Compound Detail
CHEMBL2059502
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CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](OS(=O)(=O)[O-])CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)N[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL2059502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPUWRSJJBCRKGZ-QZSFBWCNSA-A |
| Parent Compound | CHEMBL2078901 |
| Active Moiety | CHEMBL2078901 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
2203.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.9
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor 1 CHEMBL2120 | Kd | 8.9 | 8.9 | 1.2 | 1 |
| Unchecked CHEMBL612545 | Kd | 8.1 | 8.1 | 8.0 | 1 |
| Heparanase CHEMBL3921 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Fibroblast growth factor 2 CHEMBL3107 | Kd | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor 1 | Kd | = | 1.25 | nM | 8.9 | Binding affinity to FGF-1 by surface plasmon resonance assay | 22458531 |
| Unchecked | Kd | = | 7.95 | nM | 8.1 | Binding affinity to VEGFR by surface plasmon resonance assay | 22458531 |
| Heparanase | Ki | = | 20.0 | nM | 7.7 | Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based f... | 22458531 |
| Fibroblast growth factor 2 | Kd | = | 50.0 | nM | 7.3 | Binding affinity to FGF-2 by surface plasmon resonance assay | 22458531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22458531 | 10.1021/jm201708h | HUVEC | 3 |
| 22458531 | 10.1021/jm201708h | NON-PROTEIN TARGET | 3 |
| 22458531 | 10.1021/jm201708h | Plasma | 2 |
| 22458531 | 10.1021/jm201708h | Fibroblast growth factor 1 | 1 |
| 22458531 | 10.1021/jm201708h | Fibroblast growth factor 2 | 1 |
| 22458531 | 10.1021/jm201708h | Unchecked | 1 |
| 22458531 | 10.1021/jm201708h | Heparanase | 1 |
Data from ChEMBL 36 via Core Engine