Compound Detail
CHEMBL311067
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C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCN=C(N)N)P(=O)(Oc1ccccc1)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL311067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVXNLVNWFQMECM-FYFZKTLJSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
654.7
MW (Da)
2.63
ALogP
9
HBA
6
HBD
216.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 7.21 | 7.21 | 61.0 | 2 |
| Prothrombin CHEMBL204 | IC50 | 6.3 | 6.3 | 500.0 | 2 |
| Plasminogen CHEMBL1801 | IC50 | 4.97 | 4.97 | 10800.0 | 2 |
| Coagulation factor X CHEMBL244 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
| Coagulation factor X CHEMBL3656 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase-type plasminogen activator | IC50 | = | 61.0 | nM | 7.21 | Inhibitory activity against Urokinase-type plasminogen activator | 15115382 |
| Urokinase-type plasminogen activator | IC50 | = | 61.0 | nM | 7.21 | Inhibition of human uPA | 16970403 |
| Prothrombin | IC50 | = | 500.0 | nM | 6.3 | Inhibitory activity against thrombin | 15115382 |
| Prothrombin | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human thrombin | 16970403 |
| Plasminogen | IC50 | = | 10800.0 | nM | 4.97 | Inhibitory activity against plasmin | 15115382 |
| Plasminogen | IC50 | = | 10800.0 | nM | 4.97 | Inhibition of human plasmin | 16970403 |
| Coagulation factor X | IC50 | = | 65000.0 | nM | 4.19 | Inhibitory activity against Coagulation factor Xa | 15115382 |
| Coagulation factor X | IC50 | = | 65000.0 | nM | 4.19 | Inhibition of bovine F10a | 16970403 |
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 | Thrombin and urokinase-type plasminogen activator | 1 |
| 16970403 | 10.1021/jm060622g | Plasminogen | 1 |
| 16970403 | 10.1021/jm060622g | Coagulation factor X | 1 |
| 16970403 | 10.1021/jm060622g | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine