Compound Detail
CHEMBL80844
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL80844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYFYCGMUNLSJCM-XPKRSZDKSA-N |
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
702.7
MW (Da)
4.12
ALogP
9
HBA
7
HBD
214.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 8.37 | 7.805 | 4.3 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 5.7 | 5.18 | 2000.0 | 2 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 5.34 | 5.095 | 4600.0 | 2 |
| Prothrombin CHEMBL204 | IC50 | 4.7 | 4.61 | 20000.0 | 2 |
| Coagulation factor X CHEMBL244 | IC50 | 4.1 | 4.1 | 79000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase-type plasminogen activator | IC50 | = | 4.3 | nM | 8.37 | Inhibition of human uPA | 16970403 |
| Urokinase-type plasminogen activator | IC50 | = | 57.0 | nM | 7.24 | Inhibitory activity against Urokinase-type plasminogen activator | 15115382 |
| Unchecked | IC50 | = | 300.0 | nM | 6.52 | Inhibition of bovine trypsin | 16970403 |
| Plasminogen | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human plasmin | 16970403 |
| Tissue-type plasminogen activator | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of recombinant tPA | 16970403 |
| Tissue-type plasminogen activator | IC50 | = | 14000.0 | nM | 4.85 | Inhibitory activity against Tissue type plasminogen activator | 15115382 |
| Prothrombin | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human thrombin | 16970403 |
| Plasminogen | IC50 | = | 22000.0 | nM | 4.66 | Inhibitory activity against plasmin | 15115382 |
| Prothrombin | IC50 | = | 30000.0 | nM | 4.52 | Inhibitory activity against thrombin | 15115382 |
| Coagulation factor X | IC50 | = | 79000.0 | nM | 4.1 | Inhibitory activity against Coagulation factor Xa | 15115382 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16970403 | 10.1021/jm060622g | Unchecked | 4 |
| 15115382 | 10.1021/jm0499209 | Urokinase-type plasminogen activator | 2 |
| 15115382 | 10.1021/jm0499209 | Tissue-type plasminogen activator | 1 |
| 15115382 | 10.1021/jm0499209 | Plasminogen | 1 |
| 15115382 | 10.1021/jm0499209 | Prothrombin | 1 |
| 15115382 | 10.1021/jm0499209 | Coagulation factor X | 1 |
| 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 | Coagulation factor X | 1 |
| 16970403 | 10.1021/jm060622g | Thrombin and urokinase-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine