Compound Detail
CHEMBL186831
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N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL186831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTLLPLUWZPVXAP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
4.77
ALogP
6
HBA
3
HBD
114.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Coagulation factor IX CHEMBL2016 | Ki | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.09 | nM | 10.05 | Binding affinity towards human factor Xa | 15454208 |
| Coagulation factor IX | Ki | = | 11.0 | nM | 7.96 | Binding affinity towards human factor IXa | 15454208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15454208 | 10.1016/j.bmcl.2004.08.034 | Coagulation factor IX | 1 |
| 15454208 | 10.1016/j.bmcl.2004.08.034 | Coagulation factor X | 1 |
| 15454208 | 10.1016/j.bmcl.2004.08.034 | Coagulation factor IX and X | 1 |
Data from ChEMBL 36 via Core Engine