Compound Detail
CHEMBL4104187
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CC(=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 | CHEMBL4104187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQWVQUSAVSBGQH-QIAODLAOSA-M |
| Parent Compound | CHEMBL4117122 |
| Active Moiety | CHEMBL4117122 |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
602.1
MW (Da)
2.69
ALogP
8
HBA
4
HBD
177.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.52
IC50 1 meas. best 7.1
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norovirus | EC50 | = | 30.0 | nM | 7.52 | Antiviral activity against Norovirus infected in human HG23 cells assessed as in... | 28671827 |
| Unchecked | IC50 | = | 80.0 | nM | 7.1 | 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 | Serum | 5 |
| 28671827 | 10.1021/acs.jmedchem.7b00497 | Unchecked | 3 |
| 28671827 | 10.1021/acs.jmedchem.7b00497 | Liver | 2 |
| 28671827 | 10.1021/acs.jmedchem.7b00497 | HeLa | 1 |
| 28671827 | 10.1021/acs.jmedchem.7b00497 | Norovirus | 1 |
Data from ChEMBL 36 via Core Engine