Compound Detail
CHEMBL385140
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COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
Basic Information
| ChEMBL ID | CHEMBL385140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTNVRGOKCPAVEY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.71
ALogP
8
HBA
0
HBD
89.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Chymotrypsinogen B CHEMBL4796 | Ki | 5.69 | 5.69 | 2030.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 4.31 | 4.31 | 48710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.7 | nM | 8.77 | Binding affinity to human f10a | 16682200 |
| Prothrombin | Ki | = | 1100.0 | nM | 5.96 | Binding affinity to thrombin | 16682200 |
| Chymotrypsinogen B | Ki | = | 2030.0 | nM | 5.69 | Binding affinity to chymotrypsin | 16682200 |
| Vitamin K-dependent protein C | Ki | = | 48710.0 | nM | 4.31 | Binding affinity to aPC | 16682200 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Unchecked | 6 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Thrombin and coagulation factor X | 1 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Coagulation factor X and plasma kallikrein | 1 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Coagulation factor VII and X | 1 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Coagulation factor IX and X | 1 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Chymotrypsinogen B | 1 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Urokinase-type plasminogen activator | 1 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Tissue-type plasminogen activator | 1 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Plasminogen | 1 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Coagulation factor VII | 1 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Coagulation factor IX | 1 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Vitamin K-dependent protein C | 1 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Trypsin | 1 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Prothrombin | 1 |
| 16682200 | 10.1016/j.bmcl.2006.04.044 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine