Compound Detail
CHEMBL3427143
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(O)S(=O)(=O)[O-])OCc1cccc(Cl)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL3427143 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBZITZQGIUHVSG-GAPUZUELSA-M |
| Parent Compound | CHEMBL3559307 |
| Active Moiety | CHEMBL3559307 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
560.1
MW (Da)
2.12
ALogP
7
HBA
5
HBD
171.1
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.7
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Norovirus CHEMBL4296584 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against Norovirus infected in human HG23 cells | 25761614 |
| Norovirus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against Norovirus infected in human HG23 cells assessed as in... | 28671827 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Norovirus recombinant 3CL protease using Edans-EPDFHLQGPEDLAK-Dabc... | 25761614 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | 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 | 4 |
| 28671827 | 10.1021/acs.jmedchem.7b00497 | Liver | 2 |
| 28671827 | 10.1021/acs.jmedchem.7b00497 | Unchecked | 2 |
| 25761614 | 10.1021/jm5019934 | Unchecked | 1 |
| 25761614 | 10.1021/jm5019934 | NON-PROTEIN TARGET | 1 |
| 28671827 | 10.1021/acs.jmedchem.7b00497 | HeLa | 1 |
| 28671827 | 10.1021/acs.jmedchem.7b00497 | Norovirus | 1 |
Data from ChEMBL 36 via Core Engine