Compound Detail

CHEMBL4088757

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CC(C)C(=O)OC([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)S(=O)(=O)[O-].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4088757
Phase	Preclinical
Structure Type	MOL
InChI Key	WYWGNRSPQAVAKH-PYQRGXIDSA-M
Parent Compound	CHEMBL4116091
Active Moiety	CHEMBL4116091

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

630.2

MW (Da)

3.33

ALogP

HBA

HBD

177.2

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 7.52

IC50 1 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Norovirus CHEMBL4296584	EC50	7.52	7.52	30.0	1
Unchecked CHEMBL612545	IC50	6.52	6.52	300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Norovirus	EC50	=	30.0	nM	7.52	Antiviral activity against Norovirus infected in human HG23 cells assessed as in...	28671827
Unchecked	IC50	=	300.0	nM	6.52	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