Detailed information for compound 776936

Basic information

Technical information
  • TDR Targets ID: 776936
  • Name: 1,7-dimethylindole-2,3-dione
  • MW: 175.184 | Formula: C10H9NO2
  • H donors: 0 H acceptors: 2 LogP: 1.26 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(C)c2c(C1=O)cccc2C
  • InChi: 1S/C10H9NO2/c1-6-4-3-5-7-8(6)11(2)10(13)9(7)12/h3-5H,1-2H3
  • InChiKey: UVIBNQOZLYICJH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,7-dimethylindoline-2,3-dione
  • 1,7-dimethylisatin
  • ZERO/005671
  • 1,7-dimethyl-1H-indole-2,3-dione
  • MLS000724337
  • SMR000305931
  • ZINC03183190
  • EU-0046410

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase 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
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 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
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
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0622 0.1126
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0136
Schistosoma mansoni serine/threonine kinase 0.0272 0.5463 0.546
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1411 0.1405
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0136
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0378 0.037
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1411 0.1405
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0005 0.0008 0.0014
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0133 0.023
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0378 0.2637
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0136
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1411 0.1405
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0136
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1411 1
Brugia malayi Kinase associated domain 1 family protein 0.009 0.175 0.3193
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.0272 0.5463 1
Schistosoma mansoni cpg binding protein 0.0035 0.0622 0.0615
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0136
Schistosoma mansoni hypothetical protein 0.0494 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0182 0.3627 0.664
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0378 0.0691
Brugia malayi Protein kinase domain containing protein 0.0272 0.5463 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0378 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.009 0.0082
Trichomonas vaginalis CAMK family protein kinase 0.0182 0.3627 0.664
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0091 0.1764 0.1757
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0005 0.0008 0.0014
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0378 0.0678
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0091 0.1764 0.1757
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1411 1
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0008 0.0014
Toxoplasma gondii exonuclease III APE 0.0023 0.0378 0.2637
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0091 0.1764 0.1757
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.0182 0.3627 0.3623
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0005 0.0008 0.0014
Loa Loa (eye worm) hypothetical protein 0.009 0.175 0.3193
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0015 0.0008
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0378 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0136
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1411 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0378 1
Schistosoma mansoni ap endonuclease 0.0023 0.0378 0.037
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.009 0.0082
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.1764 0.1757
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 0.0136
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.009 0.0082
Echinococcus multilocularis cpg binding protein 0.0037 0.0662 0.0655
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0136
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0378 1
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.0182 0.3627 0.3623
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1411 0.1405
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0136
Echinococcus multilocularis calcium activated potassium channel 0.0091 0.1764 0.1757
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0136
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0378 0.2637
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.1764 0.1757
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.013 0.0225
Schistosoma mansoni hypothetical protein 0.009 0.175 0.1744
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0378 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.1764 0.1757
Brugia malayi CXXC zinc finger family protein 0.0035 0.0622 0.1126
Schistosoma mansoni ap endonuclease 0.0023 0.0378 0.037
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1256 0.8891
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 0.0136
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0378 0.0678
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0126
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0655
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.1764 0.1757
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0655
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1416 0.141
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0136
Schistosoma mansoni hypothetical protein 0.009 0.175 0.1744
Trichomonas vaginalis helicase, putative 0.0008 0.0074 0.0136
Trichomonas vaginalis CAMK family protein kinase 0.0272 0.5463 1
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.1764 0.1757
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0378 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0378 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0378 1
Echinococcus granulosus cpg binding protein 0.0037 0.0662 0.0655
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0008 0.0014
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0378 0.037
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0126
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0136
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1411 1
Echinococcus multilocularis hypothetical protein 0.009 0.175 0.1744
Trichomonas vaginalis Phospholipase C precursor, putative 0.0005 0.0008 0.0014
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0091 0.1764 0.1757
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0005 0.0008 0.0014
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0136
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0008 0.0014
Echinococcus granulosus calcium activated potassium channel 0.0091 0.1764 0.1757
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0136
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0136
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0378 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1411 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1411 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0136
Onchocerca volvulus 0.0035 0.0622 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.009 0.0082
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0005 0.0008 0.0014
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.009 0.0082
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0378 0.0691

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.7783 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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