Compound Detail
CHEMBL3127109
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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(F)cc2)cc1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3127109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIHUPHRHDFMZJP-WFZBJKDXSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
884.1
MW (Da)
7.31
ALogP
9
HBA
4
HBD
178.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.49 | 8.8125 | 0.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.032 | nM | 10.49 | Antiviral activity against HCV1b Con1 infected in human HuH7 cells assessed as i... | 24400777 |
| Hepatitis C virus | EC50 | = | 0.278 | nM | 9.56 | Antiviral activity against HCV1b Con1 infected in human HuH7 cells assessed as i... | 24400777 |
| Hepatitis C virus | EC50 | = | 6.22 | nM | 8.21 | Antiviral activity against HCV1a H77 infected in human HuH7 cells assessed as in... | 24400777 |
| Hepatitis C virus | EC50 | = | 103.0 | nM | 6.99 | 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