Compound Detail
CHEMBL1909451
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CO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@@H]3O[C@@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@@H](COS(=O)(=O)[O-])[C@@H](OC)[C@H](OC)[C@H]5NS(=O)(=O)[O-])[C@H](OC)[C@H]4OC)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@@H](OC)[C@@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1909451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFKQTIJNHAPVKA-ACPDZBGRSA-D |
| Parent Compound | CHEMBL1909273 |
| Active Moiety | CHEMBL1909273 |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1593.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.96
Kd 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Antithrombin-III CHEMBL1950 | Kd | 8.15 | 8.15 | 7.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.8 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Antithrombin-III | Kd | = | 7.0 | nM | 8.15 | Dissociation constant for Antithrombin-III | 9171870 |
| Prothrombin | IC50 | = | 110.0 | nM | 6.96 | Inhibition of Thrombin generation was determined | 9171870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171870 | 10.1021/jm960726z | Antithrombin-III | 1 |
| 9171870 | 10.1021/jm960726z | Coagulation factor X | 1 |
| 9171870 | 10.1021/jm960726z | Prothrombin | 1 |
| 9171870 | 10.1021/jm960726z | Rattus norvegicus | 1 |
| 9171870 | 10.1021/jm960726z | ADMET | 1 |
Data from ChEMBL 36 via Core Engine