Compound Detail
CHEMBL104970
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N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL104970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVLGQHJQXSNNFU-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
3.36
ALogP
5
HBA
3
HBD
119.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 6.28 | 6.28 | 520.0 | 2 |
| Plasminogen CHEMBL1801 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 4.57 | 4.57 | 27000.0 | 2 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 4.39 | 4.39 | 41000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin II | Ki | = | 27.0 | nM | 7.57 | Inhibitory activity against trypsin | 9301673 |
| Serine protease 1 | Ki | = | 27.0 | nM | 7.57 | Inhibitory activity against bovine trypsin expressed as dissociation constant | 9876114 |
| Prothrombin | Ki | = | 520.0 | nM | 6.28 | Inhibitory activity against thrombin | 9301673 |
| Prothrombin | Ki | = | 520.0 | nM | 6.28 | Inhibitory activity against bovine thrombin expressed as dissociation constant | 9876114 |
| Plasminogen | Ki | = | 2600.0 | nM | 5.58 | Inhibitory activity against plasmin | 9301673 |
| Coagulation factor X | Ki | = | 27000.0 | nM | 4.57 | Inhibitory activity against coagulation factor X. | 9301673 |
| Coagulation factor X | Ki | = | 27000.0 | nM | 4.57 | Inhibitory activity against bovine coagulation factor X expressed as dissociatio... | 9876114 |
| Urokinase-type plasminogen activator | Ki | = | 41000.0 | nM | 4.39 | Inhibitory activity against human urokinase plasminogen activator expressed as d... | 9876114 |
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 |
| 9876114 | 10.1021/jm981068g | Serine protease 1 | 1 |
| 9876114 | 10.1021/jm981068g | Coagulation factor X | 1 |
| 9876114 | 10.1021/jm981068g | Prothrombin | 1 |
| 9876114 | 10.1021/jm981068g | Urokinase-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine