Compound Detail
CHEMBL384129
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Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CN4)cc12
Basic Information
| ChEMBL ID | CHEMBL384129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWXHTGARBNTADQ-OAQYLSRUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
589.6
MW (Da)
4.88
ALogP
9
HBA
3
HBD
125.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.68 | 9.68 | 0.2 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Chymotrypsinogen B CHEMBL4796 | Ki | 5.49 | 5.49 | 3240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.21 | nM | 9.68 | Binding affinity to human f10a | 16870435 |
| Prothrombin | Ki | = | 130.0 | nM | 6.89 | Binding affinity to human thrombin | 16870435 |
| Chymotrypsinogen B | Ki | = | 3240.0 | nM | 5.49 | Binding affinity to human chymotrypsin | 16870435 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Unchecked | 6 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Coagulation factor X | 2 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Coagulation factor IX | 1 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Vitamin K-dependent protein C | 1 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Trypsin | 1 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Prothrombin | 1 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Coagulation factor VII/tissue factor | 1 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Plasminogen | 1 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Urokinase-type plasminogen activator | 1 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Chymotrypsinogen B | 1 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Tissue-type plasminogen activator | 1 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Thrombin and coagulation factor X | 1 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Coagulation factor IX and X | 1 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Coagulation factor VII and X | 1 |
| 16870435 | 10.1016/j.bmcl.2006.07.002 | Coagulation factor X and plasma kallikrein | 1 |
Data from ChEMBL 36 via Core Engine