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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL288114
CHEMBL288114
Compound Name GALLIC ACID
ChEMBL Synonyms Gallate | Gallic acid
Max Phase 2
Trade Names
Molecular Formula C7H6O5

Additional synonyms for CHEMBL288114 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(O)c(O)c(O)c1
Standard InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H, ...
Download InChI
Standard InChI Key LNTHITQWFMADLM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL288114

Molecule Features

CHEMBL288114 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

Clinical Data

ClinicalTrials.gov GALLIC ACID
The Cochrane Collaboration GALLIC 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 CHEMBL288114. 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
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 0.950
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.949
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.934
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.882
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.842
CHEMBL3997 Insulin-like growth factor binding protein 3 Homo sapiens 0.816
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.748
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 0.658
CHEMBL3649 Xanthine dehydrogenase Bos taurus 0.633
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.627
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.606
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 0.529
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.501
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.454
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.413
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.403
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.265
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 0.234



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.996
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.990
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.971
CHEMBL3649 Xanthine dehydrogenase Bos taurus 0.956
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.955
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 0.941
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.914
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.906
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.892
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 0.823
CHEMBL3194 Transthyretin Homo sapiens 0.740
CHEMBL2980 Arachidonate 5-lipoxygenase Bos taurus 0.703
CHEMBL3997 Insulin-like growth factor binding protein 3 Homo sapiens 0.672
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.541
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.511
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.508
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.495
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 0.486
CHEMBL4860 Apoptosis regulator Bcl-2 Homo sapiens 0.481
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.481

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
170.1 170.0215 0.5 1 97.99 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.33 - .53 -2.46 1 12 0.46

Structural Alerts

There are 5 structural alerts for CHEMBL288114. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LNTHITQWFMADLM-UHFFFAOYSA-N
PubChem SID: 144204640 SID: 144209713 SID: 170465633 SID: 17389871 SID: 26747307
Wikipedia Gallic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL288114



ACToR 149-91-7
BindingDB 50085536
Brenda 5104 1973 764 4477
ChEBI 30778
ChemicalBook CB0158671
eMolecules 493996
EPA CompTox Dashboard DTXSID0020650
FDA SRS 632XD903SP
Guide to Pharmacology 5549
Human Metabolome Database HMDB0005807
IBM Patent System 7DFE06658166EB9B1202931A17866020
KEGG Ligand C01424
LINCS LSM-37191
Mcule MCULE-1552954312
Metabolights MTBLC30778
MolPort MolPort-000-881-260
Nikkaji J7.408J J3.065.593A
NMRShiftDB 20040802
PDBe GDE
PubChem 370
PubChem: Drugs of the Future 12015396
PubChem: Thomson Pharma 15219485
SureChEMBL SCHEMBL15012
ZINC ZINC000000001504

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