ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL288114
CHEMBL288114
Compound Name GALLIC ACID
ChEMBL Synonyms Gallate | Gallic Acid
Max Phase 0
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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL288114

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 0.958
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.945
CHEMBL3997 Insulin-like growth factor binding protein 3 Homo sapiens 0.838
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 0.754
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.734
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.565
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.448
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 0.435
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.375
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 0.264



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
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.902
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.800
CHEMBL2980 Arachidonate 5-lipoxygenase Bos taurus 0.724
CHEMBL3997 Insulin-like growth factor binding protein 3 Homo sapiens 0.694
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 0.649
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.544
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.525
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.470
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.428
CHEMBL4860 Apoptosis regulator Bcl-2 Homo sapiens 0.391
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.389
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 0.379
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 0.323
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.323
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.256
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.213
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.203
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.201

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

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
ChEBI 30778
eMolecules 493996
FDA SRS 632XD903SP
Guide to Pharmacology 5549
Human Metabolome Database HMDB05807
IBM Patent System 7DFE06658166EB9B1202931A17866020
KEGG Ligand C01424
LINCS LSM-37191
Mcule MCULE-1552954312
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

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