Compound Detail

CHEMBL4300492

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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NS(=O)(=O)c1ccc(C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4300492
Phase	Preclinical
Structure Type	MOL
InChI Key	LUXWAWZBBXVBSX-IHWGESPNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.5

MW (Da)

-1.77

ALogP

HBA

HBD

182.5

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.75	6.75	178.0	4
Hemagglutinin-neuraminidase CHEMBL1764934	IC50	4.62	4.62	24000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	178.0	nM	6.75	Inhibition of Newcastle disease virus neuraminidase using 4-MUNeu5Ac as substrat...	32616179
Unchecked	IC50	=	180.0	nM	6.75	Inhibition of Newcastle disease virus LaSota Clone 30 Hemagglutinin-Neuraminidas...	37849540
Unchecked	IC50	=	180.0	nM	6.75	Inhibition of Newcastle disease virus LaSota 40/14Hemagglutinin-Neuraminidase us...	37849540
Unchecked	IC50	=	180.0	nM	6.75	Inhibition of Newcastle disease virus APMV-1/chicken/Egypt/13VIR-5009-2/2013 Hem...	37849540
Hemagglutinin-neuraminidase	IC50	=	24000.0	nM	4.62	Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidas...	37849540

PubMed	DOI	Target Context	# Activities
37849540	10.1021/acsmedchemlett.3c00291	Unchecked	3
32616179	10.1016/j.bmc.2020.115563	Unchecked	1
37849540	10.1021/acsmedchemlett.3c00291	Hemagglutinin-neuraminidase	1

Data from ChEMBL 36 via Core Engine