Compound Detail
CHEMBL382044
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OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@@H](OCc6ccccc6)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL382044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SONDXABJHPYTSI-PMROWCQISA-N |
5
Targets
6
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
918.9
MW (Da)
-9.70
ALogP
26
HBA
16
HBD
416.0
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Kd 3 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor 1 CHEMBL2120 | Kd | 9.92 | 9.92 | 0.1 | 1 |
| Vascular endothelial growth factor A, long form CHEMBL1783 | Kd | 8.77 | 8.77 | 1.7 | 1 |
| Fibroblast growth factor 2 CHEMBL3107 | Kd | 7.07 | 7.07 | 86.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 6.0 | 5.85 | 1000.0 | 2 |
| Heparanase CHEMBL3921 | IC50 | 5.74 | 5.74 | 1830.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12600.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.317 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.83 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor 1 | Kd | = | 0.12 | nM | 9.92 | Binding affinity for FGF1 by BIAcore solution affinity assay | 16366604 |
| Vascular endothelial growth factor A, long form | Kd | = | 1.7 | nM | 8.77 | Binding affinity for VEGF by BIAcore solution affinity assay | 16366604 |
| Fibroblast growth factor 2 | Kd | = | 86.0 | nM | 7.07 | Binding affinity for FGF2 by BIAcore solution affinity assay | 16366604 |
| Human alphaherpesvirus 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of cell to cell spread of HSV1 | 16366604 |
| Heparanase | IC50 | = | 1830.0 | nM | 5.74 | Inhibitory activity against human platelet heparanase by Microcon ultrafiltratio... | 16366604 |
| Human alphaherpesvirus 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of HSV1 infection | 16366604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16366604 | 10.1021/jm050618p | Rattus norvegicus | 5 |
| 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