Compound Detail

CHEMBL495063

ISOGLYCYROL

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COc1c2c(cc3oc(=O)c4c5ccc(O)cc5oc4c13)OC(C)(C)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL495063
Name	ISOGLYCYROL
Phase	Preclinical
Structure Type	MOL
InChI Key	CFWLRXJPRRCJTI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.4

MW (Da)

4.51

ALogP

HBA

HBD

82.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 2 meas. best 6.56

IC50 1 meas. best 4.03

Ki 1 meas. best 4.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.56	6.03	274.0	2
Unchecked CHEMBL612545	Ki	4.11	4.11	77500.0	1
Unchecked CHEMBL612545	IC50	4.03	4.03	92400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	274.0	nM	6.56	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti...	-
Unchecked	EC50	=	3131.0	nM	5.5	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato...	-
Unchecked	Ki	=	77500.0	nM	4.11	Inhibition of Spanish flu (A/Bervig_Mission/1/18) neuraminidase by noncompetitiv...	20064716
Unchecked	IC50	=	92400.0	nM	4.03	Inhibition of Spanish flu (A/Bervig_Mission/1/18) neuraminidase	20064716

PubMed	DOI	Target Context	# Activities
20064716	10.1016/j.bmcl.2009.12.106	Unchecked	2
24479468	10.1021/np400788r	Streptococcus mutans	2
24479468	10.1021/np400788r	Porphyromonas gingivalis	2
16441081	10.1021/np058069d	Streptococcus mutans	1
26841168	10.1021/acs.jnatprod.5b00877	Nuclear factor erythroid 2-related factor 2	1

Data from ChEMBL 36 via Core Engine