Compound Detail
CHEMBL456034
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COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C4(CN5CCCC5=O)CC4)cc2)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL456034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LETIREDJFXZCNR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
3.14
ALogP
7
HBA
0
HBD
101.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.62 | 9.62 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.24 | nM | 9.62 | Binding affinity to human coagulation factor 10a | 19046881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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