Compound Detail
CHEMBL428982
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Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCOCC5)cc3)CC4)cc12
Basic Information
| ChEMBL ID | CHEMBL428982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLRAVKVAWRRKIZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
588.6
MW (Da)
5.32
ALogP
8
HBA
1
HBD
102.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.35 | nM | 9.46 | Binding affinity to human F10a | 16730984 |
| Prothrombin | Ki | = | 130.0 | nM | 6.89 | Binding affinity to human F2a | 16730984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Prothrombin | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Coagulation factor VII/tissue factor | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine