Compound Detail

CHEMBL317571

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL317571
Phase	Preclinical
Structure Type	MOL
InChI Key	AYQRQGLLNSQUHF-USXIJHARSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.4

MW (Da)

0.28

ALogP

HBA

HBD

122.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuraminidase CHEMBL2051	IC50	8.3	8.3	5.0	3
Neuraminidase CHEMBL3377	IC50	5.1	5.0933	8000.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuraminidase	IC50	=	5.0	nM	8.3	Compound was tested for inhibitory concentration against Influenza sialidase typ...	9526556
Neuraminidase	IC50	=	5.0	nM	8.3	Inhibition of influenza A virus sialidase activity	9526555
Neuraminidase	IC50	=	5.0	nM	8.3	Inhibition of influenza A sialidase (neuraminidase)	-
Neuraminidase	IC50	=	8000.0	nM	5.1	Inhibition of influenza B sialidase (neuraminidase)	-
Neuraminidase	IC50	=	8200.0	nM	5.09	Compound was tested for inhibitory concentration against Influenza sialidase typ...	9526556
Neuraminidase	IC50	=	8200.0	nM	5.09	Inhibition of influenza B virus sialidase activity	9526555

PubMed	DOI	Target Context	# Activities
9526555	10.1021/jm970374b	Neuraminidase	4
9526556	10.1021/jm9703754	Neuraminidase	2
-	10.1016/S0960-894X(96)00542-2	Neuraminidase	2

Data from ChEMBL 36 via Core Engine