Compound Detail
CHEMBL561162
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O=C1c2cccc3c(NC4CCN(Cc5ccccc5)CC4)ccc(c23)C(=O)N1c1cccc(Br)c1
Basic Information
| ChEMBL ID | CHEMBL561162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGQNAINAEOIJHF-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
6.48
ALogP
4
HBA
1
HBD
52.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.77
IC50 2 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.37 | 7.37 | 43.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.77 | 5.6967 | 1700.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 43.0 | nM | 7.37 | Inhibition of HCV2b.2 NS5B Cdelta21 RNA dependent RNA polymerase | 19877603 |
| Unchecked | IC50 | = | 43.0 | nM | 7.37 | Inhibition of HCV genotype 2b NS5B polymerase deltaC21 mutant | 20363140 |
| Hepatitis C virus | EC50 | = | 1700.0 | nM | 5.77 | Antiviral activity against Hepatitis C virus H2B2 | 20363140 |
| Hepatitis C virus | EC50 | = | 2200.0 | nM | 5.66 | Antiviral activity against HCV1b Con1 infected in human Huh7 clone HBI10A cells ... | 19877603 |
| Hepatitis C virus | EC50 | = | 2200.0 | nM | 5.66 | Antiviral activity against HCV infected in human HBI10A cells | 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