Compound Detail
CHEMBL379036
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCC4)cc3F)cc12
Basic Information
| ChEMBL ID | CHEMBL379036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWXAJELEKJVKSG-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
3
PK Parameters
15
Publications
0
Known Names
Molecular Properties
564.5
MW (Da)
6.27
ALogP
7
HBA
2
HBD
102.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 10.0
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Coagulation factor X CHEMBL5062 | Ki | 9.34 | 9.34 | 0.5 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Chymotrypsinogen B CHEMBL4796 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Coagulation factor V CHEMBL3618 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 64.0 | % | Canis lupus familiaris |
| T1/2 | 10.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.1 | nM | 10.0 | Binding affinity to human factor 10a | 16434195 |
| Coagulation factor X | Ki | = | 0.46 | nM | 9.34 | Binding affinity to rabbit factor 10a | 16434195 |
| Oryctolagus cuniculus | IC50 | = | 180.0 | nM | 6.75 | Antithrombotic activity in iv dosed rabbit arterio-venous shunt model | 16434195 |
| Prothrombin | Ki | = | 250.0 | nM | 6.6 | Binding affinity to human thrombin | 16434195 |
| Chymotrypsinogen B | Ki | = | 1700.0 | nM | 5.77 | Binding affinity to human chymotrypsin | 16434195 |
| Coagulation factor V | Ki | = | 13000.0 | nM | 4.89 | Binding affinity to human aPC | 16434195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Canis familiaris | 4 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Coagulation factor X | 2 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | NON-PROTEIN TARGET | 2 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Coagulation factor VII | 2 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Oryctolagus cuniculus | 2 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Caco-2 | 1 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Prothrombin | 1 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Trypsin | 1 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Coagulation factor V | 1 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Coagulation factor IX | 1 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Plasminogen | 1 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Tissue-type plasminogen activator | 1 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Plasma kallikrein | 1 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Urokinase-type plasminogen activator | 1 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Chymotrypsinogen B | 1 |
Data from ChEMBL 36 via Core Engine