Compound Detail
CHEMBL105439
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
COc1cc(C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1C
Basic Information
| ChEMBL ID | CHEMBL105439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIRQVCXFBXDMRQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
0.90
ALogP
7
HBA
3
HBD
163.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 32.0 | nM | 7.5 | Inhibitory activity against thrombin | 9301673 |
| Trypsin II | Ki | = | 1800.0 | nM | 5.75 | Inhibitory activity against trypsin | 9301673 |
| Plasminogen | Ki | = | 18000.0 | nM | 4.75 | Inhibitory activity against plasmin | 9301673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301673 | 10.1021/jm960668h | Prothrombin | 1 |
| 9301673 | 10.1021/jm960668h | Coagulation factor X | 1 |
| 9301673 | 10.1021/jm960668h | Plasminogen | 1 |
| 9301673 | 10.1021/jm960668h | Trypsin II | 1 |
Data from ChEMBL 36 via Core Engine