Compound Detail
CHEMBL93536
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COC(=O)CC1(C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL93536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGLFLSSGZSOWDK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1179684 |
| Active Moiety | CHEMBL1179684 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
524.5
MW (Da)
4.72
ALogP
6
HBA
3
HBD
126.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 6.24 | 6.24 | 570.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 240.0 | nM | 6.62 | Binding affinity to purified human coagulation factor Xa (FXa) | 10425086 |
| Serine protease 1 | Ki | = | 570.0 | nM | 6.24 | The binding affinity was measured towards human purified trypsin | 10425086 |
| Prothrombin | Ki | = | 1200.0 | nM | 5.92 | 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