Compound Detail
CHEMBL143594
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COC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL143594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XITXJWXDVLVJHN-QHCPKHFHSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
1.92
ALogP
6
HBA
3
HBD
145.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.72
IC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Serine protease hepsin CHEMBL2079849 | IC50 | 5.21 | 5.21 | 6190.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.11 | 4.11 | 77624.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 19.01 | nM | 7.72 | Binding affinity towards thrombin | 9986717 |
| Serine protease 1 | Ki | = | 20.0 | nM | 7.7 | Binding affinity towards trypsin | 9986717 |
| Serine protease hepsin | IC50 | = | 6190.0 | nM | 5.21 | Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 resid... | 29701962 |
| Coagulation factor X | Ki | = | 77624.71 | nM | 4.11 | 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 |
| 29701962 | 10.1021/acs.jmedchem.7b01698 | Serine protease hepsin | 1 |
| 29701962 | 10.1021/acs.jmedchem.7b01698 | Urokinase-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine