Compound Detail
CHEMBL388161
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CNc1ccc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL388161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKIMALVYSLHLCL-DEOSSOPVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
3.07
ALogP
6
HBA
6
HBD
193.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tissue factor CHEMBL4081 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tissue factor | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human TF/FVIIa complex by chromogenic assay | 17064913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064913 | 10.1016/j.bmc.2006.09.071 | Plasma | 2 |
| 17064913 | 10.1016/j.bmc.2006.09.071 | Mus musculus | 2 |
| 17064913 | 10.1016/j.bmc.2006.09.071 | Tissue factor | 1 |
| 17064913 | 10.1016/j.bmc.2006.09.071 | Coagulation factor X | 1 |
| 17064913 | 10.1016/j.bmc.2006.09.071 | Prothrombin | 1 |
| 17064913 | 10.1016/j.bmc.2006.09.071 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine