Compound Detail
CHEMBL3330483
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O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3SC[C@@H]12)c1ccc(Cl)s1
Basic Information
| ChEMBL ID | CHEMBL3330483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPAVSOQILRUXCL-GJZGRUSLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
478.0
MW (Da)
4.15
ALogP
6
HBA
1
HBD
79.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 8.4 | 8.355 | 4.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human factor Xa | 38513340 |
| Coagulation factor X | IC50 | = | 4.89 | nM | 8.31 | Inhibition of human factor 10a using N-Z-D-Arg-Gly-Arg-pNA, S-2765 chromogenic s... | 25179681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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