Compound Detail
CHEMBL221913
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COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL221913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STFFBDBZIZWAQU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
541.5
MW (Da)
5.17
ALogP
6
HBA
0
HBD
81.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.74 | 9.72 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.18 | nM | 9.74 | Binding affinity to human factor Xa | 16963264 |
| Coagulation factor X | Ki | = | 0.1995 | nM | 9.7 | Inhibition of human factor 10a | 21443196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Coagulation factor X | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Plasma | 1 |
| 21443196 | 10.1021/jm200026b | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine