Compound Detail
CHEMBL237226
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Basic Information
| ChEMBL ID | CHEMBL237226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBJAPJNKSSQXAT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
3.57
ALogP
6
HBA
2
HBD
102.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.85
IC50 1 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.85 | 9.835 | 0.1 | 2 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.35 | 6.35 | 445.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.67 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 56.0 | % | Canis lupus familiaris |
| T1/2 | 7.3 | hr | Canis lupus familiaris |
| T1/2 | 1.667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.14 | nM | 9.85 | Binding affinity to human F10a | 17914785 |
| Coagulation factor X | Ki | = | 0.15 | nM | 9.82 | Inhibition of human factor 10a | 18550370 |
| Oryctolagus cuniculus | IC50 | = | 445.0 | nM | 6.35 | Inhibition of thrombus formation in rabbit arteriovenous shunt thrombosis model | 17914785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17914785 | 10.1021/jm070245n | Canis familiaris | 4 |
| 17914785 | 10.1021/jm070245n | Plasma | 1 |
| 17914785 | 10.1021/jm070245n | Coagulation factor X | 1 |
| 17914785 | 10.1021/jm070245n | Oryctolagus cuniculus | 1 |
| 17914785 | 10.1021/jm070245n | Caco-2 | 1 |
| 17914785 | 10.1021/jm070245n | Liver microsomes | 1 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine