Detailed information for compound 1476848

Basic information

Technical information
  • TDR Targets ID: 1476848
  • Name: 2-(2,3-dihydro-1H-inden-5-yl)-4,5-dimethoxyis oindole-1,3-dione
  • MW: 323.343 | Formula: C19H17NO4
  • H donors: 0 H acceptors: 2 LogP: 3.24 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)ccc2c1C(=O)N(C2=O)c1ccc2c(c1)CCC2
  • InChi: 1S/C19H17NO4/c1-23-15-9-8-14-16(17(15)24-2)19(22)20(18(14)21)13-7-6-11-4-3-5-12(11)10-13/h6-10H,3-5H2,1-2H3
  • InChiKey: SMSASGMFLGXVDO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-indan-5-yl-4,5-dimethoxy-isoindoline-1,3-dione
  • 2-(5-indanyl)-4,5-dimethoxyisoindoline-1,3-dione
  • 2-indan-5-yl-4,5-dimethoxy-isoindoline-1,3-quinone
  • 2-(2,3-dihydro-1H-inden-5-yl)-4,5-dimethoxy-isoindole-1,3-dione
  • Oprea1_414298
  • 2-(2,3-dihydro-1H-inden-5-yl)-4,5-dimethoxy-1H-isoindole-1,3(2H)-dione
  • MLS000088609
  • SMR000072601
  • ZINC00465547
  • Oprea1_200118

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 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
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major 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
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans 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 donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
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
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
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
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 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 japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans 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 japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans 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
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus L lactate dehydrogenase B chain 0.0137 0.9354 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.3016 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4012 1
Echinococcus granulosus lactate dehydrogenase a 0.0137 0.9354 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0053 0.23 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.23 0.7628
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.3016 0.1014
Toxoplasma gondii lactate dehydrogenase LDH1 0.0137 0.9354 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.4012 0.2427
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0053 0.23 0.7628
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.23 0.7628
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Plasmodium vivax lactate dehydrogenase 0.0137 0.9354 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0137 0.9354 1
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.3016 0.1014
Brugia malayi MAP kinase sur-1 0.0062 0.3016 0.0929
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0137 0.9354 0.5
Plasmodium vivax malate dehydrogenase, putative 0.0137 0.9354 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3016 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.4012 0.2427
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.3016 1
Entamoeba histolytica malate dehydrogenase, putative 0.0137 0.9354 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.23 0.7628
Echinococcus multilocularis lactate dehydrogenase a 0.0137 0.9354 1
Toxoplasma gondii malate dehydrogenase MDH 0.0137 0.9354 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.23 0.7628
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.3016 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.3016 0.1014
Leishmania major malate dehydrogenase, putative 0.0137 0.9354 1
Schistosoma mansoni malate dehydrogenase 0.0137 0.9354 1
Echinococcus multilocularis lactate dehydrogenase a 0.0137 0.9354 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.3016 0.1014
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.23 0.7628
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3016 1
Schistosoma mansoni L-lactate dehydrogenase 0.0137 0.9354 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.23 0.7628
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.4012 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.3016 0.0929
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.4012 0.2427
Toxoplasma gondii lactate dehydrogenase LDH2 0.0137 0.9354 1
Brugia malayi lactate dehydrogenase. 0.0137 0.9354 0.9161
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.3016 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.4012 0.1573
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.23 0.7628
Echinococcus multilocularis L lactate dehydrogenase 0.0083 0.4868 0.3641
Echinococcus granulosus L lactate dehydrogenase 0.0083 0.4868 0.3641
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0053 0.23 0.7628
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3016 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.23 0.7628
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.4012 0.2427
Loa Loa (eye worm) hypothetical protein 0.0137 0.9354 0.9161
Plasmodium falciparum L-lactate dehydrogenase 0.0137 0.9354 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0053 0.23 0.7628
Echinococcus multilocularis lactate dehydrogenase protein 0.0137 0.9354 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.23 0.7628
Chlamydia trachomatis malate dehydrogenase 0.0053 0.23 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0137 0.9354 1
Echinococcus granulosus lactate dehydrogenase protein 0.0137 0.9354 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.3016 0.1014
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.3016 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.4012 0.2427
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.3016 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.23 0.7628
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0053 0.23 0.7628
Trypanosoma brucei protein kinase, putative 0.0062 0.3016 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3016 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4012 1
Echinococcus granulosus lactate dehydrogenase a 0.0137 0.9354 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.3016 0.1014
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.23 0.7628
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4012 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0053 0.23 0.7628
Plasmodium falciparum malate dehydrogenase 0.0137 0.9354 1
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.3016 0.1014

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 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) 4.4668 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 112.2018 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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