Compound Detail
CHEMBL593461
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Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
Basic Information
| ChEMBL ID | CHEMBL593461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSDPDXBHHQAFEA-JOCHJYFZSA-N |
2
Targets
4
Activities
2
Assay Types
6
PK Parameters
15
Publications
0
Known Names
Molecular Properties
517.0
MW (Da)
2.61
ALogP
7
HBA
1
HBD
112.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.68
Ki 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 8.68 | 8.68 | 2.1 | 2 |
| Prothrombin CHEMBL204 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 44.2 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 307.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 14.2 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 58.99 | nM | Macaca fascicularis |
| F | 25.4 | % | Macaca fascicularis |
| MRT | 7.05 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.5 | nM | 9.3 | Inhibition of factor 10a | 20503967 |
| Coagulation factor X | IC50 | = | 2.1 | nM | 8.68 | Inhibition of human factor 10a by para-nitroanilide release assay | 19861238 |
| Coagulation factor X | IC50 | = | 2.1 | nM | 8.68 | Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as... | 20355714 |
| Prothrombin | Ki | = | 1900.0 | nM | 5.72 | Inhibition of human thrombin by para-nitroanilide release assay | 19861238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19861238 | 10.1016/j.bmc.2009.10.009 | Cynomolgus monkey | 11 |
| 19861238 | 10.1016/j.bmc.2009.10.009 | Unchecked | 4 |
| 20355714 | 10.1021/jm901699j | ADMET | 2 |
| 20355714 | 10.1021/jm901699j | Liver microsomes | 2 |
| 19861238 | 10.1016/j.bmc.2009.10.009 | Plasma | 1 |
| 19861238 | 10.1016/j.bmc.2009.10.009 | Coagulation factor X | 1 |
| 19861238 | 10.1016/j.bmc.2009.10.009 | Prothrombin | 1 |
| 19861238 | 10.1016/j.bmc.2009.10.009 | Plasminogen | 1 |
| 19861238 | 10.1016/j.bmc.2009.10.009 | Trypsin | 1 |
| 19861238 | 10.1016/j.bmc.2009.10.009 | Tissue-type plasminogen activator | 1 |
| 20355714 | 10.1021/jm901699j | No relevant target | 1 |
| 20355714 | 10.1021/jm901699j | Plasma | 1 |
| 20355714 | 10.1021/jm901699j | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine