Compound Detail
CHEMBL358077
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N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)OCc3ccccc3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL358077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYRCIWGRWDHTID-PMERELPUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
4.00
ALogP
6
HBA
3
HBD
142.7
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | Ki | 7.17 | 7.17 | 67.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 6.68 | 6.68 | 209.9 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.09 | 5.09 | 8091.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 66.99 | nM | 7.17 | Binding affinity towards trypsin | 9986717 |
| Prothrombin | Ki | = | 209.89 | nM | 6.68 | Binding affinity towards thrombin | 9986717 |
| Coagulation factor X | Ki | = | 8090.96 | nM | 5.09 | 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 |
Data from ChEMBL 36 via Core Engine