ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL6246
CHEMBL6246
Compound Name ELLAGIC ACID
ChEMBL Synonyms ELLAGIC ACID | BENZOARIC ACID
Max Phase 2
Trade Names
Molecular Formula C14H6O8

Additional synonyms for CHEMBL6246 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34
Standard InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16 ...
Download InChI
Standard InChI Key AFSDNFLWKVMVRB-UHFFFAOYSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL6246

Molecule Features

CHEMBL6246 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Lymphoma, FollicularD008224EFO:0000096neoplasm of mature B-cells2ClinicalTrials

Clinical Data

ClinicalTrials.gov ELLAGIC ACID
The Cochrane Collaboration ELLAGIC ACID

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL6246. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 1.000
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 1.000
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 1.000
CHEMBL3623 Quinone reductase 1) Homo sapiens 1.000
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.998
CHEMBL242 Estrogen receptor beta Homo sapiens 0.985
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.981
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.955
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.954
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.953
CHEMBL2916 Telomerase reverse transcriptase Homo sapiens 0.859
CHEMBL2023 Catechol O-methyltransferase Homo sapiens 0.730
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.636
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.580
CHEMBL3142 DNA-dependent protein kinase Homo sapiens 0.486
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.294
CHEMBL1929 Xanthine dehydrogenase Homo sapiens 0.246
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.220



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 1.000
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 1.000
CHEMBL3623 Quinone reductase 1) Homo sapiens 1.000
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 1.000
CHEMBL5189 Sialidase Clostridium perfringens 1.000
CHEMBL1929 Xanthine dehydrogenase Homo sapiens 0.999
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.998
CHEMBL5939 Endoplasmic reticulum aminopeptidase 1 Homo sapiens 0.991
CHEMBL2916 Telomerase reverse transcriptase Homo sapiens 0.990
CHEMBL242 Estrogen receptor beta Homo sapiens 0.979
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 0.965
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.953
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.928
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.919
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.905
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.900
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.881
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.857
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.835

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
302.2 302.0063 1.31 0 141.34 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.02 - .24 -3.38 4 22 0.22

Structural Alerts

There are 4 structural alerts for CHEMBL6246. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AFSDNFLWKVMVRB-UHFFFAOYSA-N
PubChem SID: 104171339 SID: 11113162 SID: 124882875 SID: 124882878 SID: 144204356 SID: 170466649 SID: 26514067 SID: 26748644 SID: 26748645 SID: 26753737 SID: 477072 SID: 50123014 SID: 8139882
Wikipedia Ellagic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL6246



ACToR 476-66-4
BindingDB 4078
Brenda 1279
ChEBI 4775
ChemicalBook CB6214708
DrugBank DB08846
eMolecules 509332
EPA CompTox Dashboard DTXSID2020557
FDA SRS 19YRN3ZS9P
Human Metabolome Database HMDB0002899
IBM Patent System FF1BC63F5F1F03C704D3C98A9751BD5B
KEGG Ligand C10788
LINCS LSM-36455
Mcule MCULE-2894256306
Metabolights MTBLC4775
MolPort MolPort-000-861-050
Nikkaji J5.977C
PDBe REF
PubChem 5281855
PubChem: Drugs of the Future 12013687
PubChem: Thomson Pharma 14922989
Selleck Ellagic-acid
SureChEMBL SCHEMBL20429
ZINC ZINC000003872446

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/AFSDNFLWKVMVRB-UHFFFAOYSA-N spacer
spacer