Compound Detail
CHEMBL3680941
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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCOC(=O)N4C3)nc(Cl)cc2c1
Basic Information
| ChEMBL ID | CHEMBL3680941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMRSRQTYTCFVAX-LTYXBVNVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
633.1
MW (Da)
3.08
ALogP
9
HBA
2
HBD
153.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 7.37 | 7.37 | 43.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 43.0 | nM | 7.37 | Enzymatic assay: The aim of this in vitro assay was to measure the inhibition of... | - |
Data from ChEMBL 36 via Core Engine