Compound Detail

CHEMBL471187

ECKOL

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Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL471187
Name	ECKOL
Phase	Preclinical
Structure Type	MOL
InChI Key	PCZZRBGISTUIOA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.3

MW (Da)

3.61

ALogP

HBA

HBD

149.1

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 11 meas. best 5.12

Ki 2 meas. best 5.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-secretase 1 CHEMBL4822	IC50	5.12	5.015	7670.0	2
Replicase polyprotein 1ab CHEMBL5118	Ki	5.09	5.09	8200.0	1
Replicase polyprotein 1ab CHEMBL5118	IC50	5.06	5.06	8800.0	1
Unchecked CHEMBL612545	IC50	5.06	5.06	8800.0	1
Acetylcholinesterase CHEMBL220	IC50	5.0	4.675	10030.0	2
Beta-secretase 1 CHEMBL4822	Ki	4.86	4.86	13900.0	1
Radical scavenging activity CHEMBL613712	IC50	4.64	4.64	22890.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.58	4.4733	26500.0	3
Cholinesterase CHEMBL1914	IC50	4.48	4.48	33200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-secretase 1	IC50	=	7670.0	nM	5.12	Inhibition of BACE1 (unknown origin)	33984802
Replicase polyprotein 1ab	Ki	=	8200.0	nM	5.09	Competitive inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C...	23647823
Replicase polyprotein 1ab	IC50	=	8800.0	nM	5.06	Inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protea...	23647823
Unchecked	IC50	=	8800.0	nM	5.06	Inhibition of SARS-CoV-2 3c-like protease	32810751
Acetylcholinesterase	IC50	=	10030.0	nM	5.0	Inhibition of AChE (unknown origin)	33984802
Beta-secretase 1	IC50	=	12200.0	nM	4.91	Inhibition of human recombinant BACE1 after 60 mins by FRET assay	20462757
Beta-secretase 1	Ki	=	13900.0	nM	4.86	Noncompetitive inhibition of human recombinant BACE1 after 60 mins by Dixon plot...	20462757
Radical scavenging activity	IC50	=	22890.0	nM	4.64	Antioxidant activity assessed as DPPH radical scavenging activity	19201199
NON-PROTEIN TARGET	IC50	=	26500.0	nM	4.58	Antioxidant activity assessed as superoxide radical scavenging activity	19201199
NON-PROTEIN TARGET	IC50	=	28400.0	nM	4.55	Antioxidant activity assessed as APPH generated peroxyl radical scavenging forma...	19201199
Cholinesterase	IC50	=	33200.0	nM	4.48	Measurement of IC50 of Eckol Derivatives Against Acetylcholinesterase and Butyry...	-
Acetylcholinesterase	IC50	=	45100.0	nM	4.35	Measurement of IC50 of Eckol Derivatives Against Acetylcholinesterase and Butyry...	-
NON-PROTEIN TARGET	IC50	=	51800.0	nM	4.29	Antioxidant activity assessed as Fenton system generated hydroxyl radical scaven...	19201199

PubMed	DOI	Target Context	# Activities
22543027	10.1016/j.bmcl.2012.04.026	HUVEC	5
23647823	10.1016/j.bmc.2013.04.026	Replicase polyprotein 1ab	5
19201199	10.1016/j.bmc.2009.01.031	NON-PROTEIN TARGET	3
20462757	10.1016/j.bmcl.2010.04.093	Beta-secretase 1	3
14738398	10.1021/np030323j	No relevant target	1
14738398	10.1021/np030323j	Unchecked	1
19201199	10.1016/j.bmc.2009.01.031	Radical scavenging activity	1
19201199	10.1016/j.bmc.2009.01.031	MRC5	1
19201199	10.1016/j.bmc.2009.01.031	RAW264.7	1
19201199	10.1016/j.bmc.2009.01.031	HL-60	1
22543027	10.1016/j.bmcl.2012.04.026	Mus musculus	1
23647823	10.1016/j.bmc.2013.04.026	Vero	1
23647823	10.1016/j.bmc.2013.04.026	Unchecked	1
32810751	10.1016/j.ejmech.2020.112711	Unchecked	1
33984802	10.1016/j.ejmech.2021.113492	Acetylcholinesterase	1
33984802	10.1016/j.ejmech.2021.113492	Beta-secretase 1	1

Data from ChEMBL 36 via Core Engine