Compound Detail
CHEMBL2059503
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[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](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=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-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL2059503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGELDFIERRFNMO-FPNKFOPHSA-D |
| Parent Compound | CHEMBL2078902 |
| Active Moiety | CHEMBL2078902 |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1675.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.8
Kd 3 meas. best 7.61
Ki 1 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heparanase CHEMBL3921 | Ki | 8.04 | 8.04 | 9.1 | 1 |
| Fibroblast growth factor 1 CHEMBL2120 | Kd | 7.61 | 7.61 | 24.8 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.72 | 6.72 | 190.0 | 1 |
| Fibroblast growth factor 2 CHEMBL3107 | Kd | 6.26 | 6.26 | 547.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 5.8 | 5.68 | 1600.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heparanase | Ki | = | 9.1 | nM | 8.04 | Inhibition of human recombinant heparanase after 2 to 24 hrs by WST1 dye based f... | 22458531 |
| Fibroblast growth factor 1 | Kd | = | 24.8 | nM | 7.61 | Binding affinity to FGF-1 by surface plasmon resonance assay | 22458531 |
| Unchecked | Kd | = | 190.0 | nM | 6.72 | Binding affinity to VEGFR by surface plasmon resonance assay | 22458531 |
| Fibroblast growth factor 2 | Kd | = | 547.0 | nM | 6.26 | Binding affinity to FGF-2 by surface plasmon resonance assay | 22458531 |
| HUVEC | IC50 | = | 1600.0 | nM | 5.8 | Antiangiogenic activity in VEGF-stimulated HUVEC cells after 72 hrs by CellTiter... | 22458531 |
| HUVEC | IC50 | = | 2300.0 | nM | 5.64 | Antiangiogenic activity in FGF2-stimulated HUVEC cells after 72 hrs by CellTiter... | 22458531 |
| HUVEC | IC50 | = | 2500.0 | nM | 5.6 | Antiangiogenic activity in FGF1-stimulated HUVEC cells after 72 hrs by CellTiter... | 22458531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22458531 | 10.1021/jm201708h | HUVEC | 6 |
| 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