Compound Detail
CHEMBL221296
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COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL221296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPIUYWHULQJMGZ-XMMPIXPASA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
5.34
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.74 | 9.3267 | 0.2 | 3 |
| Plasma CHEMBL613424 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.18 | nM | 9.74 | Binding affinity to human F10a | 17914785 |
| Coagulation factor X | Ki | = | 0.76 | nM | 9.12 | Binding affinity to human factor Xa | 16963264 |
| Coagulation factor X | Ki | = | 0.76 | nM | 9.12 | Inhibition of human factor 10a | 18550370 |
| Plasma | Ki | = | 8.2 | nM | 8.09 | Anticoagulant activity in human plasma assessed as concentration required to dou... | 18550370 |
| Prothrombin | Ki | = | 330.0 | nM | 6.48 | Inhibition of human thrombin | 17914785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Coagulation factor X | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Plasma | 1 |
| 17914785 | 10.1021/jm070245n | Coagulation factor X | 1 |
| 17914785 | 10.1021/jm070245n | Prothrombin | 1 |
| 17914785 | 10.1021/jm070245n | Plasma | 1 |
| 17914785 | 10.1021/jm070245n | Trypsin | 1 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Coagulation factor X | 1 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine