Compound Detail
CHEMBL332256
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COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2c1
Basic Information
| ChEMBL ID | CHEMBL332256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKODMNIABFWKMF-NRFANRHFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
1.79
ALogP
6
HBA
4
HBD
151.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.56 | 6.56 | 278.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 6.52 | 6.52 | 299.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 6.0 | nM | 8.22 | Inhibition of human coagulation factor Xa | 10479289 |
| Coagulation factor X | Ki | = | 6.0 | nM | 8.22 | In vitro evaluation of inhibitory activity against Coagulation factor X in proth... | 10498204 |
| Prothrombin | Ki | = | 278.0 | nM | 6.56 | Inhibition of human coagulation factor II | 10479289 |
| Trypsin II | Ki | = | 299.0 | nM | 6.52 | Inhibition of bovine pancreatic trypsin | 10479289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479289 | 10.1021/jm990041+ | Coagulation factor X | 1 |
| 10479289 | 10.1021/jm990041+ | Prothrombin | 1 |
| 10479289 | 10.1021/jm990041+ | Trypsin II | 1 |
| 10498204 | 10.1016/s0960-894x(99)00421-7 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine