Compound Detail
CHEMBL160115
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COCc1onc(-c2cccc(C(=N)N)c2)c1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cn1
Basic Information
| ChEMBL ID | CHEMBL160115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXIMXKWLTVKHDN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
2.73
ALogP
8
HBA
4
HBD
187.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.75 | nM | 9.12 | Inhibition of human Coagulation factor X | 10782664 |
| Serine protease 1 | Ki | = | 200.0 | nM | 6.7 | Inhibitory activity against trypsin | 10782664 |
| Prothrombin | Ki | = | 12000.0 | nM | 4.92 | Inhibitory activity against thrombin | 10782664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Coagulation factor X | 1 |
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Prothrombin | 1 |
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine