Detailed information for compound 1334260

Basic information

Technical information
  • TDR Targets ID: 1334260
  • Name: 2-(1,3-dioxoisoindol-2-yl)-N-[2-(5-methyl-1H- indol-3-yl)ethyl]acetamide
  • MW: 361.394 | Formula: C21H19N3O3
  • H donors: 2 H acceptors: 3 LogP: 2.69 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN1C(=O)c2c(C1=O)cccc2)NCCc1c[nH]c2c1cc(C)cc2
  • InChi: 1S/C21H19N3O3/c1-13-6-7-18-17(10-13)14(11-23-18)8-9-22-19(25)12-24-20(26)15-4-2-3-5-16(15)21(24)27/h2-7,10-11,23H,8-9,12H2,1H3,(H,22,25)
  • InChiKey: KDIHRYDOYBDETF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1,3-dioxoisoindolin-2-yl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
  • 2-(1,3-dioxo-2-isoindolinyl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
  • 2-(1,3-diketoisoindolin-2-yl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
  • 2-(1,3-dioxoisoindol-2-yl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]ethanamide
  • 2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-[2-(5-methyl-1H-indol-3-yl)-ethyl]-acetamide
  • MLS000332134
  • SMR000221629
  • ZINC02359641
  • STK210853

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0099 0.3173 0.7284
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0048 0.1328 0.152
Schistosoma mansoni cathepsin D (A01 family) 0.0143 0.4767 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1578 0.3622
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.3173 0.6657
Plasmodium falciparum plasmepsin VI 0.0048 0.1328 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0066 0.197 0.197
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1578 0.1807
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0034 0.0807 0.2017
Trypanosoma brucei Aminopeptidase M1, putative 0.0034 0.0807 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0034 0.0807 1
Brugia malayi hypothetical protein 0.0034 0.0807 0.0924
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0878 0.2015
Plasmodium vivax SET domain protein, putative 0.0036 0.0878 0.6613
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1578 0.3945
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0048 0.1328 0.4184
Plasmodium vivax aspartyl proteinase, putative 0.0048 0.1328 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.197 0.2256
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0034 0.0807 0.0807
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.3173 0.6657
Toxoplasma gondii melibiase subfamily protein 0.0099 0.3173 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0369 0.0423
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0034 0.0807 0.1852
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0878 0.1842
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0048 0.1328 0.3319
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.083 0.2074
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0034 0.0807 0.1852
Onchocerca volvulus 0.0034 0.0807 0.0807
Schistosoma mansoni hypothetical protein 0.0122 0.4 0.8392
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8733 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0034 0.0807 0.1852
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0878 0.1842
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1578 0.3311
Brugia malayi Melibiase family protein 0.0066 0.197 0.2256
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1578 0.1807
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.4 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.197 0.4133
Schistosoma mansoni thyroid hormone receptor 0.0131 0.4357 0.9139
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0034 0.0807 0.1852
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0099 0.3173 0.7932
Onchocerca volvulus 0.0036 0.0878 0.0878
Brugia malayi Pre-SET motif family protein 0.0251 0.8733 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0878 0.2015
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0878 0.1842
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0034 0.0807 0.1692
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0878 0.2767
Echinococcus multilocularis thyroid hormone receptor alpha 0.0131 0.4357 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0034 0.0807 0.1852
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0034 0.0807 0.0807
Plasmodium falciparum plasmepsin IV 0.0048 0.1328 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0369 0.0423
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0034 0.0807 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0034 0.0807 0.2017
Toxoplasma gondii Alpha-galactosidase 0.0014 0.0074 0.0232
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0099 0.3173 0.7284
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.3173 0.6657
Echinococcus granulosus aminopeptidase N 0.0034 0.0807 0.2017
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1578 0.3622
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0034 0.0807 0.1692
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1578 0.3945
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0048 0.1328 0.1328
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0034 0.0807 0.2017
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.197 0.4133
Trypanosoma cruzi aminopeptidase, putative 0.0034 0.0807 1
Onchocerca volvulus 0.0034 0.0807 0.0807
Brugia malayi Peptidase family M1 containing protein 0.0034 0.0807 0.0924
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0048 0.1328 0.2785
Loa Loa (eye worm) hypothetical protein 0.0036 0.0878 0.1005
Loa Loa (eye worm) hypothetical protein 0.0048 0.1328 0.152
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0022 0.0369 0.0848
Brugia malayi Peptidase family M1 containing protein 0.0034 0.0807 0.0924
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0878 0.1842
Toxoplasma gondii aspartyl protease ASP1 0.0048 0.1328 0.4184
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0878 0.2195
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.3173 0.6657
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0034 0.0807 0.1852
Plasmodium falciparum plasmepsin II 0.0048 0.1328 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0034 0.0807 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0034 0.0807 1
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0022 0.0369 0.4578
Entamoeba histolytica aminopeptidase, putative 0.0034 0.0807 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0034 0.0807 0.2017
Plasmodium vivax plasmepsin IV, putative 0.0048 0.1328 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1578 0.3311
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0034 0.0807 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0014 0.0074 0.0154
Loa Loa (eye worm) hypothetical protein 0.0022 0.0369 0.0423
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0048 0.1328 0.3047
Loa Loa (eye worm) aminopeptidase N 0.0034 0.0807 0.0924
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.4 0.9182
Plasmodium falciparum plasmepsin I 0.0048 0.1328 1
Schistosoma mansoni cathepsin D (A01 family) 0.0143 0.4767 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1578 0.3311
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0022 0.0369 0.0775
Schistosoma mansoni thyroid hormone receptor 0.0131 0.4357 0.9139
Brugia malayi Pre-SET motif family protein 0.0036 0.0878 0.1005
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0034 0.0807 1
Echinococcus multilocularis aminopeptidase N 0.0034 0.0807 0.1852
Mycobacterium ulcerans aminopeptidase N PepN 0.0034 0.0807 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 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) 14.1254 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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