Compound Detail
CHEMBL554926
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CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL554926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTYYDEJOAHEDLZ-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
1
PK Parameters
14
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
5.08
ALogP
8
HBA
2
HBD
133.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.05 | 10.05 | 0.1 | 2 |
| Chymotrypsinogen B CHEMBL4796 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
| Coagulation factor IX CHEMBL2016 | Ki | 5.46 | 5.46 | 3500.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.2 | 5.2 | 6300.0 | 2 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 4.55 | 4.55 | 28000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 2.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.09 | nM | 10.05 | Binding affinity against human Coagulation factor Xa | 15771420 |
| Coagulation factor X | Ki | = | 0.09 | nM | 10.05 | Inhibition of human factor 10a | 17933529 |
| Chymotrypsinogen B | Ki | = | 2300.0 | nM | 5.64 | Binding affinity determined against human Chymotrypsin | 15771420 |
| Coagulation factor IX | Ki | = | 3500.0 | nM | 5.46 | Binding affinity against human Coagulation factor IX | 15771420 |
| Prothrombin | Ki | = | 6300.0 | nM | 5.2 | Binding affinity against human thrombin | 15771420 |
| Prothrombin | Ki | = | 6300.0 | nM | 5.2 | Inhibition of human thrombin | 17933529 |
| Urokinase-type plasminogen activator | Ki | = | 16000.0 | nM | 4.8 | Binding affinity determined against human urokinase | 15771420 |
| Vitamin K-dependent protein C | Ki | = | 28000.0 | nM | 4.55 | Binding affinity determined against human activated protein C | 15771420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771420 | 10.1021/jm0497949 | Coagulation factor X | 1 |
| 15771420 | 10.1021/jm0497949 | Caco-2 | 1 |
| 15771420 | 10.1021/jm0497949 | ADMET | 1 |
| 15771420 | 10.1021/jm0497949 | Serine protease 1 | 1 |
| 15771420 | 10.1021/jm0497949 | Kallikrein-1 | 1 |
| 15771420 | 10.1021/jm0497949 | Prothrombin | 1 |
| 15771420 | 10.1021/jm0497949 | Coagulation factor IX | 1 |
| 15771420 | 10.1021/jm0497949 | Coagulation factor VII | 1 |
| 15771420 | 10.1021/jm0497949 | Chymotrypsinogen B | 1 |
| 15771420 | 10.1021/jm0497949 | Urokinase-type plasminogen activator | 1 |
| 15771420 | 10.1021/jm0497949 | Vitamin K-dependent protein C | 1 |
| 17933529 | 10.1016/j.bmcl.2007.09.091 | Coagulation factor X | 1 |
| 17933529 | 10.1016/j.bmcl.2007.09.091 | Prothrombin | 1 |
| 17933529 | 10.1016/j.bmcl.2007.09.091 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine