Compound Detail
CHEMBL442457
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O=C(O)CN(C1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1
Basic Information
| ChEMBL ID | CHEMBL442457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLGDIJZWXSNIRG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
573.0
MW (Da)
3.37
ALogP
8
HBA
1
HBD
129.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.89 | 9.89 | 0.1 | 1 |
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 | Inhibition of human factor 10a | 18329876 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18329876 | 10.1016/j.bmcl.2008.02.054 | Unchecked | 2 |
| 18329876 | 10.1016/j.bmcl.2008.02.054 | Coagulation factor X | 1 |
| 18329876 | 10.1016/j.bmcl.2008.02.054 | Plasma | 1 |
| 18329876 | 10.1016/j.bmcl.2008.02.054 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine