Compound Detail
CHEMBL158219
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N=C(N)c1cccc(-n2cncc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL158219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUAANPZZUYPJFM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1181177 |
| Active Moiety | CHEMBL1181177 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
2.72
ALogP
6
HBA
4
HBD
156.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Trypsin CHEMBL2095204 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.1 | nM | 8.96 | Binding affinity towards human Serine protease FXa | 11266160 |
| Trypsin | Ki | = | 58.0 | nM | 7.24 | Binding affinity towards human trypsin | 11266160 |
| Prothrombin | Ki | = | 3200.0 | nM | 5.5 | Binding affinity towards human thrombin | 11266160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11266160 | 10.1016/s0960-894x(01)00029-4 | Coagulation factor X | 1 |
| 11266160 | 10.1016/s0960-894x(01)00029-4 | Prothrombin | 1 |
| 11266160 | 10.1016/s0960-894x(01)00029-4 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine