Compound Detail
CHEMBL261646
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Basic Information
| ChEMBL ID | CHEMBL261646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPHLSPULJKIGAN-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
8
PK Parameters
11
Publications
0
Known Names
Molecular Properties
486.0
MW (Da)
4.49
ALogP
5
HBA
0
HBD
70.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.82
IC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 7.21 | 7.21 | 61.0 | 2 |
| Plasma kallikrein CHEMBL2000 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.12 | 5.12 | 7500.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 4.17 | 4.17 | 67000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.579 | ug ml-1 | Macaca fascicularis |
| AUC | 1030.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 12.23 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 275.7 | nM | Macaca fascicularis |
| F | 66.7 | % | Macaca fascicularis |
| MRT | 4.54 | hr | Macaca fascicularis |
| MRT | 6.6 | hr | Macaca fascicularis |
| Tmax | 2.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 15.0 | nM | 7.82 | Inhibition of human factor 10a | 18077174 |
| Coagulation factor X | IC50 | = | 61.0 | nM | 7.21 | Inhibition of human factor 10a | 18077174 |
| Coagulation factor X | IC50 | = | 61.0 | nM | 7.21 | Inhibition of human factor 10a | 18164204 |
| Plasma kallikrein | Ki | = | 3000.0 | nM | 5.52 | Inhibition of human kallikrein | 18077174 |
| Prothrombin | Ki | = | 7500.0 | nM | 5.12 | Inhibition of human thrombin | 18077174 |
| Tissue-type plasminogen activator | Ki | = | 67000.0 | nM | 4.17 | Inhibition of human tPA | 18077174 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18077174 | 10.1016/j.bmc.2007.11.073 | Cynomolgus monkey | 15 |
| 18077174 | 10.1016/j.bmc.2007.11.073 | Plasma | 3 |
| 18077174 | 10.1016/j.bmc.2007.11.073 | Coagulation factor X | 2 |
| 18077174 | 10.1016/j.bmc.2007.11.073 | Mus musculus | 1 |
| 18077174 | 10.1016/j.bmc.2007.11.073 | Cytochrome P450 3A4 | 1 |
| 18077174 | 10.1016/j.bmc.2007.11.073 | Prothrombin | 1 |
| 18077174 | 10.1016/j.bmc.2007.11.073 | Plasma kallikrein | 1 |
| 18077174 | 10.1016/j.bmc.2007.11.073 | Trypsin | 1 |
| 18077174 | 10.1016/j.bmc.2007.11.073 | Plasminogen | 1 |
| 18077174 | 10.1016/j.bmc.2007.11.073 | Tissue-type plasminogen activator | 1 |
| 18164204 | 10.1016/j.bmc.2007.12.024 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine