Compound Detail
CHEMBL252453
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Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-c4ccccc4CN4CCCC4)cc3)cc12
Basic Information
| ChEMBL ID | CHEMBL252453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AALHKJFWUSBUMO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
6.30
ALogP
7
HBA
1
HBD
90.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.49 | 9.49 | 0.3 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.32 | nM | 9.49 | Inhibition of human factor 10a | 18054227 |
| Prothrombin | Ki | = | 310.0 | nM | 6.51 | Inhibition of human thrombin | 18054227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Coagulation factor X | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Trypsin | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Plasma | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Prothrombin | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine