Compound Detail
CHEMBL193814
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C[C@H](N)c1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
Basic Information
| ChEMBL ID | CHEMBL193814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZXZUAALRUDJDI-AWEZNQCLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
510.4
MW (Da)
4.10
ALogP
5
HBA
3
HBD
107.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 20.0 | nM | 7.7 | Binding affinity against thrombin in human plasma | 15911253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15911253 | 10.1016/j.bmcl.2005.03.110 | Prothrombin | 1 |
| 15911253 | 10.1016/j.bmcl.2005.03.110 | Tissue factor | 1 |
Data from ChEMBL 36 via Core Engine