Detailed information for compound 1219990

Basic information

Technical information
  • TDR Targets ID: 1219990
  • Name: N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol -2-yl)-3-methylbutanamide
  • MW: 366.367 | Formula: C20H18N2O5
  • H donors: 1 H acceptors: 3 LogP: 2.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(N1C(=O)c2c(C1=O)cccc2)C(=O)Nc1ccc2c(c1)OCO2)C
  • InChi: 1S/C20H18N2O5/c1-11(2)17(22-19(24)13-5-3-4-6-14(13)20(22)25)18(23)21-12-7-8-15-16(9-12)27-10-26-15/h3-9,11,17H,10H2,1-2H3,(H,21,23)
  • InChiKey: ZWNMXXPGTHQGFN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindolin-2-yl)-3-methyl-butanamide
  • N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxo-2-isoindolinyl)-3-methylbutanamide
  • N-(1,3-benzodioxol-5-yl)-2-(1,3-diketoisoindolin-2-yl)-3-methyl-butyramide
  • N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-butanamide
  • Oprea1_263055
  • MLS000105908
  • SMR000102882
  • Oprea1_018954
  • ST5181763

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0211 0.0211
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0211 0.0822
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0211 0.0822
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0211 0.0211
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2564 0.2564
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2564 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0211 0.0211
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0211 0.0211
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0211 0.0211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0211 0.0211
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0211 0.0822
Loa Loa (eye worm) inositol-1 0.0045 0.1396 0.1396
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.1396 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2564 0.2564
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0211 0.0211
Brugia malayi nuclear receptor NHR-88 0.0012 0.0211 0.0211
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0211 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0211 0.0822
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0211 0.0211
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.1396 0.5447
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0211 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Echinococcus granulosus tar DNA binding protein 0.0076 0.2564 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.1225 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1396 0.5
Brugia malayi TAR-binding protein 0.0076 0.2564 0.2564
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0211 0.0211
Schistosoma mansoni inositol monophosphatase 0.0045 0.1396 0.5447
Brugia malayi nuclear hormone receptor 0.0012 0.0211 0.0211
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.1396 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.1396 0.5
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.1225 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0211 0.0211
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0211 0.0822
Brugia malayi steroid hormone receptor 0.0012 0.0211 0.0211
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0211 0.0822
Onchocerca volvulus 0.0012 0.0211 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0211 0.0822
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.1396 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0211 0.0822
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2564 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0211 0.0822
Brugia malayi RNA binding protein 0.0076 0.2564 0.2564
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0211 0.0822
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0211 0.0822
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0211 0.0822
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2564 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0211 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0211 0.0211
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0211 0.0822
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0211 0.0822
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.1396 0.5
Schistosoma mansoni inositol monophosphatase 0.0045 0.1396 0.5447
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2564 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.1396 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2564 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0211 0.0211
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1396 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0211 0.0822
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0211 0.0822
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0211 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1396 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0211 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0211 0.0822
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0211 0.0822
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0211 0.0822
Brugia malayi ecdysteroid receptor 0.0012 0.0211 0.0211
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0211 0.0822
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0211 0.0211
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.1396 0.5
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1396 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0211 0.0822
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0211 0.0211
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0211 0.0211
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.1396 0.5447
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2564 1
Schistosoma mansoni coup transcription factor 0.0012 0.0211 0.0822
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0211 0.0822
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0211 0.0822
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0211 0.0211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0211 0.0211
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2564 0.2564
Loa Loa (eye worm) RNA binding protein 0.0076 0.2564 0.2564
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0211 0.0822
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0211 0.0211
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0211 0.0211
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0211 0.0211
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0211 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0211 0.0211
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0211 0.0822
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0211 0.0211
Brugia malayi Inositol-1 0.0045 0.1396 0.1396
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0211
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0211 0.0822
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0211 0.0822

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4575 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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