Compound Detail
CHEMBL4128223
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CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4128223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOERVXPRKNFDRZ-SQBARDSVSA-M |
| Parent Compound | CHEMBL4299791 |
| Active Moiety | CHEMBL4299791 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
696.8
MW (Da)
2.82
ALogP
8
HBA
6
HBD
200.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.18
EC50 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Norovirus CHEMBL4296584 | EC50 | 6.41 | 6.41 | 390.0 | 1 |
| Nonstructural polyprotein CHEMBL4295553 | IC50 | 6.18 | 6.18 | 654.0 | 1 |
| Protease CHEMBL4295547 | IC50 | 5.58 | 5.58 | 2630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norovirus | EC50 | = | 390.0 | nM | 6.41 | Antiviral activity against Norovirus prototypic GI.1 infected in human HG23 cell... | 29779977 |
| Nonstructural polyprotein | IC50 | = | 654.0 | nM | 6.18 | Inhibition of Norovirus prototypic GI.1 3CL protease using HiLyte Fluor 488-labe... | 29779977 |
| Protease | IC50 | = | 2630.0 | nM | 5.58 | Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-lab... | 29779977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29779977 | 10.1016/j.bmcl.2018.05.012 | Protease | 2 |
| 29779977 | 10.1016/j.bmcl.2018.05.012 | Nonstructural polyprotein | 2 |
| 29779977 | 10.1016/j.bmcl.2018.05.012 | Norovirus | 2 |
| 29779977 | 10.1016/j.bmcl.2018.05.012 | Huh-7 | 1 |
| 29779977 | 10.1016/j.bmcl.2018.05.012 | PBMC | 1 |
| 29779977 | 10.1016/j.bmcl.2018.05.012 | CCRF-CEM | 1 |
| 29779977 | 10.1016/j.bmcl.2018.05.012 | Vero | 1 |
Data from ChEMBL 36 via Core Engine