Compound Detail

CHEMBL513747

HELENAQUINONE

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C[C@@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL513747
Name	HELENAQUINONE
Phase	Preclinical
Structure Type	MOL
InChI Key	SMGBXXZKAPMTBB-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.3

MW (Da)

3.04

ALogP

HBA

HBD

81.4

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 12 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.22	5.868	600.0	5
Protein farnesyltransferase CHEMBL2094108	IC50	6.03	6.03	930.0	2
Ubiquitin carboxyl-terminal hydrolase 7 CHEMBL2157850	IC50	5.89	5.89	1300.0	1
MOLT-4 CHEMBL614177	IC50	5.84	5.84	1440.0	1
Phospholipase A2 CHEMBL4807	IC50	5.43	5.43	3700.0	2
Plasmodium falciparum CHEMBL364	IC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	600.0	nM	6.22	Inhibition of chymotrypsin-like activity of proteasome in rat liver using Suc-Le...	25278237
Protein farnesyltransferase	IC50	=	930.0	nM	6.03	Inhibition of human FTase after 15 mins by fluorimetric analysis	20634081
Protein farnesyltransferase	IC50	=	930.0	nM	6.03	Inhibition of human FTase after 15 mins by fluorimetric analysis	21256013
Ubiquitin carboxyl-terminal hydrolase 7	IC50	=	1300.0	nM	5.89	Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 30 min...	32092586
MOLT-4	IC50	=	1440.0	nM	5.84	Cytotoxicity against human MOLT-4 cells assessed as inhibition of cell growth in...	34153576
Unchecked	IC50	=	1500.0	nM	5.82	Inhibition of Rous sarcoma virus v-Src	7853009
Unchecked	IC50	=	1570.0	nM	5.8	Inhibition of Saccharomyces cerevisiae FTase after 15 mins by fluorimetric analy...	20634081
Unchecked	IC50	=	1600.0	nM	5.8	Inhibition of Saccharomyces cerevisiae FTase after 15 mins by fluorimetric analy...	21256013
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of sRANKL-induced TRAP activity in mouse RAW264 cells by p-nitropheno...	25278237
Phospholipase A2	IC50	=	3700.0	nM	5.43	Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric anal...	20634081
Phospholipase A2	IC50	=	3700.0	nM	5.43	Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric anal...	21256013
Plasmodium falciparum	IC50	=	30000.0	nM	4.52	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ...	21256013

PubMed	DOI	Target Context	# Activities
25278237	10.1016/j.bmcl.2014.09.043	Unchecked	7
21256013	10.1016/j.bmcl.2010.12.056	Plasmodium falciparum	2
20634081	10.1016/j.bmc.2010.06.066	Plasmodium falciparum	2
21256013	10.1016/j.bmcl.2010.12.056	Phospholipase A2	1
32092586	10.1016/j.ejmech.2020.112107	Ubiquitin carboxyl-terminal hydrolase 7	1
34153576	10.1016/j.ejmech.2021.113632	MOLT-4	1
22014756	10.1016/j.bmc.2011.09.026	TCF4/beta-catenin	1
21256013	10.1016/j.bmcl.2010.12.056	Vero	1
21256013	10.1016/j.bmcl.2010.12.056	Protein farnesyltransferase	1
21256013	10.1016/j.bmcl.2010.12.056	Unchecked	1
-	10.1021/np50085a028	DNA topoisomerase 1	1
20634081	10.1016/j.bmc.2010.06.066	Vero	1
20634081	10.1016/j.bmc.2010.06.066	Protein farnesyltransferase	1
20634081	10.1016/j.bmc.2010.06.066	Unchecked	1
20634081	10.1016/j.bmc.2010.06.066	Phospholipase A2	1
7853009	10.1021/np50113a023	Unchecked	1
-	10.1021/np50085a028	KB	1
-	10.1021/np50085a028	L1210	1

Data from ChEMBL 36 via Core Engine