Compound Detail
CHEMBL4442040
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COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL4442040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXLOAUBNHDVXJR-DVRRRLPWSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
829.9
MW (Da)
6.12
ALogP
11
HBA
4
HBD
206.0
PSA (Ų)
0.13
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 10.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.42 | 9.288 | 0.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.038 | nM | 10.42 | Inhibition of NS5A in HCV genotype 2a JFH1 (L31) infected in human HuH7 replicon... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.58 | nM | 9.24 | Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 0.75 | nM | 9.12 | Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 1.21 | nM | 8.92 | Inhibition of NS5A L31M mutant in patient derived HCV genotype 2a MD2b-1 infecte... | 31230974 |
| Nonstructural protein 5A | EC50 | = | 1.8 | 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 | 5 |
| 31230974 | 10.1016/j.bmcl.2019.04.027 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine