Compound Detail
CHEMBL423555
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COC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL423555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCDSCNQVYBHSRN-BJKOFHAPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
2.57
ALogP
6
HBA
3
HBD
142.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.16 | 7.16 | 69.2 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 5.72 | 5.72 | 1901.1 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.34 | 4.34 | 46025.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 69.18 | nM | 7.16 | Binding affinity towards thrombin | 9986717 |
| Serine protease 1 | Ki | = | 1901.08 | nM | 5.72 | Binding affinity towards trypsin | 9986717 |
| Coagulation factor X | Ki | = | 46025.66 | nM | 4.34 | 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