Compound Detail
CHEMBL609990
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O=C([O-])C1O[C@@H](O[C@H]2C(O)C(NS(=O)(=O)[O-])[C@@H](O)O[C@H]2COS(=O)(=O)[O-])C(NS(=O)(=O)[O-])[C@@H](O)[C@@H]1O[C@@H]1OC(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(O)C3NS(=O)(=O)[O-])C(O)C2O)[C@H](OS(=O)(=O)[O-])C1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL609990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAAHXNKPCLVQID-AOILHKNMSA-D |
| Parent Compound | CHEMBL2069149 |
| Active Moiety | CHEMBL2069149 |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1494.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.89
Kd 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Antithrombin-III CHEMBL1950 | Kd | 7.24 | 7.24 | 58.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.7 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Antithrombin-III | Kd | = | 58.0 | nM | 7.24 | Dissociation constant for Antithrombin-III | 9171870 |
| Prothrombin | IC50 | = | 130.0 | nM | 6.89 | Inhibition of Thrombin generation was determined | 9171870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10560738 | 10.1016/s0960-894x(99)00550-8 | Homo sapiens | 4 |
| 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