Compound Detail
CHEMBL179964
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Cn1ccnc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL179964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBAZPOYGAUQDAO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
485.4
MW (Da)
4.41
ALogP
8
HBA
2
HBD
116.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.29 | 9.29 | 0.5 | 1 |
| Prothrombin CHEMBL204 | Ki | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.51 | nM | 9.29 | Binding affinity against human Coagulation factor Xa | 15771420 |
| Prothrombin | Ki | = | 34.0 | nM | 7.47 | Binding affinity against human thrombin | 15771420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771420 | 10.1021/jm0497949 | Coagulation factor X | 1 |
| 15771420 | 10.1021/jm0497949 | Prothrombin | 1 |
| 15771420 | 10.1021/jm0497949 | Serine protease 1 | 1 |
| 15771420 | 10.1021/jm0497949 | Caco-2 | 1 |
| 15771420 | 10.1021/jm0497949 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine