Compound Detail
CHEMBL380431
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C[N+]1(Cc2ccccc2-c2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4onc(N)c4c3)c(F)c2)CCOCC1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL380431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCOAXUDFACWINY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1184957 |
| Active Moiety | CHEMBL1184957 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
595.6
MW (Da)
5.65
ALogP
7
HBA
2
HBD
108.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.7 | 10.7 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.02 | nM | 10.7 | Binding affinity to human factor 10a | 16434195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Coagulation factor X | 1 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | Caco-2 | 1 |
| 16434195 | 10.1016/j.bmcl.2006.01.010 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine