Compound Detail
CHEMBL461091
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COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN5CCCC5)CC4)cc2)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL461091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNHRSGCBTKUBAX-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
5.23
ALogP
5
HBA
0
HBD
50.6
PSA (Ų)
0.46
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.68 | 10.68 | 0.0 | 2 |
| Plasma CHEMBL613424 | Ki | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.021 | nM | 10.68 | Inhibition of human factor 10a | 18550370 |
| Coagulation factor X | Ki | = | 0.021 | nM | 10.68 | Binding affinity to human coagulation factor 10a | 19046881 |
| Plasma | Ki | = | 1.4 | nM | 8.85 | Anticoagulant activity in human plasma assessed as concentration required to dou... | 18550370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Unchecked | 2 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Coagulation factor X | 1 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Plasma | 1 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Trypsin | 1 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Coagulation factor IX | 1 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Coagulation factor VII | 1 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Plasminogen | 1 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Tissue-type plasminogen activator | 1 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Plasma kallikrein | 1 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Vitamin K-dependent protein C | 1 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Coagulation factor X | 1 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Plasma | 1 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Caco-2 | 1 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine