Compound Detail
CHEMBL215961
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C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL215961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDCFZMDANJYLAS-NJIWFKEJSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
733.7
MW (Da)
3.04
ALogP
10
HBA
7
HBD
245.8
PSA (Ų)
0.05
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase-type plasminogen activator | IC50 | = | 6.2 | nM | 8.21 | Inhibition of human uPA | 16970403 |
| Unchecked | IC50 | = | 440.0 | nM | 6.36 | Inhibition of bovine trypsin | 16970403 |
| Plasminogen | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human plasmin | 16970403 |
| Tissue-type plasminogen activator | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of recombinant tPA | 16970403 |
| Prothrombin | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of human thrombin | 16970403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16970403 | 10.1021/jm060622g | Unchecked | 4 |
| 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 |
Data from ChEMBL 36 via Core Engine