Compound Detail
CHEMBL46331
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Cc1nc(N)ccc1CNC(=O)Cn1c(C(F)(F)F)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL46331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGKPBVRUWGDXTB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
2.41
ALogP
7
HBA
3
HBD
136.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 12.0 | nM | 7.92 | Compound was evaluated to inhibit the thrombin enzyme | 9873422 |
| Serine protease 1 | Ki | = | 2500.0 | nM | 5.6 | Compound was evaluated to inhibit the trypsin enzyme | 9873422 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873422 | 10.1016/s0960-894x(98)00297-2 | Prothrombin | 1 |
| 9873422 | 10.1016/s0960-894x(98)00297-2 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine