Compound Detail
CHEMBL4530669
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C[C@]1(O)C[C@H](C2=C/C=C\C=C/C=C\2)[C@]2(COc3ccccc3C2=O)n2c(=O)n(-c3ccccc3)c(=O)n21
Basic Information
| ChEMBL ID | CHEMBL4530669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORFFDQFWLRDVQN-XTARYGMQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
3.06
ALogP
8
HBA
1
HBD
95.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin K epoxide reductase complex subunit 1 CHEMBL1930 | IC50 | 7.24 | 7.24 | 58.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin K epoxide reductase complex subunit 1 | IC50 | = | 58.2 | nM | 7.24 | Inhibition of VKOR (unknown origin) in HEK293 expressing FIXgla-PC incubated for... | 31147103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31147103 | 10.1016/j.bmcl.2019.05.039 | Vitamin K epoxide reductase complex subunit 1 | 1 |
Data from ChEMBL 36 via Core Engine