Compound Detail
CHEMBL5424957
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Basic Information
| ChEMBL ID | CHEMBL5424957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRWGWPOWNIGMME-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
3.14
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
| Plasma kallikrein CHEMBL2000 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated ... | 36462436 |
| Coagulation factor X | IC50 | = | 39000.0 | nM | 4.41 | Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated... | 36462436 |
| Plasma kallikrein | IC50 | = | 55000.0 | nM | 4.26 | KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36462436 | 10.1016/j.ejmech.2022.114855 | Plasma | 2 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Prothrombin | 1 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Coagulation factor X | 1 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine