Compound Detail
CHEMBL540191
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COc1ccc2c(O[C@@H]3C[C@@H](C(=O)Nc4cccc(Br)c4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL540191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJUXWADHWWKNBU-QMOBXOPCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
731.7
MW (Da)
7.60
ALogP
7
HBA
2
HBD
119.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1400.0 | nM | 5.85 | Inhibition of HCV NS3 protease by FRET assay | 18194867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18194867 | 10.1016/j.bmc.2007.12.041 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine