Compound Detail
CHEMBL96879
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COC(=O)CNC(=O)CC1(C(=O)Nc2ccc(C(=N)N)cc2)CC(c2cccc(C(=N)N)c2)=NO1
Basic Information
| ChEMBL ID | CHEMBL96879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJDVSDYMSQDJMZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
0.44
ALogP
8
HBA
6
HBD
205.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 6.38 | 6.38 | 420.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 18.0 | nM | 7.75 | Inhibition of Factor Xa | - |
| Serine protease 1 | Ki | = | 420.0 | nM | 6.38 | The compound was evaluated for inhibitory activity against Trypsin | - |
| Prothrombin | Ki | = | 3100.0 | nM | 5.51 | The compound was evaluated for inhibitory activity against Thrombin | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10081-6 | Coagulation factor X | 1 |
| - | 10.1016/S0960-894X(97)10081-6 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)10081-6 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine