Compound Detail
CHEMBL4448604
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COC(=O)N[C@@H](CO)C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@H](CO)NC(=O)OC)[nH]5)cc3-4)[nH]2)C[C@@H]2CCC[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4448604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNVXCORQLOAPPM-WEBFXFNWSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
792.9
MW (Da)
4.43
ALogP
10
HBA
6
HBD
215.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.26 | 9.155 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.055 | nM | 10.26 | Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as ... | 32202782 |
| Nonstructural protein 5A | EC50 | = | 8.912 | nM | 8.05 | 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