Compound Detail

CHEMBL1915761

GANODERIOL F

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C[C@H](CCC=C(CO)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	CHEMBL1915761
Name	GANODERIOL F
Phase	Preclinical
Structure Type	MOL
InChI Key	JVGJXXNUVVQEIG-MCKXIFHVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.7

MW (Da)

6.41

ALogP

HBA

HBD

57.5

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 13 meas. best 5.4

EC50 1 meas. best 5.3

Kd 1 meas. best 7.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tumor necrosis factor CHEMBL1825	Kd	7.78	7.78	16.8	1
K562 CHEMBL385	IC50	5.4	4.83	4000.0	2
Bile acid receptor/Retinoic acid receptor RXR-alpha CHEMBL3885529	EC50	5.3	5.3	5000.0	1
HeLa CHEMBL399	IC50	5.3	5.3	5000.0	1
Huh-7 CHEMBL614039	IC50	5.07	5.07	8500.0	1
DNA topoisomerase 2-alpha CHEMBL1806	IC50	4.77	4.77	17000.0	1
HepG2 CHEMBL395	IC50	4.77	4.725	17000.0	2
Acetylcholinesterase CHEMBL220	IC50	4.66	4.66	21840.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.6	4.6	25300.0	1
RAW264.7 CHEMBL612557	IC50	4.44	4.44	36000.0	1
PC-3 CHEMBL390	IC50	4.1	4.1	79500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tumor necrosis factor	Kd	=	16.8	nM	7.78	Binding affinity to TNF-alpha (unknown origin)	24974349
K562	IC50	=	4000.0	nM	5.4	Cytotoxicity against human K562 cells	23092389
Bile acid receptor/Retinoic acid receptor RXR-alpha	EC50	=	5000.0	nM	5.3	Agonist activity at full length mouse FXR/RXRalpha expressed in human HEK293 cel...	22014750
HeLa	IC50	=	5000.0	nM	5.3	Cytotoxicity against human HeLa cells	23092389
Huh-7	IC50	=	8500.0	nM	5.07	Cytotoxicity against human HuH7 cells	23092389
DNA topoisomerase 2-alpha	IC50	=	17000.0	nM	4.77	Inhibition of topoisomerase 2	23092389
HepG2	IC50	=	17000.0	nM	4.77	Cytotoxicity against human HepG2 cells	23092389
HepG2	IC50	=	20700.0	nM	4.68	Anticancer activity against human HepG2 cells assessed as cell viability after 4...	24974349
Acetylcholinesterase	IC50	=	21840.0	nM	4.66	Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 m...	21924611
NON-PROTEIN TARGET	IC50	=	25300.0	nM	4.6	Cytotoxicity against human Hep3B cells	23092389
RAW264.7	IC50	=	36000.0	nM	4.44	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	23357630
K562	IC50	=	54900.0	nM	4.26	Cytotoxicity against human K562 cells by MTT method	26287401
PC-3	IC50	=	79500.0	nM	4.1	Cytotoxicity against human PC3 cells by MTT method	26287401

PubMed	DOI	Target Context	# Activities
23092389	10.1021/np300412h	Lewis lung carcinoma cell line	8
22014750	10.1016/j.bmc.2011.09.039	HUVEC	4
23092389	10.1021/np300412h	NON-PROTEIN TARGET	3
23357630	10.1016/j.bmcl.2012.12.066	RAW264.7	3
26287401	10.1021/acs.jnatprod.5b00331	Unchecked	2
22014750	10.1016/j.bmc.2011.09.039	Bile acid receptor/Retinoic acid receptor RXR-alpha	2
24070782	10.1016/j.bmcl.2013.08.084	Unchecked	2
23092389	10.1021/np300412h	DNA topoisomerase 2-alpha	1
26287401	10.1021/acs.jnatprod.5b00331	PC-3	1
24974349	10.1016/j.ejmech.2014.06.037	Tumor necrosis factor	1
24974349	10.1016/j.ejmech.2014.06.037	No relevant target	1
23092389	10.1021/np300412h	K562	1
23092389	10.1021/np300412h	HepG2	1
23092389	10.1021/np300412h	Huh-7	1
23092389	10.1021/np300412h	DNA topoisomerase 1	1
21924611	10.1016/j.bmcl.2011.04.042	Acetylcholinesterase	1
23092389	10.1021/np300412h	T47D	1
23092389	10.1021/np300412h	CCRF S-180	1
23092389	10.1021/np300412h	HeLa	1
22014750	10.1016/j.bmc.2011.09.039	Bile acid receptor	1

Data from ChEMBL 36 via Core Engine