Compound Detail
CHEMBL549821
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Basic Information
| ChEMBL ID | CHEMBL549821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDJYDVDVMBIDTE-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
366.8
MW (Da)
3.70
ALogP
4
HBA
2
HBD
69.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.41
EC50 2 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.7 | 6.69 | 200.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.08 | 4.77 | 8400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 39.0 | nM | 7.41 | Inhibition of HCV genotype 1b NS5B polymerase deltaC21 mutant | 20363140 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of HCV1b BK NS5B Cdelta21 RNA dependent RNA polymerase | 19877603 |
| Unchecked | IC50 | = | 210.0 | nM | 6.68 | Inhibition of HCV genotype 2b NS5B polymerase deltaC21 mutant | 20363140 |
| Hepatitis C virus | EC50 | = | 8400.0 | nM | 5.08 | Antiviral activity against HCV infected in human HBI10A cells | 20363140 |
| Hepatitis C virus | EC50 | = | 35000.0 | nM | 4.46 | Antiviral activity against Hepatitis C virus H2B2 | 20363140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20363140 | 10.1016/j.bmc.2010.03.024 | Hepatitis C virus | 3 |
| 19877603 | 10.1021/jm900517t | Unchecked | 2 |
| 20363140 | 10.1016/j.bmc.2010.03.024 | Unchecked | 2 |
| 19877603 | 10.1021/jm900517t | ADMET | 1 |
| 19877603 | 10.1021/jm900517t | Hepatitis C virus | 1 |
| 20363140 | 10.1016/j.bmc.2010.03.024 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine