Compound Detail
CHEMBL590012
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CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCO[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])cccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL590012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRXHMIYBUWDSCS-IICHHVGVSA-A |
| Parent Compound | CHEMBL1615843 |
| Active Moiety | CHEMBL1615843 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
2067.9
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor A, long form CHEMBL1783 | Kd | 8.05 | 8.05 | 8.9 | 1 |
| Fibroblast growth factor 2 CHEMBL3107 | Kd | 6.89 | 6.89 | 130.0 | 1 |
| Fibroblast growth factor 1 CHEMBL2120 | Kd | 6.7 | 6.7 | 200.0 | 1 |
| Heparanase CHEMBL3921 | Kd | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor A, long form | Kd | = | 8.9 | nM | 8.05 | Binding affinity to VEGF by surface plasmon-based solution affinity assay | 20128596 |
| Fibroblast growth factor 2 | Kd | = | 130.0 | nM | 6.89 | Binding affinity to FGF2 by surface plasmon-based solution affinity assay | 20128596 |
| Fibroblast growth factor 1 | Kd | = | 200.0 | nM | 6.7 | Binding affinity to FGF1 by surface plasmon-based solution affinity assay | 20128596 |
| Heparanase | Kd | = | 330.0 | nM | 6.48 | Inhibition of human recombinant heparanase | 20128596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20128596 | 10.1021/jm901449m | Plasma | 2 |
| 20128596 | 10.1021/jm901449m | Heparanase | 1 |
| 20128596 | 10.1021/jm901449m | Fibroblast growth factor 1 | 1 |
| 20128596 | 10.1021/jm901449m | Fibroblast growth factor 2 | 1 |
| 20128596 | 10.1021/jm901449m | Vascular endothelial growth factor A, long form | 1 |
| 20128596 | 10.1021/jm901449m | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine