)
5.41
ALogP
15
HBA
4
HBD
182.4
PSA (Ų)
0.19
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ras-related protein Rap-1A CHEMBL1255139 | Kd | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ras-related protein Rap-1A | Kd | = | 500.0 | nM | 6.3 | Binding affinity to RAP1A in human RBC membrane by surface plasmon resonance ana... | 20943388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20943388 | 10.1016/j.bmcl.2010.09.080 | Ras-related protein Rap-1A | 1 |
Data from ChEMBL 36 via Core Engine