Compound Detail
CHEMBL3392119
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CCN(CC)CC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
Basic Information
| ChEMBL ID | CHEMBL3392119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKAKPCOPWDGXEH-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
576.5
MW (Da)
5.22
ALogP
6
HBA
2
HBD
120.8
PSA (Ų)
0.36
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.68
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.1 | nM | 8.96 | Inhibition of F10a assessed as S-2765 substrate hydrolysis by microplate reader ... | 23124211 |
| Coagulation factor X | IC50 | = | 2.1 | nM | 8.68 | Inhibition of human F10a using S-2765 as substrate after 45 mins | 23124211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23124211 | 10.1016/j.ejmech.2012.10.005 | Unchecked | 6 |
| 23124211 | 10.1016/j.ejmech.2012.10.005 | Coagulation factor X | 3 |
| 23124211 | 10.1016/j.ejmech.2012.10.005 | Plasma | 2 |
| 23124211 | 10.1016/j.ejmech.2012.10.005 | Rattus norvegicus | 1 |
| 23124211 | 10.1016/j.ejmech.2012.10.005 | Prothrombin | 1 |
| 23124211 | 10.1016/j.ejmech.2012.10.005 | Plasminogen | 1 |
| 23124211 | 10.1016/j.ejmech.2012.10.005 | Tissue-type plasminogen activator | 1 |
| 23124211 | 10.1016/j.ejmech.2012.10.005 | Vitamin K-dependent protein C | 1 |
| 23124211 | 10.1016/j.ejmech.2012.10.005 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine