Compound Detail

CHEMBL4279779

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CCCCCCCCSC1=C(SCCCCCCCC)C(=O)N(CCOCCOCCOCCOCc2cn(C3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]5NC(=O)[C@H](NC(O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4279779
Phase	Preclinical
Structure Type	MOL
InChI Key	PEXCRNGEBUDZAN-FAIBLCQYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2030.0

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C97H111Cl2N11O29S2
MW	2030.04

Activity Summary

EC50 3 meas. best 6.04

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
H3N2 subtype CHEMBL613193	EC50	6.04	6.04	920.0	1
Influenza A virus CHEMBL613740	EC50	5.89	5.795	1300.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
H3N2 subtype	EC50	=	920.0	nM	6.04	Antiviral activity against Influenza A virus A/HK/7/87(H3N2) infected in MDCK ce...	30170320
Influenza A virus	EC50	=	1300.0	nM	5.89	Antiviral activity against Influenza A virus A/PR/8/34(H1N1) infected in MDCK ce...	30170320
Influenza A virus	EC50	=	2000.0	nM	5.7	Antiviral activity against Influenza A virus A/PR/8/34(H1N1) infected in MDCK ce...	30170320

Literature References

PubMed	DOI	Target Context	# Activities
30170320	10.1016/j.ejmech.2018.08.058	Influenza A virus	4
30170320	10.1016/j.ejmech.2018.08.058	H3N2 subtype	2
30170320	10.1016/j.ejmech.2018.08.058	Influenza B virus	2
30170320	10.1016/j.ejmech.2018.08.058	MDCK	2

Data from ChEMBL 36 via Core Engine