Compound Detail
CHEMBL1092980
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O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc2c(=O)n(-c3cccc(Cl)c3)c(=O)[nH]c12
Basic Information
| ChEMBL ID | CHEMBL1092980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCCNZLFPVFTRRK-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.0
MW (Da)
3.73
ALogP
5
HBA
2
HBD
87.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.4
IC50 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.4 | 5.29 | 4000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 76.0 | nM | 7.12 | Inhibition of HCV genotype 1b NS5B polymerase deltaC21 mutant | 20363140 |
| Unchecked | IC50 | = | 730.0 | nM | 6.14 | Inhibition of HCV genotype 2b NS5B polymerase deltaC21 mutant | 20363140 |
| Hepatitis C virus | EC50 | = | 4000.0 | nM | 5.4 | Antiviral activity against HCV infected in human HBI10A cells | 20363140 |
| Hepatitis C virus | EC50 | = | 6600.0 | nM | 5.18 | 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