Compound Detail
CHEMBL435621
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CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
Basic Information
| ChEMBL ID | CHEMBL435621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBOHPZBQBYFWDK-SANMLTNESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
2.89
ALogP
6
HBA
3
HBD
150.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.64 | 5.64 | 2301.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 26.0 | nM | 7.58 | Binding affinity towards thrombin | 9986717 |
| Serine protease 1 | Ki | = | 73.96 | nM | 7.13 | Binding affinity towards trypsin | 9986717 |
| Coagulation factor X | Ki | = | 2301.44 | nM | 5.64 | 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