Compound Detail
CHEMBL1091279
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O=c1c2ccc(NC3CCN(Cc4ccccc4)CC3)c3c2n(c(=O)n1-c1cccc(Cl)c1)CCC3
Basic Information
| ChEMBL ID | CHEMBL1091279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMBWEMREZLUXHX-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.0
MW (Da)
4.83
ALogP
6
HBA
1
HBD
59.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.77
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.77 | 5.54 | 1700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 8.0 | nM | 8.1 | Inhibition of HCV genotype 1b NS5B polymerase deltaC21 mutant | 20363140 |
| Unchecked | IC50 | = | 140.0 | nM | 6.85 | Inhibition of HCV genotype 2b NS5B polymerase deltaC21 mutant | 20363140 |
| Hepatitis C virus | EC50 | = | 1700.0 | nM | 5.77 | Antiviral activity against HCV infected in human HBI10A cells | 20363140 |
| Hepatitis C virus | EC50 | = | 4900.0 | nM | 5.31 | 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 |
| 20363140 | 10.1016/j.bmc.2010.03.024 | Unchecked | 2 |
| 20363140 | 10.1016/j.bmc.2010.03.024 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine