Compound Detail

CHEMBL370047

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C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL370047
Phase	Preclinical
Structure Type	MOL
InChI Key	NDSRVEVPEHGDQY-FWIHLOJWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.4

MW (Da)

1.54

ALogP

HBA

HBD

78.4

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.7

EC50 1 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuraminidase CHEMBL2051	Ki	7.7	7.7	20.0	1
Neuraminidase CHEMBL3377	Ki	7.52	7.52	30.0	2
Neuraminidase CHEMBL6135	Ki	7.52	7.1	30.0	2
Neuraminidase CHEMBL2051	EC50	6.1	6.1	800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuraminidase	Ki	=	20.0	nM	7.7	Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain	15943472
Neuraminidase	Ki	=	30.0	nM	7.52	Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain	15943472
Neuraminidase	Ki	=	30.0	nM	7.52	Inhibition of influenza B/Memphis/3/89 neuraminidase	18242993
Neuraminidase	Ki	=	30.0	nM	7.52	Inhibition of influenza virus neuraminidase	18242993
Neuraminidase	Ki	=	210.0	nM	6.68	Inhibition of influenza A/N1/PR/8/34 neuraminidase	18242993
Neuraminidase	EC50	=	800.0	nM	6.1	Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strai...	15943472

PubMed	DOI	Target Context	# Activities
15943472	10.1021/jm049276y	Neuraminidase	3
18242993	10.1016/j.bmcl.2008.01.048	Neuraminidase	3

Data from ChEMBL 36 via Core Engine