Compound Detail

CHEMBL5422017

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)cc2)[C@H]1NC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5422017
Phase	Preclinical
Structure Type	MOL
InChI Key	XVLBHZPQDZUIEM-ISJGIBHGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.6

MW (Da)

4.21

ALogP

HBA

HBD

87.7

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 6.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.42	6.345	380.0	2
Neuraminidase CHEMBL2051	IC50	6.06	6.06	870.0	1
Neuraminidase CHEMBL6015	IC50	5.68	5.68	2080.0	1
Neuraminidase CHEMBL1667685	IC50	5.39	4.94	4050.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	380.0	nM	6.42	Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ...	36931117
Unchecked	IC50	=	540.0	nM	6.27	Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u...	36931117
Neuraminidase	IC50	=	870.0	nM	6.06	Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2...	36931117
Neuraminidase	IC50	=	2080.0	nM	5.68	Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-m...	36931117
Neuraminidase	IC50	=	4050.0	nM	5.39	Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant...	36931117
Neuraminidase	IC50	=	32560.0	nM	4.49	Inhibition of Influenza A virus A/California/04/2009 (H5N1) neuraminidase H274Y ...	36931117

PubMed	DOI	Target Context	# Activities
36931117	10.1016/j.ejmech.2023.115275	Neuraminidase	4
36931117	10.1016/j.ejmech.2023.115275	Unchecked	2

Data from ChEMBL 36 via Core Engine