Compound Detail
CHEMBL399822
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CNc1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)C2=O
Basic Information
| ChEMBL ID | CHEMBL399822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFMAGVSIRHKWHW-RUZDIDTESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
4.36
ALogP
7
HBA
2
HBD
82.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.7 | nM | 8.77 | Binding affinity to human F10a | 17914785 |
| Prothrombin | Ki | = | 4800.0 | nM | 5.32 | Inhibition of human thrombin | 17914785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17914785 | 10.1021/jm070245n | Coagulation factor X | 1 |
| 17914785 | 10.1021/jm070245n | Prothrombin | 1 |
| 17914785 | 10.1021/jm070245n | Plasma | 1 |
| 17914785 | 10.1021/jm070245n | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine