Compound Detail
CHEMBL2151418
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O=C([O-])C1Cc2cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc2CN1C(=O)Cc1cc(OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL2151418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYSYJWZQJJNQFY-UHFFFAOYSA-I |
| Parent Compound | CHEMBL2220927 |
| Active Moiety | CHEMBL2220927 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
679.6
MW (Da)
-1.01
ALogP
14
HBA
5
HBD
312.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 4.09 | 4.09 | 81000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 81000.0 | nM | 4.09 | Binding affinity to human plasma antithrombin assessed as decrease in intrinsic ... | 21800826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21800826 | 10.1021/jm2008387 | Unchecked | 3 |
| 21800826 | 10.1021/jm2008387 | Coagulation factor X | 2 |
| 21800826 | 10.1021/jm2008387 | HepG2 | 1 |
| 21800826 | 10.1021/jm2008387 | A549 | 1 |
Data from ChEMBL 36 via Core Engine