Compound Detail
CHEMBL3330458
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CC(=O)N1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CNC(=O)c4ccc(Cl)s4)OC(=O)N32)C(=O)C1
Basic Information
| ChEMBL ID | CHEMBL3330458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZGJNRFHTCWXLN-RDJZCZTQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
504.9
MW (Da)
2.11
ALogP
7
HBA
1
HBD
108.5
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 7.13 | 7.13 | 74.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 74.77 | nM | 7.13 | 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 |
Data from ChEMBL 36 via Core Engine