Compound Detail

CHEMBL3951068

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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)NC(=O)CSc1ccc2ccccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3951068
Phase	Preclinical
Structure Type	MOL
InChI Key	FRUHLAJHHRFBLQ-CDMCTNBCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

532.6

MW (Da)

-0.47

ALogP

HBA

HBD

201.3

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuraminidase CHEMBL1287610	IC50	7.7	7.7	20.0	1
Neuraminidase CHEMBL2051	IC50	7.7	7.7	20.0	1
Influenza A virus CHEMBL613740	IC50	7.7	7.7	20.1	1
Neuraminidase CHEMBL6015	IC50	7.6	7.6	25.0	1
Unchecked CHEMBL612545	IC50	7.6	7.6	25.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuraminidase	IC50	=	20.0	nM	7.7	Inhibition of MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using...	27487569
Influenza A virus	IC50	=	20.09	nM	7.7	Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK...	30389293
Neuraminidase	IC50	=	20.0	nM	7.7	Inhibition of avian Influenza A virus SN 33 (H1N1) neuraminidase infected in dog...	37120995
Unchecked	IC50	=	25.0	nM	7.6	Inhibition of MDCK infected Influenza A virus A/Taiwan/3446/2002(H3N2) neuramini...	27487569
Neuraminidase	IC50	=	25.0	nM	7.6	Inhibition of avian Influenza A Taiwan 3446 2002(H3N2) neuraminidase infected in...	37120995

PubMed	DOI	Target Context	# Activities
37120995	10.1016/j.ejmech.2023.115410	Neuraminidase	2
27487569	10.1016/j.ejmech.2016.07.064	Neuraminidase	1
27487569	10.1016/j.ejmech.2016.07.064	Unchecked	1
30389293	10.1016/j.bmcl.2018.10.040	Influenza A virus	1

Data from ChEMBL 36 via Core Engine