Compound Detail
CHEMBL345492
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CCOC(=O)N1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C\c2ccc(C(=N)N)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL345492 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWZIVIWYTGUGQA-YZLQMOBTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
2.76
ALogP
5
HBA
4
HBD
146.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 2.5 | nM | 8.6 | In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme sys... | 10639283 |
| Serine protease 1 | Ki | = | 20.0 | nM | 7.7 | In vitro inhibition of bovine trypsin(Trp). | 10639283 |
| Prothrombin | Ki | = | 380.0 | nM | 6.42 | In vitro inhibition of human thrombin(FIIa). | 10639283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10639283 | 10.1021/jm990456v | Coagulation factor X | 1 |
| 10639283 | 10.1021/jm990456v | Prothrombin | 1 |
| 10639283 | 10.1021/jm990456v | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine