Compound Detail
CHEMBL5424963
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Basic Information
| ChEMBL ID | CHEMBL5424963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVDLZNNZPDZTET-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
425.9
MW (Da)
4.36
ALogP
8
HBA
1
HBD
81.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
EC50 1 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Plasma kallikrein CHEMBL2000 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Plasma CHEMBL613424 | EC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Kallikrein-1 CHEMBL2319 | IC50 | 4.26 | 4.26 | 55000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.06833 | hr | Mus musculus |
| T1/2 | 0.025 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated ... | 36462436 |
| Coagulation factor X | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated... | 36462436 |
| Unchecked | IC50 | = | 280.0 | nM | 6.55 | Inhibition of bovine trypsin using S-2765 as chromogenic substrate preincubated ... | 36462436 |
| Plasma kallikrein | IC50 | = | 550.0 | nM | 6.26 | KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs... | - |
| Plasma | EC50 | = | 23000.0 | nM | 4.64 | Anticoagulant activity in human platelet-poor plasma assessed as endogenous thro... | 36462436 |
| Kallikrein-1 | IC50 | = | 55000.0 | nM | 4.26 | KLK1 Activity Assay: Recombinant human tissue kallikrein (KLK1) was obtained fro... | - |
| Kallikrein-1 | IC50 | = | 55000.0 | nM | 4.26 | KLK1 Activity Assay: Recombinant human tissue kallikrein (KLK1) was obtained fro... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36462436 | 10.1016/j.ejmech.2022.114855 | ADMET | 3 |
| 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