Compound Detail
CHEMBL487105
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Cc1ncc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
Basic Information
| ChEMBL ID | CHEMBL487105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDOQRMZARYWHDS-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
27
PK Parameters
20
Publications
0
Known Names
Molecular Properties
501.0
MW (Da)
3.64
ALogP
6
HBA
0
HBD
92.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.32
Ki 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 8.32 | 8.32 | 4.8 | 3 |
| Prothrombin CHEMBL204 | Ki | 5.21 | 5.21 | 6200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 245.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 565.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 597.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2592.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 417.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2122.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 583.2 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 20.75 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.017 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 289.42 | nM | Rattus norvegicus |
| Cmax | 536.92 | nM | Macaca fascicularis |
| Cmax | 1137.7 | nM | Rattus norvegicus |
| Cmax | 2403.15 | nM | Macaca fascicularis |
| F | 24.0 | % | Rattus norvegicus |
| F | 46.0 | % | Macaca fascicularis |
| F | 24.0 | % | Rattus norvegicus |
| F | 46.0 | % | Macaca mulatta |
| MRT | 0.7 | hr | Rattus norvegicus |
| MRT | 1.0 | hr | Macaca fascicularis |
| MRT | 3.6 | hr | Rattus norvegicus |
| MRT | 7.0 | hr | Macaca fascicularis |
| MRT | 1.5 | hr | Rattus norvegicus |
| MRT | 1.6 | hr | Macaca fascicularis |
| Tmax | 1.2 | hr | Rattus norvegicus |
| Tmax | 2.3 | hr | Macaca fascicularis |
| Tmax | 0.3 | hr | Rattus norvegicus |
| Tmax | 0.8 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 2.0 | nM | 8.7 | Inhibition of factor 10a | 20503967 |
| Coagulation factor X | IC50 | = | 4.8 | nM | 8.32 | Inhibition of human factor 10a | 18507371 |
| Coagulation factor X | IC50 | = | 4.8 | nM | 8.32 | Inhibition of human factor 10a by para-nitroanilide release assay | 19861238 |
| Coagulation factor X | IC50 | = | 4.8 | nM | 8.32 | Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as... | 20355714 |
| Prothrombin | Ki | = | 6200.0 | nM | 5.21 | Inhibition of thrombin | 18507371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18507371 | 10.1021/jm701548u | Rattus norvegicus | 16 |
| 18507371 | 10.1021/jm701548u | Cynomolgus monkey | 14 |
| 19861238 | 10.1016/j.bmc.2009.10.009 | Cynomolgus monkey | 5 |
| 18507371 | 10.1021/jm701548u | Plasma | 3 |
| 18507371 | 10.1021/jm701548u | No relevant target | 2 |
| 20355714 | 10.1021/jm901699j | Liver microsomes | 2 |
| 20355714 | 10.1021/jm901699j | ADMET | 2 |
| 20503967 | 10.1021/jm100146h | Rhesus monkey | 1 |
| 18507371 | 10.1021/jm701548u | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | Rattus norvegicus | 1 |
| 20503967 | 10.1021/jm100146h | NON-PROTEIN TARGET | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
| 20355714 | 10.1021/jm901699j | Coagulation factor X | 1 |
| 20355714 | 10.1021/jm901699j | Plasma | 1 |
| 19861238 | 10.1016/j.bmc.2009.10.009 | Coagulation factor X | 1 |
| 19861238 | 10.1016/j.bmc.2009.10.009 | Plasma | 1 |
| 18507371 | 10.1021/jm701548u | Tissue-type plasminogen activator | 1 |
| 18507371 | 10.1021/jm701548u | Plasminogen | 1 |
| 18507371 | 10.1021/jm701548u | Unchecked | 1 |
| 18507371 | 10.1021/jm701548u | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine