Compound Detail

CHEMBL596218

RHODIOSIN

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C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL596218
Name	RHODIOSIN
Phase	Preclinical
Structure Type	MOL
InChI Key	WXBBQBYCUTXTJQ-FUIZFARNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

610.5

MW (Da)

-1.69

ALogP

HBA

HBD

269.4

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 2 meas. best 4.46

IC50 2 meas. best 4.25

Ki 1 meas. best 4.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Influenza A virus CHEMBL613740	EC50	4.46	4.275	35100.0	2
Sialidase CHEMBL5189	IC50	4.25	4.25	56900.0	1
Neuraminidase CHEMBL6135	IC50	4.25	4.25	56500.0	1
Neuraminidase CHEMBL6135	Ki	4.19	4.19	64100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Influenza A virus	EC50	=	35100.0	nM	4.46	Antiviral activity against influenza A virus H9N2 A/Chicken/Korea/MS96/96 infect...	19729316
Neuraminidase	IC50	=	56500.0	nM	4.25	Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Missi...	19729316
Sialidase	IC50	=	56900.0	nM	4.25	Inhibition of Clostridium perfringens neuraminidase	19729316
Neuraminidase	Ki	=	64100.0	nM	4.19	Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Missi...	19729316
Influenza A virus	EC50	=	81900.0	nM	4.09	Antiviral activity against influenza A virus H1N1 A/PR/8/34 infected in MDCK cel...	19729316

PubMed	DOI	Target Context	# Activities
19729316	10.1016/j.bmc.2009.08.036	Unchecked	2
19729316	10.1016/j.bmc.2009.08.036	Influenza A virus	2
19729316	10.1016/j.bmc.2009.08.036	Neuraminidase	2
19729316	10.1016/j.bmc.2009.08.036	MDCK	1
19729316	10.1016/j.bmc.2009.08.036	Sialidase	1

Data from ChEMBL 36 via Core Engine