Compound Detail
CHEMBL4450175
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CC[C@@H]1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3c21
Basic Information
| ChEMBL ID | CHEMBL4450175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOFWPMVWFVUFGQ-SUEHMJIZSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
845.0
MW (Da)
8.36
ALogP
9
HBA
4
HBD
183.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 8.77 | 8.16 | 1.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 1.7 | nM | 8.77 | Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication | 30711390 |
| Nonstructural protein 5A | EC50 | = | 13.0 | nM | 7.89 | Inhibition of NS5A in HCV genotype 2b assessed as decrease in viral replication | 30711390 |
| Nonstructural protein 5A | EC50 | = | 15.0 | nM | 7.82 | Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral ... | 30711390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30711390 | 10.1016/j.bmcl.2019.01.031 | Nonstructural protein 5A | 5 |
Data from ChEMBL 36 via Core Engine