Compound Detail
CHEMBL4542363
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CCO[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
Basic Information
| ChEMBL ID | CHEMBL4542363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTWJMIVKVBIOJL-OZAMDKPCSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
835.0
MW (Da)
6.77
ALogP
10
HBA
4
HBD
193.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 10.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.82 | 10.2633 | 0.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.015 | nM | 10.82 | Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.018 | nM | 10.74 | Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.02 | nM | 10.7 | Inhibition of NS5A in HCV genotype 4a ED43 infected in human HuH7 transient chim... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.048 | nM | 10.32 | Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chime... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.265 | nM | 9.58 | Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cel... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.378 | nM | 9.42 | 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 |
Data from ChEMBL 36 via Core Engine