Compound Detail

CHEMBL1915763

GANODERMANONTRIOL

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C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1915763
Name	GANODERMANONTRIOL
Phase	Preclinical
Structure Type	MOL
InChI Key	KASALCUNLBTNAA-LIPCCPSCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.7

MW (Da)

5.60

ALogP

HBA

HBD

77.8

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 5.24

EC50 1 meas. best 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bile acid receptor/Retinoic acid receptor RXR-alpha CHEMBL3885529	EC50	5.6	5.6	2500.0	1
MCF7 CHEMBL387	IC50	5.24	5.24	5800.0	1
MDA-MB-231 CHEMBL400	IC50	5.01	5.01	9700.0	1
HeLa CHEMBL399	IC50	4.96	4.96	11000.0	1
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3593154	IC50	4.78	4.78	16800.0	1
Acetylcholinesterase CHEMBL220	IC50	4.65	4.65	22310.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.63	4.63	23620.0	1
K562 CHEMBL385	IC50	4.09	4.09	80900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bile acid receptor/Retinoic acid receptor RXR-alpha	EC50	=	2500.0	nM	5.6	Agonist activity at full length mouse FXR/RXRalpha expressed in human HEK293 cel...	22014750
MCF7	IC50	=	5800.0	nM	5.24	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	22044278
MDA-MB-231	IC50	=	9700.0	nM	5.01	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as...	22044278
HeLa	IC50	=	11000.0	nM	4.96	Cytotoxicity against human HeLa cells	23092389
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	16800.0	nM	4.78	Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in usi...	26287401
Acetylcholinesterase	IC50	=	22310.0	nM	4.65	Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 m...	21924611
NON-PROTEIN TARGET	IC50	=	23620.0	nM	4.63	Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc...	27335254
K562	IC50	=	80900.0	nM	4.09	Cytotoxicity against human K562 cells by MTT method	26287401

PubMed	DOI	Target Context	# Activities
22014750	10.1016/j.bmc.2011.09.039	HUVEC	4
22014750	10.1016/j.bmc.2011.09.039	Bile acid receptor/Retinoic acid receptor RXR-alpha	2
23092389	10.1021/np300412h	NON-PROTEIN TARGET	2
26287401	10.1021/acs.jnatprod.5b00331	Unchecked	2
26287401	10.1021/acs.jnatprod.5b00331	3-hydroxy-3-methylglutaryl-coenzyme A reductase	1
37816683	10.1021/acs.jnatprod.3c00457	Vero	1
37816683	10.1021/acs.jnatprod.3c00457	Plasmodium falciparum	1
33352046	10.1021/acs.jnatprod.0c00968	dengue virus type 2	1
27335254	10.1016/j.bmcl.2016.06.023	ADMET	1
27335254	10.1016/j.bmcl.2016.06.023	NON-PROTEIN TARGET	1
26287401	10.1021/acs.jnatprod.5b00331	PC-3	1
26287401	10.1021/acs.jnatprod.5b00331	K562	1
26287401	10.1021/acs.jnatprod.5b00331	Acidic alpha-glucosidase	1
26287401	10.1021/acs.jnatprod.5b00331	Sucrase-isomaltase, intestinal	1
21924611	10.1016/j.bmcl.2011.04.042	Acetylcholinesterase	1
24070782	10.1016/j.bmcl.2013.08.084	Unchecked	1
23092389	10.1021/np300412h	HeLa	1
22044278	10.1021/np200205n	MDA-MB-231	1
22044278	10.1021/np200205n	MCF7	1
22014750	10.1016/j.bmc.2011.09.039	Bile acid receptor	1

Data from ChEMBL 36 via Core Engine