Compound Detail
CHEMBL3121843
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)s3)cc2[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3121843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBIYZQWLKKEVDB-ANFUHZJESA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
768.9
MW (Da)
6.92
ALogP
9
HBA
4
HBD
174.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 11.0 | 9.95 | 0.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.01 | nM | 11.0 | Antiviral activity against HCV genotype 1b Con1 infected in human HuH7 cells ass... | 24320933 |
| Hepatitis C virus | EC50 | = | 0.01 | nM | 11.0 | Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-5... | 25577041 |
| Hepatitis C virus | EC50 | = | 0.94 | nM | 9.03 | Antiviral activity against Hepatitis C virus genotype 1a infected in W11.8 cells... | 25577041 |
| Hepatitis C virus | EC50 | = | 1.7 | nM | 8.77 | Antiviral activity against HCV genotype 1a H77 infected in human HuH7 cells asse... | 24320933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24320933 | 10.1021/jm401499g | Hepatitis C virus | 2 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | Hepatitis C virus | 2 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine