Compound Detail
CHEMBL145148
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)OCc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL145148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOOBSCBTPJHQGN-VWLOTQADSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
3.76
ALogP
5
HBA
3
HBD
122.3
PSA (Ų)
0.19
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.66 | 5.66 | 2197.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 41.98 | nM | 7.38 | Binding affinity towards thrombin | 9986717 |
| Serine protease 1 | Ki | = | 520.0 | nM | 6.28 | Binding affinity towards trypsin | 9986717 |
| Coagulation factor X | Ki | = | 2197.86 | nM | 5.66 | 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