Compound Detail
CHEMBL195428
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CS(=O)(=O)O.N=C(N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccncn4)CC3)cc2C1
Basic Information
| ChEMBL ID | CHEMBL195428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUJUELSXHGAEBS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1181898 |
| Active Moiety | CHEMBL1181898 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
1.48
ALogP
6
HBA
3
HBD
128.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 4.87 | 4.87 | 13600.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.11 | 4.11 | 78200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 19.0 | nM | 7.72 | Inhibitory concentration against human Coagulation factor X | 15887966 |
| Trypsin | Ki | = | 13600.0 | nM | 4.87 | Inhibitory concentration against human Trypsin | 15887966 |
| Plasminogen | Ki | = | 78200.0 | nM | 4.11 | Inhibitory concentration against human Plasmin | 15887966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15887966 | 10.1021/jm058160e | Coagulation factor X | 1 |
| 15887966 | 10.1021/jm058160e | Prothrombin | 1 |
| 15887966 | 10.1021/jm058160e | Plasminogen | 1 |
| 15887966 | 10.1021/jm058160e | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine