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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 GALLIC ACID | Gallate
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
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.959
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.944
CHEMBL3997 Insulin-like growth factor binding protein 3 Homo sapiens 0.836
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.795
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 0.741
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 0.713
CHEMBL3649 Xanthine dehydrogenase Bos taurus 0.670
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.567
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.502
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.445
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.443
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.438
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 0.260
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.237
CHEMBL4860 Apoptosis regulator Bcl-2 Homo sapiens 0.222
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 0.214



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 0.988
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.902
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.901
CHEMBL3649 Xanthine dehydrogenase Bos taurus 0.844
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.802
CHEMBL2980 Arachidonate 5-lipoxygenase Bos taurus 0.726
CHEMBL3997 Insulin-like growth factor binding protein 3 Homo sapiens 0.695
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 0.688
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 0.606
CHEMBL4860 Apoptosis regulator Bcl-2 Homo sapiens 0.585
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.557
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.540
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.448
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.447
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.434
CHEMBL5697 Egl nine homolog 1 Homo sapiens 0.429
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 0.422
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.393
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.374

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
170.1 170.0215 0.73 1 97.99 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 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 0.47

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
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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