Compound Detail
CHEMBL3330486
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O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3S(=O)(=O)C[C@@H]12)c1ccc(Cl)s1
Basic Information
| ChEMBL ID | CHEMBL3330486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQFNNCYEXJQVRK-KBPBESRZSA-N |
1
Targets
2
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.0
MW (Da)
1.68
ALogP
8
HBA
1
HBD
122.3
PSA (Ų)
0.66
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 7.76 | 7.73 | 17.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1539.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6122.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.217 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1791.12 | nM | Rattus norvegicus |
| F | 7.3 | % | Rattus norvegicus |
| T1/2 | 2.14 | hr | Rattus norvegicus |
| T1/2 | 0.54 | hr | Rattus norvegicus |
| Tmax | 0.38 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 17.37 | nM | 7.76 | Inhibition of human factor 10a using N-Z-D-Arg-Gly-Arg-pNA, S-2765 chromogenic s... | 25179681 |
| Coagulation factor X | IC50 | = | 20.0 | nM | 7.7 | 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