Compound Detail
CHEMBL4070221
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CCCCCCOC(=O)OC([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)S(=O)(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4070221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVCRAQKIUQRGGO-GQYMASCVSA-M |
| Parent Compound | CHEMBL4116578 |
| Active Moiety | CHEMBL4116578 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
688.2
MW (Da)
4.86
ALogP
9
HBA
4
HBD
186.4
PSA (Ų)
0.10
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.6
IC50 1 meas. best 6.1
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norovirus | EC50 | = | 25.0 | nM | 7.6 | Antiviral activity against Norovirus infected in human HG23 cells assessed as in... | 28671827 |
| Unchecked | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Norovirus 3CL protease using Edans-DFHLQ/GP-Dabcyl as substrate af... | 28671827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28671827 | 10.1021/acs.jmedchem.7b00497 | Norovirus | 1 |
| 28671827 | 10.1021/acs.jmedchem.7b00497 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine