Compound Detail
CHEMBL2431458
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COc1c(NC(=O)[C@H]2CC[C@H](NS(C)(=O)=O)CC2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL2431458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEHRTRZQNODLIE-JCNLHEQBSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
3.39
ALogP
5
HBA
3
HBD
117.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.56
IC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.56 | 6.185 | 278.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 23.0 | nM | 7.64 | Inhibition of N-terminal 6-his tagged HCV isolate Con1 NS5B5 polymerase containi... | 24069953 |
| Hepatitis C virus | EC50 | = | 278.0 | nM | 6.56 | Antiviral activity against Hepatitis C virus isolate Con1 infected in human 2209... | 24069953 |
| Hepatitis C virus | EC50 | = | 1560.0 | nM | 5.81 | Antiviral activity against Hepatitis C virus isolate H77 infected in human 2209-... | 24069953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24069953 | 10.1021/jm401266k | Hepatitis C virus | 3 |
Data from ChEMBL 36 via Core Engine