Detailed information for compound 339311

Basic information

Technical information
  • TDR Targets ID: 339311
  • Name: 2-[[3-(3-carboxyphenoxy)benzoyl]amino]benzoic acid
  • MW: 377.347 | Formula: C21H15NO6
  • H donors: 3 H acceptors: 5 LogP: 3.89 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1)Oc1cccc(c1)C(=O)O)Nc1ccccc1C(=O)O
  • InChi: 1S/C21H15NO6/c23-19(22-18-10-2-1-9-17(18)21(26)27)13-5-3-7-15(11-13)28-16-8-4-6-14(12-16)20(24)25/h1-12H,(H,22,23)(H,24,25)(H,26,27)
  • InChiKey: YRYPYMNMXARWCM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[[3-(3-carboxyphenoxy)phenyl]-oxomethyl]amino]benzoic acid
  • 2-[[3-(3-carboxyphenoxy)phenyl]carbonylamino]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Enterococcus faecalis (strain ATCC 700802 / V583) Beta-ketoacyl-ACP synthase III Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium falciparum beta-ketoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium berghei apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans beta-ketoacyl synthase-like protein Get druggable targets OG5_129509 All targets in OG5_129509
Neospora caninum 3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium knowlesi beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Chlamydia trachomatis oxoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K01641 hydroxymethylglutaryl-CoA synthase [EC2.3.3.10], putative Beta-ketoacyl-ACP synthase III   321 aa 271 aa 22.1 %
Mycobacterium tuberculosis Conserved hypothetical protein Beta-ketoacyl-ACP synthase III   321 aa 310 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni inositol monophosphatase 0.0041 0.0663 0.496
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.0663 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0663 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1337 0.0722
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0892 0.1315
Entamoeba histolytica fatty acid elongase, putative 0.005 0.089 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0383 1 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.1337 0.1972
Schistosoma mansoni inositol monophosphatase 0.0041 0.0663 0.496
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0892 0.6668
Entamoeba histolytica fatty acid elongase, putative 0.005 0.089 1
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.1337 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0892 0.1315
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0892 0.1315
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0383 1 1
Brugia malayi Inositol-1 0.0041 0.0663 0.0978
Entamoeba histolytica fatty acid elongase, putative 0.005 0.089 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0663 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.1337 0.0838
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0892 0.6668
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0383 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1337 1
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0663 0.0978
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0663 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0892 0.1315
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0383 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1014 0.1495
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.1337 0.1972
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0545 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0892 0.1315
Loa Loa (eye worm) hypothetical protein 0.0054 0.1014 0.1495
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.101 0.1489
Echinococcus multilocularis survival motor neuron protein 1 0.0265 0.6783 1
Schistosoma mansoni survival motor neuron protein 0.0054 0.101 0.7551
Entamoeba histolytica fatty acid elongase, putative 0.005 0.089 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0892 0.6668
Loa Loa (eye worm) hypothetical protein 0.0265 0.6783 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1337 0.0722
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0663 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.0545 0.4073
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0383 1 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.1337 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1014 0.1495
Entamoeba histolytica fatty acid elongase, putative 0.005 0.089 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0545 0.0803
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1014 0.1495
Schistosoma mansoni hypothetical protein 0.0054 0.101 0.7551
Brugia malayi hypothetical protein 0.0265 0.6783 1
Loa Loa (eye worm) inositol-1 0.0041 0.0663 0.0978
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1337 1
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0663 0.0978
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0663 0.5
Onchocerca volvulus 0.0054 0.101 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0545 0.0803
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0265 0.6783 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0892 0.1315
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1337 0.0722

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.432 Inhibition of Enterococcus faecalis FabH by FabD/FabH coupled assay ChEMBL. 17707951
IC50 (binding) = 3.7 uM Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III ChEMBL. 15743201
IC50 (binding) = 3.7 uM Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III ChEMBL. 15743201

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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