Compound Detail
CHEMBL375051
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CNc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL375051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQIVEWGGUUHLAU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
3.83
ALogP
5
HBA
5
HBD
150.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tissue factor CHEMBL4081 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tissue factor | IC50 | = | 690.0 | nM | 6.16 | Inhibition of human TF/FVIIa complex by chromogenic assay | 17064913 |
| Trypsin | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of human trypsin 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 | 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