Compound Detail

CHEMBL508791

DIECKOL

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Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(Oc5c(O)cc(O)c6c5Oc5c(O)cc(O)cc5O6)cc4O)cc2O3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL508791
Name	DIECKOL
Phase	Preclinical
Structure Type	MOL
InChI Key	DRZQFGYIIYNNEC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

742.5

MW (Da)

7.62

ALogP

HBA

HBD

287.1

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C36H22O18
MW	742.55
Aromatic Rings	6
Heavy Atoms	54
NP-Likeness	0.81

Activity Summary

IC50 11 meas. best 5.66

Ki 2 meas. best 5.82

Kd 1 meas. best 4.99

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-secretase 1 CHEMBL4822	Ki	5.82	5.82	1500.0	1
Beta-secretase 1 CHEMBL4822	IC50	5.66	5.66	2210.0	1
Replicase polyprotein 1ab CHEMBL5118	Ki	5.62	5.62	2400.0	1
Cholinesterase CHEMBL1914	IC50	5.6	5.6	2500.0	1
Replicase polyprotein 1ab CHEMBL5118	IC50	5.57	4.87	2700.0	2
Unchecked CHEMBL612545	IC50	5.57	5.57	2700.0	1
Radical scavenging activity CHEMBL613712	IC50	5.08	5.08	8280.0	1
Replicase polyprotein 1ab CHEMBL5118	Kd	4.99	4.99	10300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.84	4.7233	14500.0	3
Tyrosinase CHEMBL3318	IC50	4.7	4.7	20000.0	1
Acetylcholinesterase CHEMBL220	IC50	4.63	4.63	23400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-secretase 1	Ki	=	1500.0	nM	5.82	Noncompetitive inhibition of human recombinant BACE1 after 60 mins by Dixon plot...	20462757
Beta-secretase 1	IC50	=	2210.0	nM	5.66	Inhibition of human recombinant BACE1 after 60 mins by FRET assay	20462757
Replicase polyprotein 1ab	Ki	=	2400.0	nM	5.62	Competitive inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C...	23647823
Cholinesterase	IC50	=	2500.0	nM	5.6	Measurement of IC50 of Eckol Derivatives Against Acetylcholinesterase and Butyry...	-
Replicase polyprotein 1ab	IC50	=	2700.0	nM	5.57	Inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protea...	23647823
Unchecked	IC50	=	2700.0	nM	5.57	Inhibition of SARS-CoV-2 3c-like protease	32810751
Radical scavenging activity	IC50	=	8280.0	nM	5.08	Antioxidant activity assessed as DPPH radical scavenging activity	19201199
Replicase polyprotein 1ab	Kd	=	10300.0	nM	4.99	Binding affinity to SARS coronavirus 3C-like protease by SPR analysis	23647823
NON-PROTEIN TARGET	IC50	=	14500.0	nM	4.84	Antioxidant activity assessed as APPH generated peroxyl radical scavenging forma...	19201199
NON-PROTEIN TARGET	IC50	=	16200.0	nM	4.79	Antioxidant activity assessed as superoxide radical scavenging activity	19201199
Tyrosinase	IC50	=	20000.0	nM	4.7	Inhibition of mushroom tyrosinase hydroxylation activity using L-tyrosine as sub...	22112542
Acetylcholinesterase	IC50	=	23400.0	nM	4.63	Measurement of IC50 of Eckol Derivatives Against Acetylcholinesterase and Butyry...	-
NON-PROTEIN TARGET	IC50	=	28600.0	nM	4.54	Antioxidant activity assessed as Fenton system generated hydroxyl radical scaven...	19201199
Replicase polyprotein 1ab	IC50	=	68100.0	nM	4.17	Inhibition of SARS coronavirus 3C-like protease cis-cleavage activity transfecte...	23647823

Literature References

PubMed	DOI	Target Context	# Activities
23647823	10.1016/j.bmc.2013.04.026	Replicase polyprotein 1ab	11
19201199	10.1016/j.bmc.2009.01.031	RAW264.7	8
22112542	10.1016/j.bmc.2011.10.078	Tyrosinase	5
22543027	10.1016/j.bmcl.2012.04.026	HUVEC	4
19201199	10.1016/j.bmc.2009.01.031	NON-PROTEIN TARGET	3
19201199	10.1016/j.bmc.2009.01.031	Myeloperoxidase	3
20462757	10.1016/j.bmcl.2010.04.093	Beta-secretase 1	3
22112542	10.1016/j.bmc.2011.10.078	B16-F10	2
32810751	10.1016/j.ejmech.2020.112711	Unchecked	1
14738398	10.1021/np030323j	No relevant target	1
23647823	10.1016/j.bmc.2013.04.026	Unchecked	1
23647823	10.1016/j.bmc.2013.04.026	Vero	1
22543027	10.1016/j.bmcl.2012.04.026	Mus musculus	1
19201199	10.1016/j.bmc.2009.01.031	HL-60	1
19201199	10.1016/j.bmc.2009.01.031	MRC5	1
19201199	10.1016/j.bmc.2009.01.031	Radical scavenging activity	1
14738398	10.1021/np030323j	Unchecked	1

Data from ChEMBL 36 via Core Engine