Compound Detail
CHEMBL419049
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COc1ccc2ccc(S(=O)(=O)N(CC(N)=O)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
Basic Information
| ChEMBL ID | CHEMBL419049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGISICCZCCKRDY-QFIPXVFZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
1.41
ALogP
6
HBA
3
HBD
159.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.84 | 5.84 | 1440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 25.0 | nM | 7.6 | Compound was evaluated for the inhibition of human Coagulation factor Xa | 10479288 |
| Trypsin II | Ki | = | 1000.0 | nM | 6.0 | Inhibitory activity against bovine pancreatic trypsin | 10479288 |
| Prothrombin | Ki | = | 1440.0 | nM | 5.84 | Inhibition of human thrombin | 10479288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479288 | 10.1021/jm990040h | Coagulation factor X | 1 |
| 10479288 | 10.1021/jm990040h | Prothrombin | 1 |
| 10479288 | 10.1021/jm990040h | Trypsin II | 1 |
Data from ChEMBL 36 via Core Engine