Compound Detail
CHEMBL214814
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C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL214814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXSDRFZOPSIGSI-XPKRSZDKSA-N |
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
722.8
MW (Da)
3.31
ALogP
9
HBA
7
HBD
222.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 8.46 | 8.43 | 3.5 | 2 |
| Plasminogen CHEMBL1801 | IC50 | 7.43 | 7.43 | 37.0 | 2 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 6.55 | 6.55 | 280.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.11 | 6.11 | 770.0 | 2 |
| Coagulation factor X CHEMBL3656 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 4.47 | 4.47 | 33500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase-type plasminogen activator | IC50 | = | 3.5 | nM | 8.46 | Inhibition of human uPA | 16970403 |
| Urokinase-type plasminogen activator | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human uPA | 18052026 |
| Plasminogen | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human plasmin | 16970403 |
| Plasminogen | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human plasmin | 18052026 |
| Tissue-type plasminogen activator | IC50 | = | 280.0 | nM | 6.55 | Inhibition of recombinant tPA | 16970403 |
| Tissue-type plasminogen activator | IC50 | = | 280.0 | nM | 6.55 | Inhibition of human recombinant tPA | 18052026 |
| Unchecked | IC50 | = | 310.0 | nM | 6.51 | Inhibition of bovine trypsin | 16970403 |
| Prothrombin | IC50 | = | 770.0 | nM | 6.11 | Inhibition of human thrombin | 16970403 |
| Prothrombin | IC50 | = | 770.0 | nM | 6.11 | Inhibition of human thrombin | 18052026 |
| Coagulation factor X | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of bovine F10a | 16970403 |
| Coagulation factor X | IC50 | = | 33500.0 | nM | 4.47 | Inhibition of factor 10a | 18052026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16970403 | 10.1021/jm060622g | Unchecked | 5 |
| 16970403 | 10.1021/jm060622g | Urokinase-type plasminogen activator | 1 |
| 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 |
| 18052026 | 10.1021/jm700962j | Urokinase-type plasminogen activator | 1 |
| 18052026 | 10.1021/jm700962j | Tissue-type plasminogen activator | 1 |
| 18052026 | 10.1021/jm700962j | Plasminogen | 1 |
| 18052026 | 10.1021/jm700962j | Prothrombin | 1 |
| 18052026 | 10.1021/jm700962j | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine