Compound Detail
CHEMBL222079
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CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL222079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKGPGSWPKRHPKB-UHFFFAOYSA-N |
3
Targets
9
Activities
2
Assay Types
3
PK Parameters
15
Publications
0
Known Names
Molecular Properties
533.5
MW (Da)
4.92
ALogP
5
HBA
1
HBD
84.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.85
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.85 | 9.34 | 0.1 | 6 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.3 | 6.3 | 500.0 | 2 |
| Prothrombin CHEMBL204 | Ki | 6.11 | 6.11 | 780.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.167 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 93.0 | % | Canis lupus familiaris |
| T1/2 | 13.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.14 | nM | 9.85 | Inhibition of human FXa using tripeptide substrate at 25 degC | 16963264 |
| Coagulation factor X | Ki | = | 0.18 | nM | 9.74 | Binding affinity to human factor Xa | 16963264 |
| Coagulation factor X | Ki | = | 0.18 | nM | 9.74 | Inhibition of factor 10a | 20503967 |
| Coagulation factor X | Ki | = | 0.41 | nM | 9.39 | Inhibition of human FXa using tripeptide substrate at 37 degC | 16963264 |
| Coagulation factor X | Ki | = | 1.3 | nM | 8.89 | Inhibition of human FXa using prothrombin at 37 degC | 16963264 |
| Coagulation factor X | Ki | = | 3.7 | nM | 8.43 | Inhibition of human FXa using saturating prothrombin at 37 degC | 16963264 |
| Oryctolagus cuniculus | IC50 | = | 500.0 | nM | 6.3 | Inhibition of thrombus formation in rabbit AV shunt thrombosis model | 16963264 |
| Oryctolagus cuniculus | IC50 | = | 500.0 | nM | 6.3 | Antithrombotic activity in rabbit arteriovenous-shunt thrombosis model measured ... | 20503967 |
| Prothrombin | Ki | = | 780.0 | nM | 6.11 | Binding affinity to human thrombin | 16963264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Coagulation factor X | 5 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Canis familiaris | 4 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Unchecked | 2 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Plasma | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Caco-2 | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Oryctolagus cuniculus | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Prothrombin | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Trypsin | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Coagulation factor IX | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Coagulation factor VII | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Plasminogen | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Urokinase-type plasminogen activator | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Tissue-type plasminogen activator | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine