Compound Detail

CHEMBL79499

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CC[C@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL79499
Phase	Preclinical
Structure Type	MOL
InChI Key	GLTBEVKCDJQDEE-FCGDIQPGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

2.03

ALogP

HBA

HBD

101.7

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuraminidase CHEMBL2051	IC50	7.92	7.92	12.0	1
Sialidase CHEMBL5189	IC50	7.92	7.92	12.0	1
Neuraminidase CHEMBL6135	IC50	7.92	6.42	12.0	2
Neuraminidase CHEMBL3377	IC50	7.46	7.46	35.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuraminidase	IC50	=	12.0	nM	7.92	Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (...	9651151
Neuraminidase	IC50	=	12.02	nM	7.92	Inhibition of Influenza virus neuraminidase A	-
Sialidase	IC50	=	11.99	nM	7.92	Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbe...	29141777
Neuraminidase	IC50	=	35.0	nM	7.46	Inhibitory activity against influenza B neuraminidase from influenza virus neura...	9651151
Neuraminidase	IC50	=	12000.0	nM	4.92	Inhibition of Influenza virus neuraminidase A	-

PubMed	DOI	Target Context	# Activities
9651151	10.1021/jm980162u	Neuraminidase	2
-	10.1039/C1MD00050K	Neuraminidase	2
29141777	10.1016/j.bmcl.2017.11.003	Sialidase	1

Data from ChEMBL 36 via Core Engine