Compound Detail
CHEMBL3330462
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NS(=O)(=O)c1ccccc1-c1ccc2c(c1)OC[C@H]1[C@H](CNC(=O)c3ccc(Cl)s3)OC(=O)N21
Basic Information
| ChEMBL ID | CHEMBL3330462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXTOKUVHUHICRG-RDJZCZTQSA-N |
1
Targets
2
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
520.0
MW (Da)
3.23
ALogP
7
HBA
2
HBD
128.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 7.22 | 7.22 | 60.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12277.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 12226.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.217 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 6973.21 | nM | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| T1/2 | 1.65 | hr | Rattus norvegicus |
| T1/2 | 1.38 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 60.56 | nM | 7.22 | Inhibition of human factor 10a using N-Z-D-Arg-Gly-Arg-pNA, S-2765 chromogenic s... | 25179681 |
| Coagulation factor X | IC50 | = | 60.0 | nM | 7.22 | Inhibition of human factor Xa | 38513340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25179681 | 10.1021/jm501045e | Rattus norvegicus | 9 |
| 25179681 | 10.1021/jm501045e | Plasma | 2 |
| 25179681 | 10.1021/jm501045e | Coagulation factor X | 1 |
| 38513340 | 10.1016/j.ejmech.2024.116326 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine