Compound Detail
CHEMBL442292
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CN(C)Cc1nccn1-c1ccc(CC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL442292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQBNZDYHKWNFIA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
4.29
ALogP
9
HBA
1
HBD
108.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.97 | nM | 9.01 | Inhibition of human factor 10a | 18054227 |
| Prothrombin | Ki | = | 350.0 | nM | 6.46 | Inhibition of human thrombin | 18054227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Coagulation factor X | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Trypsin | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Plasma | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Prothrombin | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine