Compound Detail
CHEMBL28968
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CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2o1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL28968 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | QFYJREBHHIAAGF-DKTLSSGOSA-N |
| Parent Compound | CHEMBL1178471 |
| Active Moiety | CHEMBL1178471 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
661.8
MW (Da)
3.18
ALogP
7
HBA
5
HBD
194.8
PSA (Ų)
0.05
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL209 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| Plasminogen CHEMBL3204 | IC50 | 7.85 | 7.85 | 14.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | IC50 | = | 6.4 | nM | 8.19 | Inhibitory concentration against trypsin. | - |
| Plasminogen | IC50 | = | 14.2 | nM | 7.85 | Inhibitory concentration against plasmin. | - |
| Unchecked | IC50 | = | 29.0 | nM | 7.54 | Inhibitory concentration against factor Xa(FXa). | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00227-8 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)00227-8 | Unchecked | 1 |
| - | 10.1016/S0960-894X(97)00227-8 | Serine protease 1 | 1 |
| - | 10.1016/S0960-894X(97)00227-8 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine