Compound Detail

CHEMBL5421602

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(F)c(C3=CCCC3)cc2F)[C@H]1NC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5421602
Phase	Preclinical
Structure Type	MOL
InChI Key	JVXBFFCKQLVHFR-ISJGIBHGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

476.6

MW (Da)

4.48

ALogP

HBA

HBD

87.7

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.0	6.705	100.0	2
Neuraminidase CHEMBL2051	IC50	6.48	6.48	330.0	1
Neuraminidase CHEMBL6015	IC50	5.79	5.79	1630.0	1
Neuraminidase CHEMBL1667685	IC50	5.18	5.18	6600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	100.0	nM	7.0	Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ...	36931117
Neuraminidase	IC50	=	330.0	nM	6.48	Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2...	36931117
Unchecked	IC50	=	390.0	nM	6.41	Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u...	36931117
Neuraminidase	IC50	=	1630.0	nM	5.79	Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-m...	36931117
Neuraminidase	IC50	=	6600.0	nM	5.18	Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant...	36931117

PubMed	DOI	Target Context	# Activities
36931117	10.1016/j.ejmech.2023.115275	Neuraminidase	3
36931117	10.1016/j.ejmech.2023.115275	Unchecked	2

Data from ChEMBL 36 via Core Engine