Compound Detail
CHEMBL4536960
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)cc2-3)[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4536960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZWAQZATDGYOFV-IZVAWUQISA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
790.9
MW (Da)
6.75
ALogP
9
HBA
4
HBD
183.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 10.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.8 | 10.075 | 0.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.016 | nM | 10.8 | Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.017 | nM | 10.77 | Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.162 | nM | 9.79 | Inhibition of NS5A L31M mutant in patient derived HCV genotype 2a MD2b-1 infecte... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 1.16 | nM | 8.94 | Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH... | 31230974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31230974 | 10.1016/j.bmcl.2019.04.027 | Nonstructural protein 5A | 7 |
| 31230974 | 10.1016/j.bmcl.2019.04.027 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine