Compound Detail
CHEMBL4462540
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COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4462540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJFQKOHQJZIBME-CVSAGBRJSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
793.9
MW (Da)
6.38
ALogP
9
HBA
5
HBD
195.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.66 | 9.82 | 0.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.022 | nM | 10.66 | Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luc... | 27506559 |
| Nonstructural protein 5A | EC50 | = | 0.1 | nM | 10.0 | Inhibition of HCV genotype 1a replicons NS5A infected in human Huh7 cells by luc... | 27506559 |
| Nonstructural protein 5A | EC50 | = | 1.6 | nM | 8.8 | Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luc... | 27506559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27506559 | 10.1016/j.bmcl.2016.07.066 | Nonstructural protein 5A | 3 |
Data from ChEMBL 36 via Core Engine