Compound Detail
CHEMBL91796
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COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL91796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASFIDAXZNWAGIQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1179651 |
| Active Moiety | CHEMBL1179651 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
3.70
ALogP
6
HBA
3
HBD
126.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 220.0 | nM | 6.66 | Binding affinity to purified human coagulation factor Xa (FXa) | 10425086 |
| Serine protease 1 | Ki | = | 470.0 | nM | 6.33 | The binding affinity was measured towards human purified trypsin | 10425086 |
| Prothrombin | Ki | = | 3500.0 | nM | 5.46 | The binding affinity towards thrombin obtained from human purified enzymes. | 10425086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425086 | 10.1021/jm980405i | Coagulation factor X | 1 |
| 10425086 | 10.1021/jm980405i | Prothrombin | 1 |
| 10425086 | 10.1021/jm980405i | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine