Compound Detail
CHEMBL428749
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CS(=O)(=O)c1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL428749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HADDJWUKDPCVQU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
548.5
MW (Da)
3.42
ALogP
9
HBA
2
HBD
136.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.77 | 8.77 | 1.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.051 | ml/min.mg | Homo sapiens |
| CL | 18.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 24.0 | % | Canis lupus familiaris |
| T1/2 | 1.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.7 | nM | 8.77 | Inhibition of human factor 10a | 17174550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Canis familiaris | 4 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Coagulation factor X | 1 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Plasma | 1 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Caco-2 | 1 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine