Compound Detail
CHEMBL265885
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O=C(COc1ccccc1)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL265885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISAXMIHTBIYNTG-MOUGKTGYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
961.9
MW (Da)
-10.72
ALogP
27
HBA
17
HBD
445.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.7
Kd 3 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor 1 CHEMBL2120 | Kd | 9.18 | 9.18 | 0.7 | 1 |
| Vascular endothelial growth factor A, long form CHEMBL1783 | Kd | 8.15 | 8.15 | 7.1 | 1 |
| Fibroblast growth factor 2 CHEMBL3107 | Kd | 6.95 | 6.95 | 112.0 | 1 |
| Heparanase CHEMBL3921 | IC50 | 5.7 | 5.7 | 2020.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 5.3 | 5.23 | 5000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor 1 | Kd | = | 0.66 | nM | 9.18 | Binding affinity for FGF1 by BIAcore solution affinity assay | 16366604 |
| Vascular endothelial growth factor A, long form | Kd | = | 7.1 | nM | 8.15 | Binding affinity for VEGF by BIAcore solution affinity assay | 16366604 |
| Fibroblast growth factor 2 | Kd | = | 112.0 | nM | 6.95 | Binding affinity for FGF2 by BIAcore solution affinity assay | 16366604 |
| Heparanase | IC50 | = | 2020.0 | nM | 5.7 | Inhibitory activity against human platelet heparanase by Microcon ultrafiltratio... | 16366604 |
| Human alphaherpesvirus 1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of cell to cell spread of HSV1 | 16366604 |
| Human alphaherpesvirus 1 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of HSV1 infection | 16366604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16366604 | 10.1021/jm050618p | Human alphaherpesvirus 1 | 2 |
| 16366604 | 10.1021/jm050618p | Fibroblast growth factor 1 | 1 |
| 16366604 | 10.1021/jm050618p | Fibroblast growth factor 2 | 1 |
| 16366604 | 10.1021/jm050618p | Vascular endothelial growth factor A, long form | 1 |
| 16366604 | 10.1021/jm050618p | Heparanase | 1 |
Data from ChEMBL 36 via Core Engine