Compound Detail

CHEMBL430869

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL430869
Phase	Preclinical
Structure Type	MOL
InChI Key	BJULSUJSTYFIBV-QXAKKESOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.5

MW (Da)

2.17

ALogP

HBA

HBD

122.0

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuraminidase CHEMBL2051	IC50	7.64	7.64	23.0	2
Neuraminidase CHEMBL3377	IC50	4.43	4.43	37000.0	2

Parameter	Value	Units	Species
CL	17.9	mL.min-1.kg-1	-
T1/2	0.87	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuraminidase	IC50	=	23.0	nM	7.64	Compound was tested for its inhibitory activity against sialidase (influenza A v...	9526555
Neuraminidase	IC50	=	23.0	nM	7.64	Inhibition of influenza A sialidase (neuraminidase)	-
Neuraminidase	IC50	=	37000.0	nM	4.43	Compound was tested for its inhibitory activity against sialidase (influenza B v...	9526555
Neuraminidase	IC50	=	37000.0	nM	4.43	Inhibition of influenza B sialidase (neuraminidase)	-

PubMed	DOI	Target Context	# Activities
9526555	10.1021/jm970374b	Neuraminidase	4
9526555	10.1021/jm970374b	ADMET	3
9526555	10.1021/jm970374b	Influenza A virus	3
-	10.1016/S0960-894X(96)00542-2	Neuraminidase	2

Data from ChEMBL 36 via Core Engine