Compound Detail

CHEMBL4079519

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COc1cc([C@@H](O)[C@@H](C)Oc2c(OC)cc(/C=C/CO)cc2OC)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4079519
Phase	Preclinical
Structure Type	MOL
InChI Key	QWCGMGGKYDSASC-IJVJVEAYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.4

MW (Da)

2.92

ALogP

HBA

HBD

97.6

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.8

Ki 3 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sialidase A CHEMBL4105839	IC50	5.8	5.8	1600.0	1
Sialidase A CHEMBL4105839	Ki	5.52	5.52	3000.0	1
Unchecked CHEMBL612545	IC50	4.68	4.645	20900.0	2
Unchecked CHEMBL612545	Ki	4.42	4.415	37800.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sialidase A	IC50	=	1600.0	nM	5.8	Inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl...	28551100
Sialidase A	Ki	=	3000.0	nM	5.52	Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-met...	28551100
Unchecked	IC50	=	20900.0	nM	4.68	Inhibition of Streptococcus pneumoniae sialidase NanB using 4-methylumbelliferyl...	28551100
Unchecked	IC50	=	24600.0	nM	4.61	Inhibition of Streptococcus pneumoniae sialidase NanC using 4-methylumbelliferyl...	28551100
Unchecked	Ki	=	37800.0	nM	4.42	Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanC using 4-met...	28551100
Unchecked	Ki	=	39200.0	nM	4.41	Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanB using 4-met...	28551100

PubMed	DOI	Target Context	# Activities
28551100	10.1016/j.bmcl.2017.05.055	Unchecked	6
28551100	10.1016/j.bmcl.2017.05.055	Sialidase A	3

Data from ChEMBL 36 via Core Engine