Compound Detail
CHEMBL2031677
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Basic Information
| ChEMBL ID | CHEMBL2031677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XROGSIFMSJECNU-HGIWHZBTSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
281.3
MW (Da)
-1.75
ALogP
9
HBA
4
HBD
139.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.89
IC50 2 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.89 | 5.89 | 1280.0 | 3 |
| Hepatitis C virus CHEMBL379 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 550.0 | nM | 6.26 | Inhibition of N-terminal His6-tagged Hepatitis C virus genotype 1b isolate Con1 ... | 24944743 |
| Hepatitis C virus | EC50 | = | 1280.0 | nM | 5.89 | Antiviral activity against HCV genotype 1b infected in human HuH7 cells assessed... | 22578461 |
| Hepatitis C virus | EC50 | = | 1300.0 | nM | 5.89 | Antiviral activity against Hepatitis C virus genotype 1b infected in human HuH7 ... | 24944743 |
| Hepatitis C virus | EC50 | = | 1300.0 | nM | 5.89 | Antiviral activity against Hepatitis C virus genotype 1b in human HuH7 cells ass... | 25288185 |
| Hepatitis C virus | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of HCV genotype 1b NS5B after 90 mins | 22578461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22578461 | 10.1016/j.bmcl.2012.04.065 | Hepatitis C virus | 2 |
| 22578461 | 10.1016/j.bmcl.2012.04.065 | Huh-7 | 1 |
| 22578461 | 10.1016/j.bmcl.2012.04.065 | ADMET | 1 |
| 24944743 | 10.1021/ml500077j | Hepatitis C virus | 1 |
| 24944743 | 10.1021/ml500077j | ADMET | 1 |
| 24944743 | 10.1021/ml500077j | Unchecked | 1 |
| 25288185 | 10.1016/j.bmcl.2014.09.030 | Hepatitis C virus | 1 |
| 25288185 | 10.1016/j.bmcl.2014.09.030 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine