Compound Detail
CHEMBL421411
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CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL421411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXHOIUCHSWQRDN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
1.26
ALogP
6
HBA
3
HBD
153.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Trypsin II CHEMBL4472 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 5.17 | 5.17 | 6800.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 4.3 | nM | 8.37 | Inhibitory activity against thrombin | 9301673 |
| Trypsin II | Ki | = | 160.0 | nM | 6.8 | Inhibitory activity against trypsin | 9301673 |
| Coagulation factor X | Ki | = | 6800.0 | nM | 5.17 | Inhibitory activity against coagulation factor X. | 9301673 |
| Plasminogen | Ki | = | 14000.0 | nM | 4.85 | Inhibitory activity against plasmin | 9301673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301673 | 10.1021/jm960668h | Prothrombin | 1 |
| 9301673 | 10.1021/jm960668h | Coagulation factor X | 1 |
| 9301673 | 10.1021/jm960668h | Plasminogen | 1 |
| 9301673 | 10.1021/jm960668h | Trypsin II | 1 |
Data from ChEMBL 36 via Core Engine