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Compound Detail

CHEMBL4097398

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CCCCCC(=O)OC([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)S(=O)(=O)[O-].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097398
Phase Preclinical
Structure Type MOL
InChI Key XWTWBTPMIFVXKG-AMMYCHDXSA-M
Parent Compound CHEMBL4116749
Active Moiety CHEMBL4116749
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

623.8
MW (Da)
3.60
ALogP
8
HBA
4
HBD
177.2
PSA (Ų)
0.12
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 C30H44N3NaO9S
MW 645.75
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 0.25

Activity Summary

EC50 1 meas. best 7.22
IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norovirus
CHEMBL4296584
 EC50 7.22 7.22 60.0 1
Unchecked
CHEMBL612545
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norovirus EC50 = 60.0 nM 7.22 Antiviral activity against Norovirus infected in human HG23 cells assessed as in... 28671827
Unchecked IC50 = 600.0 nM 6.22 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