Compound Detail
CHEMBL3330443
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O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@H]12)c1ccc(Cl)s1
Basic Information
| ChEMBL ID | CHEMBL3330443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAHBXTXHOUMNTM-HIFRSBDPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
463.9
MW (Da)
2.28
ALogP
7
HBA
1
HBD
97.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 7.3 | 7.27 | 50.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human factor Xa | 38513340 |
| Coagulation factor X | IC50 | = | 57.81 | nM | 7.24 | 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 | Coagulation factor X | 1 |
| 38513340 | 10.1016/j.ejmech.2024.116326 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine