Compound Detail
CHEMBL332189
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CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(O[C@H]3CN[C@H](C(=O)O)C3)c2F)c1
Basic Information
| ChEMBL ID | CHEMBL332189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNQPTQBZRMCGSE-SJORKVTESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
568.5
MW (Da)
2.82
ALogP
10
HBA
5
HBD
175.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.48 | 9.48 | 0.3 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.33 | nM | 9.48 | Inhibitory potency was measured against human coagulation factor X | 9733480 |
| Prothrombin | Ki | = | 250.0 | nM | 6.6 | Inhibitory potency was measured against human thrombin | 9733480 |
| Serine protease 1 | Ki | = | 310.0 | nM | 6.51 | Inhibitory potency was measured against bovine trypsin. | 9733480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9733480 | 10.1021/jm980280h | Canis familiaris | 3 |
| 9733480 | 10.1021/jm980280h | Coagulation factor X | 1 |
| 9733480 | 10.1021/jm980280h | Prothrombin | 1 |
| 9733480 | 10.1021/jm980280h | Serine protease 1 | 1 |
| 9733480 | 10.1021/jm980280h | ADMET | 1 |
Data from ChEMBL 36 via Core Engine