Compound Detail
CHEMBL4457264
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COC(=O)N[C@@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4457264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDWOQNGNTRCYGE-PWFYYZSVSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
891.0
MW (Da)
8.22
ALogP
10
HBA
4
HBD
193.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
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 | 10.022 | 0.0 | 5 |
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 4a ED43 infected in human HuH7 transient chim... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.02 | nM | 10.7 | Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.094 | nM | 10.03 | Inhibition of NS5A L31M mutant in patient derived HCV genotype 2a MD2b-1 infecte... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.15 | nM | 9.82 | Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 1.835 | nM | 8.74 | 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