Compound Detail
CHEMBL5203721
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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](O)[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H](OC)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL5203721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYQXBSQOPFSOKJ-DVVAFNSXSA-B |
| Parent Compound | CHEMBL5222688 |
| Active Moiety | CHEMBL5222688 |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1699.4
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 7.02 | 6.565 | 94.7 | 2 |
| Plasma CHEMBL613424 | IC50 | 4.91 | 4.91 | 12390.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6754.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6351.2 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.038 | L/Kg.hr | Rattus norvegicus |
| Cmax | 733.78 | nM | Rattus norvegicus |
| T1/2 | 4.8 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
| Vd | 0.183 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 94.7 | nM | 7.02 | Inhibition of coagulation factor Xa (unknown origin) using chromogenic substrate... | 35279609 |
| Coagulation factor X | IC50 | = | 778.7 | nM | 6.11 | Inhibition of heparin binding to factor 10a using chromogenic substrate incubate... | 35279609 |
| Plasma | IC50 | = | 12390.0 | nM | 4.91 | Anticoagulant activity in human platelet poor plasma assessed as inhibition of t... | 35279609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35279609 | 10.1016/j.ejmech.2022.114256 | ADMET | 7 |
| 35279609 | 10.1016/j.ejmech.2022.114256 | Rattus norvegicus | 4 |
| 35279609 | 10.1016/j.ejmech.2022.114256 | Plasma | 4 |
| 35279609 | 10.1016/j.ejmech.2022.114256 | Coagulation factor X | 2 |
| 35279609 | 10.1016/j.ejmech.2022.114256 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine