Compound Detail

CHEMBL2114178

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2114178
Phase	Preclinical
Structure Type	MOL
InChI Key	BKSBSWKRQZCHQR-UYZPKGHCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

-0.06

ALogP

HBA

HBD

137.5

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuraminidase CHEMBL2051	IC50	9.3	9.3	0.5	2
Sialidase CHEMBL5189	IC50	9.3	9.3	0.5	1
Neuraminidase CHEMBL6135	IC50	9.3	7.8	0.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuraminidase	IC50	=	0.5	nM	9.3	Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (...	9651151
Neuraminidase	IC50	=	0.5	nM	9.3	Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (...	9651151
Neuraminidase	IC50	=	0.5	nM	9.3	Inhibition of Influenza virus neuraminidase A	-
Sialidase	IC50	=	0.5	nM	9.3	Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbe...	29141777
Neuraminidase	IC50	=	500.0	nM	6.3	Inhibition of Influenza virus neuraminidase A	-

PubMed	DOI	Target Context	# Activities
9651151	10.1021/jm980162u	Neuraminidase	2
-	10.1039/C1MD00050K	Neuraminidase	2
29141777	10.1016/j.bmcl.2017.11.003	Sialidase	1

Data from ChEMBL 36 via Core Engine