Compound Detail

CHEMBL4285430

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CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCO)[C@@H](C(=O)O)C[C@H]1NC(=N)N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4285430
Phase	Preclinical
Structure Type	MOL
InChI Key	CZJYBMSVHJBQGP-CQJMVSDSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.5

MW (Da)

-0.02

ALogP

HBA

HBD

186.9

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.65

IC50 2 meas. best 9.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuraminidase CHEMBL1287610	IC50	9.19	9.19	0.6	1
Influenza A virus CHEMBL613740	EC50	8.65	7.325	2.2	2
Neuraminidase CHEMBL6135	IC50	7.45	7.45	35.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuraminidase	IC50	=	0.64	nM	9.19	Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated f...	29324342
Influenza A virus	EC50	=	2.22	nM	8.65	Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK...	29324342
Neuraminidase	IC50	=	35.4	nM	7.45	Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant pr...	29324342
Influenza A virus	EC50	=	1010.0	nM	6.0	Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) harboring neuram...	29324342

PubMed	DOI	Target Context	# Activities
29324342	10.1016/j.ejmech.2017.12.072	Neuraminidase	2
29324342	10.1016/j.ejmech.2017.12.072	Influenza A virus	2
29324342	10.1016/j.ejmech.2017.12.072	MDCK	1
29324342	10.1016/j.ejmech.2017.12.072	ADMET	1

Data from ChEMBL 36 via Core Engine