Compound Detail
CHEMBL1091654
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O=C(O)c1cc(Cl)cc(-n2c(=O)c3ccc(NC4CCN(Cc5ccccc5)CC4)c4c3n(c2=O)CCC4)c1
Basic Information
| ChEMBL ID | CHEMBL1091654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMTBAPUNCNIACD-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.0
MW (Da)
4.53
ALogP
7
HBA
2
HBD
96.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.39
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.39 | 5.045 | 4100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 160.0 | nM | 6.8 | Inhibition of HCV genotype 1b NS5B polymerase deltaC21 mutant | 20363140 |
| Unchecked | IC50 | = | 720.0 | nM | 6.14 | Inhibition of HCV genotype 2b NS5B polymerase deltaC21 mutant | 20363140 |
| Hepatitis C virus | EC50 | = | 4100.0 | nM | 5.39 | Antiviral activity against HCV infected in human HBI10A cells | 20363140 |
| Hepatitis C virus | EC50 | = | 20000.0 | nM | 4.7 | 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