Compound Detail
CHEMBL601216
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CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)CN)c2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL601216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRYMLCSUZBXJMU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
589.6
MW (Da)
3.93
ALogP
7
HBA
3
HBD
136.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 9.0 | nM | 8.05 | Inhibition of human factor 10a | 20100660 |
| Trypsin | Ki | = | 1200.0 | nM | 5.92 | Inhibition of human trypsin | 20100660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20100660 | 10.1016/j.bmcl.2010.01.011 | Coagulation factor X | 1 |
| 20100660 | 10.1016/j.bmcl.2010.01.011 | Prothrombin | 1 |
| 20100660 | 10.1016/j.bmcl.2010.01.011 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine