Compound Detail
CHEMBL3127331
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)N2c2ccc(S(C)(=O)=O)cc2)cc1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3127331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSZRPPKLMMXMHA-ROPWSFLRSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
944.2
MW (Da)
6.57
ALogP
11
HBA
4
HBD
212.9
PSA (Ų)
0.15
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 9.65 | 8.715 | 0.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.226 | nM | 9.65 | Antiviral activity against HCV1b Con1 infected in human HuH7 cells assessed as i... | 24400777 |
| Hepatitis C virus | EC50 | = | 0.659 | nM | 9.18 | Antiviral activity against HCV1a H77 infected in human HuH7 cells assessed as in... | 24400777 |
| Hepatitis C virus | EC50 | = | 3.42 | nM | 8.47 | Antiviral activity against HCV1b Con1 infected in human HuH7 cells assessed as i... | 24400777 |
| Hepatitis C virus | EC50 | = | 27.6 | nM | 7.56 | Antiviral activity against HCV1a H77 infected in human HuH7 cells assessed as in... | 24400777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24400777 | 10.1021/jm401398x | Hepatitis C virus | 6 |
Data from ChEMBL 36 via Core Engine