Compound Detail

CHEMBL6246

ELLAGIC ACID

🧪 Phase II

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🧪 Phase II

O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6246
Name	ELLAGIC ACID
Phase	Phase II
Structure Type	MOL
InChI Key	AFSDNFLWKVMVRB-UHFFFAOYSA-N

Known Names

Acide ellagique Acido elagico Ellagic acid NSC-407286 NSC-656272

Targets

153

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

302.2

MW (Da)

1.31

ALogP

HBA

HBD

141.3

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C14H6O8
MW	302.19
Aromatic Rings	4
Heavy Atoms	22
NP-Likeness	1.07

Indications

Lymphoma, Follicular Metabolic Syndrome

Activity Summary

IC50 119 meas. best 7.72

Ki 27 meas. best 7.7

EC50 6 meas. best 6.96

Kd 1 meas. best 6.43

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.72	5.695	19.0	14
Casein kinase II subunit alpha CHEMBL3629	Ki	7.7	7.7	20.0	1
Unchecked CHEMBL612545	Ki	7.7	7.7	20.0	2
Pyruvate kinase PKLR CHEMBL1075126	IC50	7.5	7.5	32.0	1
ADMET CHEMBL612558	Ki	7.43	5.934	37.0	5
Casein kinase II subunit alpha CHEMBL3629	IC50	7.4	7.4	40.0	1
Casein kinase 2 CHEMBL3988629	IC50	7.4	7.4	40.0	1
Casein kinase II CHEMBL2095191	IC50	7.4	7.4	40.0	2
5'-nucleotidase CHEMBL4680034	IC50	7.4	7.4	40.0	1
DNA polymerase eta CHEMBL5542	IC50	7.21	7.21	62.0	2
DNA polymerase iota CHEMBL5391	IC50	7.21	7.21	62.0	1
G-protein coupled receptor 35 CHEMBL1293267	IC50	7.0	7.0	100.0	1
Plasmodium falciparum CHEMBL364	IC50	6.98	6.0708	105.0	13
G-protein coupled receptor 35 CHEMBL1293267	EC50	6.96	6.245	110.0	2
Mothers against decapentaplegic homolog 3 CHEMBL1293258	IC50	6.85	6.85	142.0	1
Aldo-keto reductase family 1 member B1 CHEMBL1900	IC50	6.7	6.7	200.0	1
Aldo-keto reductase family 1 member B1 CHEMBL2622	IC50	6.7	6.7	199.5	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	6.6	6.6	250.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	6.58	6.58	260.0	1
Solute carrier family 22 member 6 CHEMBL1641347	IC50	6.57	6.57	270.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.52	6.31	300.0	2
Insulin receptor CHEMBL1981	IC50	6.47	6.47	340.0	1
Polypeptide N-acetylgalactosaminyltransferase 2 CHEMBL3713355	Kd	6.43	6.43	371.0	1
Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL4739681	IC50	6.3	6.3	500.0	1
NUAK family SNF1-like kinase 1 CHEMBL5784	IC50	6.29	6.29	510.0	1
Polypeptide N-acetylgalactosaminyltransferase 2 CHEMBL3713355	IC50	6.29	5.91	510.0	2
Likely tRNA 2'-phosphotransferase CHEMBL1293308	IC50	6.27	6.27	540.7	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	6.24	6.24	580.0	1
cAMP-dependent protein kinase (PKA) CHEMBL2094138	IC50	6.22	5.84	600.0	2
ELAV-like protein 3 CHEMBL4105924	IC50	6.22	6.22	600.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.16	6.16	690.0	1
Sphingosine kinase 1 CHEMBL4394	IC50	6.13	6.13	740.0	1
Heat shock 70 kDa protein 1A CHEMBL5460	IC50	6.12	6.12	760.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.1	6.1	790.0	1
Salmon testes DNA CHEMBL612408	IC50	6.0	6.0	1000.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	5.96	5.96	1090.0	1
Heme CHEMBL4651321	IC50	5.92	5.92	1200.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.89	5.89	1300.0	1
Ebolavirus CHEMBL4434621	IC50	5.85	5.85	1400.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	5.81	5.81	1540.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	EC50	5.8	5.8	1600.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	5.75	5.75	1760.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.74	5.74	1830.0	1
5'-nucleotidase CHEMBL5957	IC50	5.73	5.73	1850.0	1
Macrophage migration inhibitory factor CHEMBL2085	Ki	5.71	5.71	1950.0	1
Squalene monooxygenase CHEMBL4241	IC50	5.7	5.7	2000.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	5.7	5.7	1980.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	5.66	5.66	2180.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.63	4.9	2320.0	2
Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899	IC50	5.62	5.62	2370.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Cmax	18000.0	nM	-
Cmax	32099.01	nM	-
F	1.0	%	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	19.0	nM	7.72	Inhibition of N-terminus hexa-histidine tagged-SARS-coV guanine-N7 methyltransfe...	33007557
Unchecked	Ki	=	20.0	nM	7.7	Inhibition of rat liver CK2	16610779
Unchecked	Ki	=	20.0	nM	7.7	Inhibition of rat liver CK2 by Lineweaver-Burke double reciprocal plot analysis	19414254
Casein kinase II subunit alpha	Ki	=	20.0	nM	7.7	Inhibition of CK2alpha (unknown origin)	31400711
Pyruvate kinase PKLR	IC50	=	32.0	nM	7.5	Inhibition of full length N-terminal His-tagged human PKL (2 to 543 residues) ex...	38471358
ADMET	Ki	=	37.0	nM	7.43	Reaction rate parameter value for phosphate with transfer with respect to ATP	7518523
Unchecked	IC50	=	40.0	nM	7.4	Inhibition of rat liver CK2	16610779
Unchecked	IC50	=	40.0	nM	7.4	Inhibition of CK2 in rat liver	18251491
Unchecked	IC50	=	40.0	nM	7.4	Inhibition of rat liver CK2 catalytic activity	19414254
Casein kinase II subunit alpha	IC50	=	40.0	nM	7.4	Inhibition of GST-fused human recombinant CK2alpha expressed in Escherichia coli...	19414254
Casein kinase II	IC50	=	40.0	nM	7.4	Inhibition of human recombinant CK2 expressed in Escherichia coli BL21(DE3) usin...	23711832
Casein kinase II	IC50	=	40.0	nM	7.4	Inhibition of human recombinant CK2a1/CK2b holoenzyme expressed in Escherichia c...	25272055
Casein kinase 2	IC50	=	40.0	nM	7.4	Inhibition of rat liver CK2 using RRRADDSDDDDD as substrate after 10 mins in pre...	-
5'-nucleotidase	IC50	=	40.0	nM	7.4	Inhibition of mouse CD73	33359608
DNA polymerase iota	IC50	=	62.0	nM	7.21	Inhibition of human recombinant DNA polymerase iota expressed in Baculovirus exp...	27362876
DNA polymerase eta	IC50	=	62.0	nM	7.21	Inhibition of recombinant human DNA polymerase eta expressed in baculovirus expr...	36621139
DNA polymerase eta	IC50	=	62.0	nM	7.21	Inhibition of human recombinant DNA polymerase eta expressed in Baculovirus expr...	27362876
ADMET	Ki	=	81.0	nM	7.09	Reaction rate parameter value for phosphate with transfer with respect to ATP	7518523
G-protein coupled receptor 35	IC50	=	100.0	nM	7.0	Desensitization of GPR35 receptor in human HT-29 cells assessed as inhibition of...	24900447
Plasmodium falciparum	IC50	=	105.0	nM	6.98	Antiplasmodial activity against Plasmodium falciparum Dd2	19015354

Literature References

PubMed	DOI	Target Context	# Activities
7518523	10.1021/jm00040a015	ADMET	22
19015351	10.1128/aac.00544-08	Plasmodium falciparum	14
19015354	10.1128/aac.01175-08	Plasmodium falciparum	12
19015354	10.1128/aac.01175-08	Plasmodium vinckei petteri	11
23185648	10.1021/ml300065z	Mus musculus	10
2413172	10.1021/np50040a016	Unchecked	10
19015351	10.1128/aac.00544-08	A549	8
19015354	10.1128/aac.01175-08	Mus musculus	8
21805983	10.1021/np200011a	Caenorhabditis elegans	8
23185648	10.1021/ml300065z	B16	7
24679441	10.1016/j.bmcl.2014.03.014	RAW264.7	7
19015351	10.1128/aac.00544-08	Unchecked	7
18333608	10.1021/jm701500e	Unchecked	6
31227364	10.1016/j.bmc.2019.06.020	Polypeptide N-acetylgalactosaminyltransferase 2	6
24900447	10.1021/ml2003058	G-protein coupled receptor 35	6
16610779	10.1021/jm060112m	NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)	4
19414254	10.1016/j.bmcl.2009.04.076	Unchecked	4
31563012	10.1016/j.ejmech.2019.111724	No relevant target	4
33691794	10.1186/s13148-021-01037-1	A549	4
-	10.1016/S0960-894X(01)80881-7	Escherichia coli	4

Data from ChEMBL 36 via Core Engine