Compound Detail

CHEMBL3342331

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CCC(CC)O[C@@H]1C=C(C(=O)NO)C[C@H](N)[C@H]1NC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3342331
Phase	Preclinical
Structure Type	MOL
InChI Key	KJHUVPWNXPXUMQ-YNEHKIRRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

299.4

MW (Da)

0.23

ALogP

HBA

HBD

113.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.96

EC50 1 meas. best 6.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuraminidase CHEMBL6135	IC50	6.96	6.96	110.0	1
Neuraminidase CHEMBL3559643	IC50	6.92	6.6967	120.0	3
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.45	6.45	359.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuraminidase	IC50	=	110.0	nM	6.96	Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2	25255388
Neuraminidase	IC50	=	120.0	nM	6.92	Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase	25255388
Neuraminidase	IC50	=	180.0	nM	6.75	Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase	25255388
NON-PROTEIN TARGET	EC50	=	359.0	nM	6.45	Antiviral activity against Influenza A virus A/WSN/1933(H1N1) infected in MDCK c...	25456388
Neuraminidase	IC50	=	384.0	nM	6.42	Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methyl...	25456388

PubMed	DOI	Target Context	# Activities
25255388	10.1021/jm500892k	Neuraminidase	5
25456388	10.1016/j.bmc.2014.10.005	Neuraminidase	2
25456388	10.1016/j.bmc.2014.10.005	NON-PROTEIN TARGET	2

Data from ChEMBL 36 via Core Engine