Compound Detail
CHEMBL4105106
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
O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(OC(=O)C1CCCCC1)S(=O)(=O)[O-])OCc1cccc(Cl)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4105106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZNJYTCOJLEUPM-QCZFJXMQSA-M |
| Parent Compound | CHEMBL4117031 |
| Active Moiety | CHEMBL4117031 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
670.2
MW (Da)
4.25
ALogP
8
HBA
4
HBD
177.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.7
IC50 1 meas. best 6.4
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norovirus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against Norovirus infected in human HG23 cells assessed as in... | 28671827 |
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | 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