Compound Detail
CHEMBL455932
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CS(=O)(=O)c1ccccc1-c1ccc(CCNS(=O)(=O)c2cc(C(=N)N)ccc2O)c(OCC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL455932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFPVVWMDZGPJTA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
1.73
ALogP
8
HBA
5
HBD
196.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.3 | 8.3 | 5.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.5 | ml/min | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 5.0 | nM | 8.3 | Inhibition of human factor 10a by Dixon-plot method | 18667303 |
| Coagulation factor X | Ki | = | 5.0 | nM | 8.3 | Inhibition of factor 10a | 20503967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18667303 | 10.1016/j.bmcl.2008.07.009 | Coagulation factor X | 1 |
| 18667303 | 10.1016/j.bmcl.2008.07.009 | Rattus norvegicus | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine