Compound Detail
CHEMBL4444885
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc([C@@H]5C[C@@H]6CCCC[C@@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2-3)[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4444885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNEIYIUSBNKFDK-LNIIRVOPSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
791.0
MW (Da)
7.37
ALogP
8
HBA
4
HBD
174.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 7.92 | 7.92 | 12.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 12.16 | nM | 7.92 | Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed... | 32202782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32202782 | 10.1021/acs.jmedchem.9b02176 | Nonstructural protein 5A | 3 |
Data from ChEMBL 36 via Core Engine