Compound Detail

CHEMBL4549718

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CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(CC(Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)(Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4549718
Phase	Preclinical
Structure Type	MOL
InChI Key	MIMDJFHPRWQRTI-DIOSJPNKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

4004.3

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C165H292N32O80
MW	4004.29

Activity Summary

EC50 4 meas. best 8.92

IC50 4 meas. best 9.22

Kd 2 meas.

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuraminidase CHEMBL2046263	IC50	9.22	9.22	0.6	1
Unchecked CHEMBL612545	IC50	9.1	8.5833	0.8	3
Influenza A virus CHEMBL613740	EC50	8.92	8.92	1.2	1
Influenza A virus H3N2 CHEMBL2366902	EC50	8.46	8.41	3.5	2
Unchecked CHEMBL612545	EC50	8.15	8.15	7.1	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	1.2	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuraminidase	IC50	=	0.6	nM	9.22	Inhibition of zanamivir/oseltamivir resistant recombinant Influenza A virus (A/M...	27341624
Unchecked	IC50	=	0.8	nM	9.1	Inhibition of recombinant Influenza A virus (A/Anhui/1/2013(H7N9)) Neuraminidase...	27341624
Influenza A virus	EC50	=	1.2	nM	8.92	Antiviral activity against Influenza A virus (A/Anhui/1/2013(H7N9)) expressing A...	27341624
Unchecked	IC50	=	2.8	nM	8.55	Inhibition of recombinant Influenza A virus (A/Moscow/10/99(H3N2)) Neuraminidase...	27341624
Influenza A virus H3N2	EC50	=	3.5	nM	8.46	Antiviral activity against Influenza A virus (A/Moscow/10/99(H3N2)) expressing A...	27341624
Influenza A virus H3N2	EC50	=	4.4	nM	8.36	Antiviral activity against A/Puerto Rico/8/34(H1N1) genes expressing anamivir/os...	27341624
Unchecked	EC50	=	7.1	nM	8.15	Antiviral activity against A/Puerto Rico/8/34(H1N1) genes expressing anamivir/os...	27341624
Unchecked	IC50	=	8.0	nM	8.1	Inhibition of zanamivir/oseltamivir resistant recombinant Influenza A virus (A/S...	27341624

Literature References

PubMed	DOI	Target Context	# Activities
27341624	10.1021/acs.jmedchem.6b00537	Influenza A virus	15
27341624	10.1021/acs.jmedchem.6b00537	Unchecked	8
27341624	10.1021/acs.jmedchem.6b00537	Neuraminidase	4
27341624	10.1021/acs.jmedchem.6b00537	Influenza A virus H3N2	3
27341624	10.1021/acs.jmedchem.6b00537	No relevant target	1
27341624	10.1021/acs.jmedchem.6b00537	Albumin	1
27341624	10.1021/acs.jmedchem.6b00537	MDCK	1
27341624	10.1021/acs.jmedchem.6b00537	ADMET	1

Data from ChEMBL 36 via Core Engine