Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4059802

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
CCCC(=O)OC([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)S(=O)(=O)[O-].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059802
Phase Preclinical
Structure Type MOL
InChI Key UUYKXOSQCMVEMC-IMYFVKEDSA-M
Parent Compound CHEMBL4116916
Active Moiety CHEMBL4116916
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

555.6
MW (Da)
1.90
ALogP
8
HBA
4
HBD
177.2
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36N3NaO9S
MW 577.63
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 0.27

Activity Summary

EC50 1 meas. best 5.89
IC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norovirus
CHEMBL4296584
 EC50 5.89 5.89 1300.0 1
Unchecked
CHEMBL612545
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norovirus EC50 = 1300.0 nM 5.89 Antiviral activity against Norovirus infected in human HG23 cells assessed as in... 28671827
Unchecked IC50 = 3700.0 nM 5.43 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