Compound Detail

CHEMBL4161862

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCCCCCC(=O)/N=C(\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4161862
Phase	Preclinical
Structure Type	MOL
InChI Key	UGUAUVVIFZGGMQ-NYMASUJMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.5

MW (Da)

-1.27

ALogP

HBA

HBD

203.8

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.05

IC50 2 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Influenza A virus CHEMBL613740	EC50	7.05	6.685	90.0	2
Neuraminidase CHEMBL1287610	IC50	6.75	6.75	180.0	1
Neuraminidase CHEMBL6135	IC50	6.54	6.54	290.0	1

Parameter	Value	Units	Species
T1/2	96.0	hr	-
T1/2	96.0	hr	-
T1/2	39.2	hr	-
T1/2	56.8	hr	-
T1/2	26.1	hr	-
t1/2	-	-	-
T1/2	29.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Influenza A virus	EC50	=	90.0	nM	7.05	Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK...	29843102
Neuraminidase	IC50	=	180.0	nM	6.75	Inhibition of Influenza A virus (A/WSN/1933(H1N1)) wild type neuraminidase using...	29843102
Neuraminidase	IC50	=	290.0	nM	6.54	Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant us...	29843102
Influenza A virus	EC50	=	480.0	nM	6.32	Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK...	29843102

PubMed	DOI	Target Context	# Activities
29843102	10.1016/j.ejmech.2018.05.030	No relevant target	9
29843102	10.1016/j.ejmech.2018.05.030	Influenza A virus	4
29843102	10.1016/j.ejmech.2018.05.030	Neuraminidase	2
29843102	10.1016/j.ejmech.2018.05.030	MDCK	1
29843102	10.1016/j.ejmech.2018.05.030	ADMET	1

Data from ChEMBL 36 via Core Engine