Compound Detail
CHEMBL436791
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CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL436791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXMUOXUECGPKKS-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
564.5
MW (Da)
5.69
ALogP
7
HBA
1
HBD
93.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.89
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| Prothrombin CHEMBL204 | Ki | 7.12 | 7.12 | 75.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 83.0 | % | Canis lupus familiaris |
| T1/2 | 6.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.13 | nM | 9.89 | Binding affinity to human F10a | 16730984 |
| Prothrombin | Ki | = | 75.0 | nM | 7.12 | Binding affinity to human F2a | 16730984 |
| Oryctolagus cuniculus | IC50 | = | 600.0 | nM | 6.22 | Antithrombotic activity in rabbit arterio-venous shunt thrombosis model | 16730984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Canis familiaris | 4 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Oryctolagus cuniculus | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Caco-2 | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | ADMET | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Prothrombin | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Coagulation factor VII/tissue factor | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine