Compound Detail
CHEMBL2332355
SPECIOSIDE Enter ChEMBL ID:
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O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2332355 |
| Name | SPECIOSIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKNVKBJSSSJNCI-UIBFFPKISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
-1.62
ALogP
12
HBA
6
HBD
187.9
PSA (Ų)
0.14
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.87
Kd 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 7.58 | 7.58 | 26.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.87 | 4.87 | 13600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Kd | = | 26.0 | nM | 7.58 | Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon ... | 23362862 |
| No relevant target | IC50 | = | 13600.0 | nM | 4.87 | Peroxynitrite scavenging activity assessed as inhibition of DHR 123 oxidation af... | 28787158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23362862 | 10.1021/jm301398y | Heat shock protein HSP 90-alpha | 2 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
| 28787158 | 10.1021/acs.jnatprod.7b00139 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine