Compound Detail
CHEMBL402947
SPIRAEOSIDE Enter ChEMBL ID:
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O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL402947 |
| Name | SPIRAEOSIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIUBYZLTFSLSBY-HMGRVEAOSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
-0.54
ALogP
12
HBA
8
HBD
210.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dengue virus CHEMBL613757 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Nonstructural protein 5 CHEMBL4295629 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.02 | 4.02 | 95310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dengue virus | IC50 | = | 1700.0 | nM | 5.77 | Antiviral activity against Dengue virus assessed as inhibition of viral replicat... | 25305334 |
| Nonstructural protein 5 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of DENV/NS5 RNA-dependent RNA polymerase | 37159959 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 95310.0 | nM | 4.02 | Inhibition of human recombinant aldose reductase using D-glyceraldehyde as subst... | 22261024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25397870 | 10.1021/np500231g | Danio rerio | 8 |
| 25987378 | 10.1016/j.bmcl.2015.04.052 | Unchecked | 6 |
| 25987378 | 10.1016/j.bmcl.2015.04.052 | ADMET | 5 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (fumarate) | 3 |
| 25397870 | 10.1021/np500231g | NON-PROTEIN TARGET | 2 |
| 25987378 | 10.1016/j.bmcl.2015.04.052 | Tyrosinase | 2 |
| 18024139 | 10.1016/j.bmc.2007.10.093 | Plasma | 1 |
| 22261024 | 10.1016/j.bmc.2011.12.033 | Aldo-keto reductase family 1 member B1 | 1 |
| 25397870 | 10.1021/np500231g | HCT-116 | 1 |
| 25397870 | 10.1021/np500231g | ADMET | 1 |
| 25305334 | 10.1016/j.ejmech.2014.10.010 | Dengue virus | 1 |
| 25987378 | 10.1016/j.bmcl.2015.04.052 | Plasminogen | 1 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 37159959 | 10.1016/j.ejmech.2023.115416 | Nonstructural protein 5 | 1 |
Data from ChEMBL 36 via Core Engine