Detailed information for compound 1325551

Basic information

Technical information
  • TDR Targets ID: 1325551
  • Name: 5-[(3-methylbenzoyl)amino]-2-[4-(2-morpholin- 4-ylethyl)piperidin-1-yl]benzoic acid
  • MW: 451.558 | Formula: C26H33N3O4
  • H donors: 2 H acceptors: 3 LogP: 1.26 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)C(=O)Nc1ccc(c(c1)C(=O)O)N1CCC(CC1)CCN1CCOCC1
  • InChi: 1S/C26H33N3O4/c1-19-3-2-4-21(17-19)25(30)27-22-5-6-24(23(18-22)26(31)32)29-11-8-20(9-12-29)7-10-28-13-15-33-16-14-28/h2-6,17-18,20H,7-16H2,1H3,(H,27,30)(H,31,32)
  • InChiKey: HIWNQFVIWYGQEY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(3-methylbenzoyl)amino]-2-[4-(2-morpholinoethyl)-1-piperidyl]benzoic acid
  • 5-[[(3-methylphenyl)-oxomethyl]amino]-2-[4-(2-morpholinoethyl)-1-piperidinyl]benzoic acid
  • 5-[(3-methylphenyl)carbonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid
  • G889-1166
  • NCGC00137642-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Starlite/ChEMBL No references
Trypanosoma brucei phosphoglycerate kinase Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Trypanosoma brucei gambiense phosphoglycerate kinase, putative No references
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126776 All targets in OG5_126776
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania infantum ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Treponema pallidum phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma japonicum ko:K00850 6-phosphofructokinase [EC2.7.1.11], putative Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus granulosus 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans hypothetical protein Get druggable targets OG5_126758 All targets in OG5_126758
Plasmodium falciparum phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania infantum phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk Get druggable targets OG5_126776 All targets in OG5_126776
Toxoplasma gondii phosphoglycerate kinase PGKI Get druggable targets OG5_126776 All targets in OG5_126776
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma japonicum ko:K00927 phosphoglycerate kinase [EC2.7.2.3], putative Get druggable targets OG5_126776 All targets in OG5_126776
Candida albicans 3-phosphoglycerate kinase similar to S. cerevisiae PGK1 (YCR012W) Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma congolense phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania major phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania mexicana phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Neospora caninum Phosphoglycerate kinase (EC 2.7.2.3), related Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania braziliensis PGKC, phosphoglycerate kinase C Get druggable targets OG5_126776 All targets in OG5_126776
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania donovani phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Loa Loa (eye worm) phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania major phosphoglycerate kinase B, cytosolic Get druggable targets OG5_126776 All targets in OG5_126776
Toxoplasma gondii phosphoglycerate kinase PGKII Get druggable targets OG5_126776 All targets in OG5_126776
Entamoeba histolytica phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Chlamydia trachomatis phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma mansoni phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma congolense ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania infantum phosphoglycerate kinase B, cytosolic Get druggable targets OG5_126776 All targets in OG5_126776
Echinococcus granulosus phosphoglycerate kinase 1 Get druggable targets OG5_126776 All targets in OG5_126776
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma congolense phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) Get druggable targets OG5_126758 All targets in OG5_126758
Theileria parva phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma congolense phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania donovani ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis phosphoglycerate kinase 1 Get druggable targets OG5_126776 All targets in OG5_126776
Echinococcus multilocularis 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Plasmodium yoelii phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma mansoni phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania braziliensis ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Cryptosporidium parvum phosphoglycerate kinase 1 Get druggable targets OG5_126776 All targets in OG5_126776
Mycobacterium ulcerans 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Giardia lamblia Phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium leprae Probable phosphoglycerate kinase Pgk Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma cruzi phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Candida albicans 3-phosphoglycerate kinase similar to S. cerevisiae PGK1 (YCR012W) Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania major ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Plasmodium knowlesi phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Cryptosporidium hominis phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Plasmodium vivax phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania mexicana phosphoglycerate kinase B, cytosolic Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Babesia bovis phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei gambiense phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei gambiense phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Neospora caninum hypothetical protein Get druggable targets OG5_126776 All targets in OG5_126776
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma brucei phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi Phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania mexicana 6-phospho-1-fructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma cruzi phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Plasmodium berghei phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Mycobacterium ulcerans phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei phosphoglycerate kinase 0.0206 0.642 1
Mycobacterium ulcerans phosphoglycerate kinase 0.0206 0.642 1
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.3616 0.5633
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.3616 0.5633
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0206 0.642 1
Echinococcus multilocularis phosphoglycerate kinase 1 0.0206 0.642 0.4392
Brugia malayi Phosphoglycerate kinase 0.0206 0.642 0.5784
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0206 0.642 1
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0206 0.642 1
Schistosoma mansoni phosphoglycerate kinase 0.0206 0.642 1
Chlamydia trachomatis phosphoglycerate kinase 0.0206 0.642 1
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0206 0.642 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.3616 0.4291
Plasmodium falciparum phosphoglycerate kinase 0.0206 0.642 0.642
Brugia malayi 6-phosphofructokinase 0.0131 0.3616 0.2482
Giardia lamblia Phosphoglycerate kinase 0.0206 0.642 1
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0206 0.642 0.642
Brugia malayi 6-phosphofructokinase 0.0131 0.3616 0.2482
Brugia malayi phosphofructokinase 0.0131 0.3616 0.2482
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.3616 0.5633
Plasmodium vivax phosphoglycerate kinase, putative 0.0206 0.642 0.642
Loa Loa (eye worm) choline/ethanolamine kinase 0.03 1 1
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0206 0.642 1
Plasmodium vivax choline kinase, putative 0.03 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.3616 0.5633
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0206 0.642 1
Toxoplasma gondii phosphotransferase enzyme family protein 0.03 1 1
Echinococcus multilocularis choline:ethanolamine kinase 0.03 1 1
Schistosoma mansoni phosphoglycerate kinase 0.0206 0.642 1
Echinococcus granulosus phosphoglycerate kinase 1 0.0206 0.642 0.4392
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.3616 0.5633
Plasmodium falciparum choline kinase 0.03 1 1
Trypanosoma brucei phosphoglycerate kinase 0.0206 0.642 1
Echinococcus granulosus choline:ethanolamine kinase 0.03 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.3616 0.5633
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0206 0.642 0.642
Treponema pallidum phosphoglycerate kinase 0.0206 0.642 1
Entamoeba histolytica phosphoglycerate kinase, putative 0.0206 0.642 1
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.3616 0.4291
Leishmania major phosphoglycerate kinase C, glycosomal 0.0206 0.642 1
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.3616 0.5633
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0206 0.642 0.5
Loa Loa (eye worm) hypothetical protein 0.0206 0.642 0.4392
Leishmania major phosphoglycerate kinase B, cytosolic 0.0206 0.642 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0131 0.3616 0.5633
Leishmania major ATP-dependent phosphofructokinase 0.0131 0.3616 0.4291

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8526 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) 7.9433 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Phosphoglycerate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.9441 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 37.6858 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485290, AID485312, AID504464, AID504474] 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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