Compound Detail

CHEMBL457601

GANODERONE A

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C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL457601
Name	GANODERONE A
Phase	Preclinical
Structure Type	MOL
InChI Key	SDAWCNCFVWQZDP-GOUGDUPLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.7

MW (Da)

6.84

ALogP

HBA

HBD

54.4

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	4.86	4.86	13700.0	1
K562 CHEMBL385	IC50	4.56	4.56	27700.0	1
PC-3 CHEMBL390	IC50	4.54	4.54	28500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	13700.0	nM	4.86	Inhibition of Baker's yeast alpha-glucosidase	26287401
K562	IC50	=	27700.0	nM	4.56	Cytotoxicity against human K562 cells by MTT method	26287401
PC-3	IC50	=	28500.0	nM	4.54	Cytotoxicity against human PC3 cells by MTT method	26287401

PubMed	DOI	Target Context	# Activities
26287401	10.1021/acs.jnatprod.5b00331	Unchecked	2
16378363	10.1021/np0501886	Human alphaherpesvirus 1	1
16378363	10.1021/np0501886	Influenza A virus	1
16378363	10.1021/np0501886	Staphylococcus aureus	1
16378363	10.1021/np0501886	Escherichia coli	1
16378363	10.1021/np0501886	Candida maltosa	1
26287401	10.1021/acs.jnatprod.5b00331	3-hydroxy-3-methylglutaryl-coenzyme A reductase	1
26287401	10.1021/acs.jnatprod.5b00331	Sucrase-isomaltase, intestinal	1
26287401	10.1021/acs.jnatprod.5b00331	Acidic alpha-glucosidase	1
26287401	10.1021/acs.jnatprod.5b00331	K562	1
26287401	10.1021/acs.jnatprod.5b00331	PC-3	1

Data from ChEMBL 36 via Core Engine