Compound Detail
CHEMBL348441
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CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)cc1
Basic Information
| ChEMBL ID | CHEMBL348441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSPLBMSOTFGRNO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
4.67
ALogP
6
HBA
2
HBD
107.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Coagulation factor X CHEMBL5062 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.0 | nM | 9.0 | Tested in vitro for inhibition of human Coagulation factor X | 14640539 |
| Coagulation factor X | Ki | = | 2.6 | nM | 8.59 | Tested in vitro for inhibition of rabbit Coagulation factor X | 14640539 |
| Prothrombin | Ki | = | 1400.0 | nM | 5.85 | In vitro for inhibition of human thrombin | 14640539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640539 | 10.1021/jm030212h | Coagulation factor X | 2 |
| 14640539 | 10.1021/jm030212h | NON-PROTEIN TARGET | 2 |
| 14640539 | 10.1021/jm030212h | Prothrombin | 1 |
| 14640539 | 10.1021/jm030212h | Serine protease 1 | 1 |
| 14640539 | 10.1021/jm030212h | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine