Compound Detail
CHEMBL3330451
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O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CC[C@H](F)CC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
Basic Information
| ChEMBL ID | CHEMBL3330451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWGCYNRVBGLVJI-PJODQICGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.9
MW (Da)
3.38
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 7.33 | 7.33 | 46.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 46.64 | nM | 7.33 | 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