Compound Detail
CHEMBL463179
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CS(=O)(=O)c1ccccc1-c1ccc(CCNS(=O)(=O)c2cc(C(=N)N)ccc2O)c(OCC(=O)O)c1.Cl
Basic Information
| ChEMBL ID | CHEMBL463179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBVMJTVNVFQKPK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL455932 |
| Active Moiety | CHEMBL455932 |
3
Targets
3
Activities
1
Assay Types
0
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 3 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.93 | 5.93 | 1170.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.24 | 4.24 | 57800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 500.0 | nM | 6.3 | Inhibition of human factor 10a by Dixon-plot method | 18667303 |
| Trypsin | Ki | = | 1170.0 | nM | 5.93 | Inhibition of human trypsin by Dixon-plot method | 18667303 |
| Prothrombin | Ki | = | 57800.0 | nM | 4.24 | Inhibition of human thrombin by Dixon-plot method | 18667303 |
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 | Prothrombin | 1 |
| 18667303 | 10.1016/j.bmcl.2008.07.009 | Trypsin | 1 |
| 18667303 | 10.1016/j.bmcl.2008.07.009 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine