Compound Detail
CHEMBL218525
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COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL218525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCNAVRSNEWRPLH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
5.83
ALogP
5
HBA
0
HBD
50.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.52 | 9.49 | 0.3 | 2 |
| Plasma CHEMBL613424 | Ki | 8.19 | 8.19 | 6.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.3 | nM | 9.52 | Inhibition of human factor 10a | 18550370 |
| Coagulation factor X | Ki | = | 0.35 | nM | 9.46 | Binding affinity to human factor Xa | 16963264 |
| Plasma | Ki | = | 6.4 | nM | 8.19 | Anticoagulant activity in human plasma assessed as concentration required to dou... | 18550370 |
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 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Coagulation factor X | 1 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine