Compound Detail
CHEMBL471565
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COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN5CCOCC5)CC4)cc2)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL471565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLSCNGWQHIQRMR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
4.47
ALogP
6
HBA
0
HBD
59.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.19 | 10.19 | 0.1 | 2 |
| Plasma CHEMBL613424 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.064 | nM | 10.19 | Inhibition of human factor 10a | 18550370 |
| Coagulation factor X | Ki | = | 0.064 | nM | 10.19 | Binding affinity to human coagulation factor 10a | 19046881 |
| Plasma | Ki | = | 14.0 | nM | 7.85 | 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 |
Data from ChEMBL 36 via Core Engine