Compound Detail
CHEMBL3914296
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)CCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)CC3)[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3914296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIZRANNEFVGTPV-JOJDORDVSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
791.0
MW (Da)
6.42
ALogP
8
HBA
4
HBD
174.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.68 | 9.5625 | 0.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.021 | nM | 10.68 | Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.131 | nM | 9.88 | Inhibition of NS5A in HCV genotype 2a JFH1 (L31) infected in human HuH7 replicon... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.156 | nM | 9.81 | Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 13.3 | nM | 7.88 | Inhibition of NS5A L31M mutant in HCV genotype 2a JFH1 infected in human HuH7 re... | 31230974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27634194 | 10.1016/j.bmcl.2016.07.057 | Unchecked | 4 |
| 31230974 | 10.1016/j.bmcl.2019.04.027 | Nonstructural protein 5A | 4 |
| 27634194 | 10.1016/j.bmcl.2016.07.057 | Nonstructural protein 5A | 2 |
Data from ChEMBL 36 via Core Engine