Compound Detail
CHEMBL423195
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COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1C
Basic Information
| ChEMBL ID | CHEMBL423195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIRQVCXFBXDMRQ-NRFANRHFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
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 3 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 |
| Serine protease 1 CHEMBL3769 | Ki | 5.75 | 5.75 | 1798.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 31.99 | nM | 7.5 | Binding affinity towards thrombin | 9986717 |
| Serine protease 1 | Ki | = | 1798.87 | nM | 5.75 | Binding affinity towards trypsin | 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