Compound Detail

CHEMBL4098228

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CC(=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	CHEMBL4098228
Phase	Preclinical
Structure Type	MOL
InChI Key	WIIKBMBOAVOAED-FIGVUBRSSA-M
Parent Compound	CHEMBL4116448
Active Moiety	CHEMBL4116448

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

527.6

MW (Da)

1.12

ALogP

HBA

HBD

177.2

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 6.22

IC50 1 meas. best 4.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Norovirus CHEMBL4296584	EC50	6.22	6.22	600.0	1
Unchecked CHEMBL612545	IC50	4.98	4.98	10500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Norovirus	EC50	=	600.0	nM	6.22	Antiviral activity against Norovirus infected in human HG23 cells assessed as in...	28671827
Unchecked	IC50	=	10500.0	nM	4.98	Inhibition of Norovirus 3CL protease using Edans-DFHLQ/GP-Dabcyl as substrate af...	28671827

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