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Compound Detail

CHEMBL4068460

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CCCCCC(=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 CHEMBL4068460
Phase Preclinical
Structure Type MOL
InChI Key LLFRIYQRGIGTCQ-AZWYUVBXSA-M
Parent Compound CHEMBL4117858
Active Moiety CHEMBL4117858
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

583.7
MW (Da)
2.68
ALogP
8
HBA
4
HBD
177.2
PSA (Ų)
0.13
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H40N3NaO9S
MW 605.69
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 0.28

Activity Summary

EC50 1 meas. best 6.52
IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norovirus
CHEMBL4296584
 EC50 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norovirus EC50 = 300.0 nM 6.52 Antiviral activity against Norovirus infected in human HG23 cells assessed as in... 28671827
Unchecked IC50 = 2800.0 nM 5.55 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