Compound Detail
CHEMBL224485
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CC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL224485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPEFANHGJWQXDF-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
3.97
ALogP
4
HBA
5
HBD
145.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
| Prothrombin CHEMBL204 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Tissue factor CHEMBL4081 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 6.99 | 6.525 | 103.0 | 2 |
| 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 |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | IC50 | = | 0.12 | nM | 9.92 | Inhibition of tissue factor/factor 7a | 19409795 |
| Unchecked | IC50 | = | 0.17 | nM | 9.77 | Inhibition of trypsin | 19409795 |
| Prothrombin | IC50 | = | 64.0 | nM | 7.19 | Inhibition of thrombin | 19409795 |
| Tissue factor | IC50 | = | 89.0 | nM | 7.05 | Inhibition of human TF/FVIIa complex by chromogenic assay | 17064913 |
| Coagulation factor X | IC50 | = | 103.0 | nM | 6.99 | Inhibition of factor 10a | 19409795 |
| Coagulation factor X | IC50 | = | 880.0 | nM | 6.06 | Inhibition of human Fxa 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 |
|---|---|---|---|
| 19409795 | 10.1016/j.bmc.2009.04.013 | Unchecked | 4 |
| 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 |
| 19409795 | 10.1016/j.bmc.2009.04.013 | Coagulation factor VII/tissue factor | 1 |
| 19409795 | 10.1016/j.bmc.2009.04.013 | Prothrombin | 1 |
| 19409795 | 10.1016/j.bmc.2009.04.013 | Coagulation factor X | 1 |
| 19409795 | 10.1016/j.bmc.2009.04.013 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine