Compound Detail
CHEMBL4582225
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC1(CC)c2ccc(-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 | CHEMBL4582225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXDDGQISBMUTBZ-YSSMVSIISA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
873.1
MW (Da)
8.92
ALogP
9
HBA
4
HBD
183.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 9.24 | 8.7033 | 0.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.58 | nM | 9.24 | Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication | 30711390 |
| Nonstructural protein 5A | EC50 | = | 3.3 | nM | 8.48 | Inhibition of NS5A in HCV genotype 2b assessed as decrease in viral replication | 30711390 |
| Nonstructural protein 5A | EC50 | = | 4.1 | nM | 8.39 | 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