Compound Detail
CHEMBL281838
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CN1CCN=C1c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL281838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRMIUWHWCBCSNB-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
515.9
MW (Da)
5.78
ALogP
5
HBA
1
HBD
62.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Ki 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.2 | nM | 8.92 | Binding affinity for human Coagulation factor X | 14980671 |
| Coagulation factor X | IC50 | = | 2.0 | nM | 8.7 | In vitro inhibitory activity against human coagulation factor X | 14980671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980671 | 10.1016/j.bmcl.2003.12.054 | Coagulation factor X | 2 |
| 14980671 | 10.1016/j.bmcl.2003.12.054 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine