Compound Detail
CHEMBL259152
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COc1ccc2c(O[C@@H]3C[C@@H](C(=O)Nc4cc(C(F)(F)F)ccc4C(=O)NS(=O)(=O)c4ccccc4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL259152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQPIWIREHKTZBN-CIBRAPPLSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
904.0
MW (Da)
7.97
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.28
Ki 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.46 | 6.46 | 350.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 350.0 | nM | 6.46 | Inhibition of HCV NS3 protease by FRET assay | 18194867 |
| Hepatitis C virus | EC50 | = | 5200.0 | nM | 5.28 | Antiviral activity against Hepatitis C virus infected human hepatoma cells by re... | 18194867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18194867 | 10.1016/j.bmc.2007.12.041 | Unchecked | 1 |
| 18194867 | 10.1016/j.bmc.2007.12.041 | ADMET | 1 |
| 18194867 | 10.1016/j.bmc.2007.12.041 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine