Compound Detail
CHEMBL4543823
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CC[C@@H]1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCOCC4)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3c21
Basic Information
| ChEMBL ID | CHEMBL4543823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBZCGBZJAJJSFF-UDGSPASGSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
915.1
MW (Da)
8.37
ALogP
11
HBA
4
HBD
185.3
PSA (Ų)
0.09
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 11.0 | 10.064 | 0.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.01 | nM | 11.0 | Inhibition of NS5A in HCV genotype 1a assessed as decrease in viral replication | 30711390 |
| Nonstructural protein 5A | EC50 | = | 0.01 | nM | 11.0 | Inhibition of NS5A in HCV genotype 4a assessed as decrease in viral replication | 30711390 |
| Nonstructural protein 5A | EC50 | = | 0.2 | nM | 9.7 | Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication | 30711390 |
| Nonstructural protein 5A | EC50 | = | 0.3 | nM | 9.52 | Inhibition of NS5A in HCV genotype 2b assessed as decrease in viral replication | 30711390 |
| Nonstructural protein 5A | EC50 | = | 0.8 | nM | 9.1 | 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 | 7 |
Data from ChEMBL 36 via Core Engine