Detailed information for compound 1431825

Basic information

Technical information
  • TDR Targets ID: 1431825
  • Name: 5-hydroxy-2-[(3-methylbenzoyl)amino]benzoic a cid
  • MW: 271.268 | Formula: C15H13NO4
  • H donors: 3 H acceptors: 4 LogP: 2.84 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(c(c1)C(=O)O)NC(=O)c1cccc(c1)C
  • InChi: 1S/C15H13NO4/c1-9-3-2-4-10(7-9)14(18)16-13-6-5-11(17)8-12(13)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20)
  • InChiKey: SVCYDIQFYLNSGO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-hydroxy-2-[[(3-methylphenyl)-oxomethyl]amino]benzoic acid
  • 5-hydroxy-2-[(3-methylphenyl)carbonylamino]benzoic acid
  • MLS000661156
  • SMR000299603
  • STK223822

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Leishmania mexicana pyruvate kinase, putative Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyruvate kinase pyruvate kinase, putative 498 aa 515 aa 27.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.006 0.0676 1
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.006 0.0676 1
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0659 0.9152 1
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.006 0.0676 1
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.0397 0.499
Echinococcus multilocularis pyruvate kinase 0.004 0.0397 0.499
Onchocerca volvulus Putative fad oxidoreductase 0.006 0.0676 1
Schistosoma mansoni d-amino acid oxidase 0.0719 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0676 0.0461
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.006 0.0676 1
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.006 0.0676 1
Brugia malayi MH2 domain containing protein 0.0144 0.1866 1
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.006 0.0676 1
Mycobacterium leprae Possible thiamine biosynthesis oxidoreductase ThiO 0.006 0.0676 0.029
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.006 0.0676 1
Leishmania major hypothetical protein, conserved 0.006 0.0676 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.0397 0.2129
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.006 0.0676 1
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.006 0.0676 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.006 0.0676 1
Brugia malayi cDNA sequence BC016226 0.006 0.0676 0.362
Schistosoma mansoni fad oxidoreductase 0.006 0.0676 0.0562
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.006 0.0676 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0676 0.0461
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.006 0.0676 0.0562
Brugia malayi RE18450p 0.006 0.0676 0.362
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.006 0.0676 1
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0397 0.5
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.006 0.0676 1
Schistosoma mansoni pyruvate kinase 0.004 0.0397 0.0281
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.006 0.0676 0.362
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase GlpD2 0.006 0.0676 0.029
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.0397 0.2129
Loa Loa (eye worm) hypothetical protein 0.004 0.0397 0.0176
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.006 0.0676 1
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.006 0.0676 0.0461
Plasmodium vivax pyruvate kinase, putative 0.004 0.0397 0.499
Giardia lamblia Pyruvate kinase 0.004 0.0397 0.499
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.006 0.0676 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.006 0.0676 1
Chlamydia trachomatis D-amino acid dehydrogenase 0.006 0.0676 1
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase 0.006 0.0676 0.029
Toxoplasma gondii hypothetical protein 0.006 0.0676 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0719 1 1
Schistosoma mansoni fad oxidoreductase 0.006 0.0676 0.0562
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0397 0.5
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.006 0.0676 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.006 0.0676 0.029
Echinococcus granulosus pyruvate kinase 0.004 0.0397 0.499
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.006 0.0676 0.0562
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.006 0.0676 1
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0719 1 1
Schistosoma mansoni NAD dehydrogenase 0.006 0.0676 0.0562
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.006 0.0676 1
Echinococcus granulosus pyruvate kinase 0.004 0.0397 0.499
Leishmania major hypothetical protein, conserved 0.006 0.0676 1
Mycobacterium tuberculosis Possible thiamine biosynthesis oxidoreductase ThiO 0.006 0.0676 0.0318
Echinococcus multilocularis pyruvate kinase 0.004 0.0397 0.499
Echinococcus multilocularis pyruvate kinase 0.0032 0.0277 0.283
Plasmodium falciparum pyruvate kinase 0.004 0.0397 0.499
Loa Loa (eye worm) pyruvate kinase 0.004 0.0397 0.0176
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1866 0.1679
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.006 0.0676 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1866 0.1679
Loa Loa (eye worm) pyruvate kinase 0.004 0.0397 0.0176
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.006 0.0676 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0676 0.0461
Mycobacterium ulcerans thiamine biosynthesis oxidoreductase ThiO 0.006 0.0676 0.029
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.006 0.0676 0.362
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.006 0.0676 1
Mycobacterium leprae Probable cholesterol oxidase precursor ChoD (cholesterol-O2 oxidoreductase) 0.006 0.0676 0.029
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.006 0.0676 1
Schistosoma mansoni pyruvate kinase 0.004 0.0397 0.0281
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.006 0.0676 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.0397 0.0176
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.006 0.0676 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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