Compound Detail
CHEMBL2031681
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2031681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBKORJKMMVZAOZ-VPCXQMTMSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
258.2
MW (Da)
-2.46
ALogP
7
HBA
4
HBD
124.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.88
IC50 2 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 4.88 | 4.76 | 13100.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 1320.0 | nM | 5.88 | Inhibition of HCV genotype 1b NS5B after 90 mins | 22578461 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase assessed as redu... | 25650256 |
| Hepatitis C virus | EC50 | = | 13100.0 | nM | 4.88 | Antiviral activity against HCV genotype 1b infected in human HuH7 cells by repli... | 25650256 |
| Hepatitis C virus | EC50 | = | 15200.0 | nM | 4.82 | Antiviral activity against HCV genotype 1b infected in human HuH7 cells assessed... | 22578461 |
| Hepatitis C virus | EC50 | = | 15200.0 | nM | 4.82 | Antiviral activity against HCV genotype 1a infected in human HuH7 cells by repli... | 25650256 |
| Hepatitis C virus | EC50 | = | 30000.0 | nM | 4.52 | Antiviral activity against HCV genotype 1b Con1 expressing NS3 protease infected... | 28835346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22578461 | 10.1016/j.bmcl.2012.04.065 | Hepatitis C virus | 2 |
| 25650256 | 10.1016/j.bmcl.2015.01.021 | Hepatitis C virus | 2 |
| 22578461 | 10.1016/j.bmcl.2012.04.065 | Huh-7 | 1 |
| 25650256 | 10.1016/j.bmcl.2015.01.021 | Unchecked | 1 |
| 28835346 | 10.1016/j.bmcl.2017.08.029 | Hepatitis C virus | 1 |
| 28835346 | 10.1016/j.bmcl.2017.08.029 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine