Compound Detail

CHEMBL435734

ARCTIGENIN

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COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL435734
Name	ARCTIGENIN
Phase	Preclinical
Structure Type	MOL
InChI Key	NQWVSMVXKMHKTF-JKSUJKDBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.4

MW (Da)

2.99

ALogP

HBA

HBD

74.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 15 meas. best 9.0

EC50 2 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	9.0	9.0	1.0	1
Unchecked CHEMBL612545	IC50	9.0	6.77	1.0	3
RAW264.7 CHEMBL612557	IC50	8.0	8.0	10.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	6.38	6.38	420.0	1
Human betaherpesvirus 5 CHEMBL371	IC50	5.68	5.68	2100.0	1
PANC-1 CHEMBL614139	IC50	5.66	5.66	2200.0	1
A549 CHEMBL392	IC50	5.18	5.18	6570.0	1
HL-60 CHEMBL383	EC50	4.92	4.92	12000.0	1
HL-60 CHEMBL383	IC50	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	1.0	nM	9.0	Inhibition of MKK1	18077363
Unchecked	IC50	=	1.0	nM	9.0	Inhibition of AKT (unknown origin)	38295689
RAW264.7	IC50	=	10.0	nM	8.0	Inhibition of LPS induced iNOS induced expression in mouse Raw264.7cells	18077363
Human immunodeficiency virus 1	EC50	=	420.0	nM	6.38	Antiviral activity against HIV1 infected in human H9 cells assessed inhibition o...	9834179
Unchecked	IC50	=	730.0	nM	6.14	Cytotoxicity against Aedes albopictus NIAS-AeAl-2 cells assessed as reduction in...	32359854
Human betaherpesvirus 5	IC50	=	2100.0	nM	5.68	Antiviral activity against HCMV in MRC5 cells by plaque reduction assay	17239594
PANC-1	IC50	=	2200.0	nM	5.66	Growth inhibition of human PANC1 cells in nutrient-deprived medium incubated for...	30878830
A549	IC50	=	6570.0	nM	5.18	Cytotoxicity against human A549 cells after 4 days under glucose-starved conditi...	25571795
Unchecked	IC50	=	6700.0	nM	5.17	Cytotoxicity against Spodoptera frugiperda Sf9 cells assessed as reduction in ce...	32359854
HL-60	EC50	=	12000.0	nM	4.92	Cytotoxicity against human HL60 cells assessed as reduction in cell viability af...	28754364
HL-60	IC50	=	13000.0	nM	4.89	Cytotoxicity against human HL60 cells assessed as reduction in cell viability	32359854

PubMed	DOI	Target Context	# Activities
30878830	10.1016/j.ejmech.2019.03.013	PANC-1	15
30237124	10.1016/j.ejmech.2018.08.087	Toxoplasma gondii	13
38522112	10.1016/j.ejmech.2024.116338	Unchecked	4
27117432	10.1016/j.bmcl.2016.04.035	NON-PROTEIN TARGET	4
32359854	10.1016/j.bmcl.2020.127191	Unchecked	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
27212069	10.1016/j.bmcl.2016.05.028	Amyloid-beta precursor protein	4
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
22676269	10.1021/np300295h	MIA PaCa-2	2
22676269	10.1021/np300295h	PSN1	2
22676269	10.1021/np300295h	PANC-1	2
25941553	10.1021/acsmedchemlett.5b00007	L6	2
19572611	10.1021/np9002433	PANC-1	2
31630523	10.1021/acs.jnatprod.9b00755	PANC-1	2
9834179	10.1021/np980136z	Unchecked	2
18077363	10.1073/pnas.0708800104	Serine/threonine-protein kinase 26	2
9834179	10.1021/np980136z	Human immunodeficiency virus	2
31682126	10.1021/acs.jnatprod.9b00735	PANC-1	2
18077363	10.1073/pnas.0708800104	Ribosomal protein S6 kinase alpha-3	2
8568830	10.1021/jm950387u	Human immunodeficiency virus type 1 integrase	2

Data from ChEMBL 36 via Core Engine