Compound Detail
CHEMBL356792
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N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL356792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVLGQHJQXSNNFU-NDEPHWFRSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
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 6 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 |
| Prothrombin CHEMBL4471 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Serine protease hepsin CHEMBL2079849 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
| Hepatocyte growth factor activator CHEMBL3351190 | Ki | 4.74 | 4.74 | 18200.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.57 | 4.57 | 26977.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 26.98 | nM | 7.57 | Binding affinity towards trypsin | 9986717 |
| Prothrombin | Ki | = | 520.0 | nM | 6.28 | Binding affinity towards thrombin | 9986717 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 1800.0 | nM | 5.75 | Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubate... | 25882520 |
| Serine protease hepsin | Ki | = | 7000.0 | nM | 5.16 | Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mi... | 25882520 |
| Hepatocyte growth factor activator | Ki | = | 18200.0 | nM | 4.74 | Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed ... | 25882520 |
| Coagulation factor X | Ki | = | 26977.39 | nM | 4.57 | Binding affinity towards Coagulation factor Xa | 9986717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9986717 | 10.1021/jm981062r | Prothrombin | 1 |
| 9986717 | 10.1021/jm981062r | Serine protease 1 | 1 |
| 9986717 | 10.1021/jm981062r | Coagulation factor X | 1 |
| 25882520 | 10.1016/j.bmc.2015.03.072 | Serine protease hepsin | 1 |
| 25882520 | 10.1016/j.bmc.2015.03.072 | Suppressor of tumorigenicity 14 protein | 1 |
| 25882520 | 10.1016/j.bmc.2015.03.072 | Hepatocyte growth factor activator | 1 |
Data from ChEMBL 36 via Core Engine