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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 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 0.962
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.951
CHEMBL3997 Insulin-like growth factor binding protein 3 Homo sapiens 0.853
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 0.775
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.756
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.581
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 0.464
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.402
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.380
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 0.286



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 0.989
CHEMBL2980 Arachidonate 5-lipoxygenase Bos taurus 0.741
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.729
CHEMBL3997 Insulin-like growth factor binding protein 3 Homo sapiens 0.711
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 0.669
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.651
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.565
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.547
CHEMBL4860 Apoptosis regulator Bcl-2 Homo sapiens 0.487
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.460
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.447
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.406
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.379
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 0.342
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.239
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.237
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.216
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.207

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
BindinDB 50085536
ChEBI 30778
eMolecules 493996
FDA SRS 632XD903SP
Guide to Pharmacology 5549
Human Metabolome Database HMDB05807
IBM Patent System 7DFE06658166EB9B1202931A17866020
IBM Patents EP0987123B1 US7578299 US20090163354 US7622563 WO1997048403A1 US7579308 US5713966 EP1503733A1 EP1759305B1 US20060194226 US20020166477 US20100123367 US7740966 US7575982 EP1841663A1 US20050082543 US20060275840 US20090269868 US20080089946 US20090053378 EP1153101B1 US6171767 US20040265666 US7723441 US7710620 EP2229704A1 US4971918 US6746807 US20100291459 WO2006128032A3 US7306814 US6534033 EP1482572A1 US20020051761 US4701546 EP0785952A1 EP1666174A2 EP2001682A1 WO1997003021A1 EP0402774A1 WO2001072318A1 EP1957041B1 US6987111 US20090107520 WO1999022728A1 EP0559228B1 WO2010077077A1 EP1333851B1 US20080020447 WO2003039261A1 EP0903645B1 US20030186933 EP2170315A1 US20070228614 WO2007116194A1 WO2006079731A2 US20050031763 EP0569950B1 US6306594 EP1495167A1 US20060276339 WO2008093194A1 EP1923934A1 US20080125350 EP1842251A2 WO2010118367A2 EP1284440A1 WO2008136865A9 WO2006079708A1 US20080003300 WO2005077343A2 US6645631 US20020177088 US20050214612 US4468374 EP0764878B1 US6207842 EP1050555A1 US5783737 US6720432 EP0704318A1 US6399397 US6068862 US20030203942 US4546068 WO2002020880A1 US20100292336 EP1482549A1 WO1991018508A1 US5314759 EP1200371B1 US4077911 EP1651200A1 WO2006014155A1 US6570034 WO2007025177A2 US20040158068 US5492805 EP1814517B1 EP0721146A3
KEGG Ligand C01424
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
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