Detailed information for compound 1313520

Basic information

Technical information
  • TDR Targets ID: 1313520
  • Name: [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-meth ylpyrazine-2-carboxylate
  • MW: 297.309 | Formula: C16H15N3O3
  • H donors: 0 H acceptors: 4 LogP: 1.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ncc(nc1)C(=O)OCC(=O)N1CCc2c1cccc2
  • InChi: 1S/C16H15N3O3/c1-11-8-18-13(9-17-11)16(21)22-10-15(20)19-7-6-12-4-2-3-5-14(12)19/h2-5,8-9H,6-7,10H2,1H3
  • InChiKey: MHELTQBWMLRZJY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-indolin-1-yl-2-oxo-ethyl) 5-methylpyrazine-2-carboxylate
  • 5-methyl-2-pyrazinecarboxylic acid [2-(1-indolinyl)-2-oxoethyl] ester
  • 5-methylpyrazinic acid (2-indolin-1-yl-2-keto-ethyl) ester
  • [2-(2,3-dihydroindol-1-yl)-2-oxo-ethyl] 5-methylpyrazine-2-carboxylate
  • T0506-1061
  • Oprea1_037504
  • MLS001017351
  • SMR000353618
  • ZINC03226457

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii 6-phosphofructokinase 0.0032 0.001 0.001
Schistosoma mansoni 6-phosphofructokinase 0.0119 0.0255 0.0607
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0421 0.1101 1
Leishmania major ATP-dependent phosphofructokinase 0.0119 0.0255 0.0255
Brugia malayi hypothetical protein 0.0134 0.0295 0.0295
Leishmania major C-8 sterol isomerase-like protein 0.0421 0.1101 0.1101
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0032 0.001 0.001
Trichomonas vaginalis phosphofructokinase, putative 0.0119 0.0255 0.0255
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0119 0.0255 0.2315
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0032 0.001 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.0524 0.0524
Plasmodium vivax 6-phosphofructokinase, putative 0.0032 0.001 0.001
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.001 0.001
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0032 0.001 0.001
Plasmodium vivax 6-phosphofructokinase, putative 0.0032 0.001 0.001
Trichomonas vaginalis phosphofructokinase, putative 0.0119 0.0255 0.0255
Entamoeba histolytica phosphofructokinase, putative 0.0119 0.0255 0.0255
Brugia malayi phosphofructokinase 0.0119 0.0255 0.0255
Trichomonas vaginalis phosphofructokinase, putative 0.0119 0.0255 0.0255
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1532 0.422 0.422
Schistosoma mansoni 6-phosphofructokinase 0.0119 0.0255 0.0607
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.001 0.001
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0125 0.0125
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.2258 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0119 0.0255 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0032 0.001 0.001
Trypanosoma brucei C-8 sterol isomerase, putative 0.0421 0.1101 1
Echinococcus multilocularis 6 phosphofructokinase 0.0119 0.0255 0.1129
Loa Loa (eye worm) 6-phosphofructokinase 0.0119 0.0255 0.0255
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1532 0.422 0.422
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.2258 1
Loa Loa (eye worm) phosphofructokinase 0.0119 0.0255 0.0255
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0125 0.0556
Brugia malayi 6-phosphofructokinase 0.0119 0.0255 0.0255
Trichomonas vaginalis phosphofructokinase, putative 0.0119 0.0255 0.0255
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0032 0.001 0.001
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0032 0.001 0.001
Brugia malayi 6-phosphofructokinase 0.0119 0.0255 0.0255
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.001 0.001
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0125 0.0556
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0119 0.0255 0.5
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0032 0.001 0.001
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.001 0.001
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0421 0.1101 0.1101
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.001 0.001
Entamoeba histolytica phosphofructokinase, putative 0.0119 0.0255 0.0255
Toxoplasma gondii phosphofructokinase PFKII 0.0032 0.001 0.001
Echinococcus granulosus 6 phosphofructokinase 0.0119 0.0255 0.1129
Loa Loa (eye worm) hypothetical protein 0.0349 0.0898 0.0898
Loa Loa (eye worm) hypothetical protein 0.0421 0.1101 0.1101
Loa Loa (eye worm) 6-phosphofructokinase 0.0119 0.0255 0.0255
Entamoeba histolytica phosphofructokinase, putative 0.0119 0.0255 0.0255
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0032 0.001 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.001 0.001
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0119 0.0255 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.2258 1
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0119 0.0255 0.2315
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0125 0.0125
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0119 0.0255 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 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 (binding) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference

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.
 
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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