Compound Detail
CHEMBL318112
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CCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL318112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYCLCQKXZDTEIE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1183796 |
| Active Moiety | CHEMBL1183796 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
2.22
ALogP
8
HBA
4
HBD
182.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 2.8 | nM | 8.55 | Binding affinity towards human purified Coagulation factor Xa (FXa) | 10425087 |
| Serine protease 1 | Ki | = | 40.0 | nM | 7.4 | Binding affinity towards trypsin obtained from human purified enzymes | 10425087 |
| Prothrombin | Ki | = | 8400.0 | nM | 5.08 | Binding affinity towards thrombin obtained from human purified enzymes | 10425087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425087 | 10.1021/jm980406a | Coagulation factor X | 1 |
| 10425087 | 10.1021/jm980406a | Prothrombin | 1 |
| 10425087 | 10.1021/jm980406a | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine