Compound Detail

CHEMBL3357206

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CCC(CC)O[C@@H]1C=C(C(=O)NOCCCc2cc3ccccc3[nH]2)C[C@H](NC(=N)N)[C@H]1NC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3357206
Phase	Preclinical
Structure Type	MOL
InChI Key	JGGQDYGJHAGCSW-RBZQAINGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.6

MW (Da)

2.41

ALogP

HBA

HBD

154.3

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.04

IC50 2 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	7.04	6.34	90.7	2
Neuraminidase CHEMBL3559643	IC50	6.82	6.82	151.2	1
Neuraminidase CHEMBL1287610	IC50	5.91	5.91	1227.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	90.7	nM	7.04	Antiviral activity against Influenza A virus A/WSN/1933(H1N1) infected in MDCK c...	25456388
Neuraminidase	IC50	=	151.2	nM	6.82	Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methyl...	25456388
Neuraminidase	IC50	=	1227.0	nM	5.91	Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant usin...	25456388
NON-PROTEIN TARGET	EC50	=	2268.0	nM	5.64	Antiviral activity against Influenza A virus A/WSN/1933(H1N1) harboring neuramin...	25456388

PubMed	DOI	Target Context	# Activities
25456388	10.1016/j.bmc.2014.10.005	Neuraminidase	2
25456388	10.1016/j.bmc.2014.10.005	NON-PROTEIN TARGET	2
25456388	10.1016/j.bmc.2014.10.005	MDCK	1
25456388	10.1016/j.bmc.2014.10.005	HEK-293T	1

Data from ChEMBL 36 via Core Engine