Compound Detail
CHEMBL214539
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CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL214539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYEXCVYTGASYJN-BIUOCNEMSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
816.8
MW (Da)
4.04
ALogP
11
HBA
9
HBD
272.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 8.17 | 7.28 | 6.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase-type plasminogen activator | IC50 | = | 6.7 | nM | 8.17 | Inhibition of human uPA | 16970403 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of bovine trypsin | 16970403 |
| Urokinase-type plasminogen activator | IC50 | = | 410.0 | nM | 6.39 | Inhibition of mouse uPA | 16970403 |
| Plasminogen | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human plasmin | 16970403 |
| Prothrombin | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human thrombin | 16970403 |
| Tissue-type plasminogen activator | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of recombinant tPA | 16970403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16970403 | 10.1021/jm060622g | Unchecked | 6 |
| 16970403 | 10.1021/jm060622g | Urokinase-type plasminogen activator | 2 |
| 16970403 | 10.1021/jm060622g | Tissue-type plasminogen activator | 1 |
| 16970403 | 10.1021/jm060622g | Plasminogen | 1 |
| 16970403 | 10.1021/jm060622g | Prothrombin | 1 |
| 16970403 | 10.1021/jm060622g | Thrombin and urokinase-type plasminogen activator | 1 |
| 16970403 | 10.1021/jm060622g | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine