Compound Detail

CHEMBL51451

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CCCNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL51451
Phase	Preclinical
Structure Type	MOL
InChI Key	NHZGEIOEGKPACO-FXBDTBDDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.3

MW (Da)

-1.29

ALogP

HBA

HBD

130.8

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuraminidase CHEMBL2051	IC50	4.72	4.72	19000.0	3
Neuraminidase CHEMBL3377	IC50	4.3	4.3	50000.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuraminidase	IC50	=	19000.0	nM	4.72	Inhibition of influenza sialidase was determined by measuring the ability to inh...	-
Neuraminidase	IC50	=	19000.0	nM	4.72	Inhibition of sialidase (Flu A, 5 nM)	9526555
Neuraminidase	IC50	=	19000.0	nM	4.72	Inhibition of influenza A sialidase (neuraminidase)	-
Neuraminidase	IC50	=	50000.0	nM	4.3	Inhibition of influenza sialidase was determined by measuring the ability to inh...	-
Neuraminidase	IC50	=	50000.0	nM	4.3	Compound was tested for its inhibitory activity against sialidase (Flu B, 4 nM).	9526555
Neuraminidase	IC50	=	50000.0	nM	4.3	Inhibition of influenza B sialidase (neuraminidase)	-

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(96)00318-6	Neuraminidase	2
9526555	10.1021/jm970374b	Neuraminidase	2
-	10.1016/S0960-894X(96)00542-2	Neuraminidase	2
-	10.1016/0960-894X(96)00318-6	Influenza A virus	1
-	10.1016/0960-894X(96)00318-6	Influenza B virus	1
18255197	10.1016/j.ejmech.2007.04.011	Neuraminidase	1

Data from ChEMBL 36 via Core Engine