Detailed information for compound 1226079

Basic information

Technical information
  • TDR Targets ID: 1226079
  • Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-3H-i soindol-1-one
  • MW: 342.346 | Formula: C18H18N2O5
  • H donors: 0 H acceptors: 3 LogP: 2.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCN2Cc3c(C2=O)cccc3[N+](=O)[O-])ccc1OC
  • InChi: 1S/C18H18N2O5/c1-24-16-7-6-12(10-17(16)25-2)8-9-19-11-14-13(18(19)21)4-3-5-15(14)20(22)23/h3-7,10H,8-9,11H2,1-2H3
  • InChiKey: WLQIBFFYLDMVHP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-isoindolin-1-one
  • 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1-isoindolinone
  • 3Y-5023

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) glutamate receptor 0.002 0.024 0.0365
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0104 0.0158
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1062 0.1062
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0104 0.0158
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1062 0.1613
Loa Loa (eye worm) hypothetical protein 0.0034 0.0662 0.1006
Loa Loa (eye worm) hypothetical protein 0.0016 0.0104 0.0158
Mycobacterium ulcerans pyruvate kinase 0.0032 0.0616 0.1187
Loa Loa (eye worm) hypothetical protein 0.0032 0.0616 0.0936
Echinococcus multilocularis muscleblind protein 1 0.018 0.5183 0.5183
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1062 0.1062
Echinococcus granulosus pyruvate kinase 0.0032 0.0616 0.0616
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0013 0.0025 0.0038
Schistosoma mansoni hypothetical protein 0.0337 1 1
Echinococcus granulosus pyruvate kinase 0.0017 0.0133 0.0133
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0373 0.0719
Toxoplasma gondii pyruvate kinase PyKII 0.0017 0.0133 0.0256
Loa Loa (eye worm) hypothetical protein 0.018 0.5183 0.7875
Brugia malayi Pyruvate kinase, M2 isozyme 0.0032 0.0616 0.0936
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0104 0.0104
Schistosoma mansoni hypothetical protein 0.0016 0.0104 0.0104
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0013 0.0025 0.0038
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1062 0.1062
Echinococcus granulosus pyruvate kinase 0.0017 0.0133 0.0133
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1143 0.1737
Trypanosoma cruzi pyruvate kinase 2, putative 0.0032 0.0616 1
Brugia malayi hypothetical protein 0.0024 0.0373 0.0567
Echinococcus multilocularis GPCR, family 2 0.0016 0.0104 0.0104
Loa Loa (eye worm) pyruvate kinase 0.0032 0.0616 0.0936
Schistosoma mansoni hypothetical protein 0.0016 0.0104 0.0104
Echinococcus granulosus GPCR family 2 0.0016 0.0104 0.0104
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0181 0.5192 1
Entamoeba histolytica pyruvate kinase, putative 0.0022 0.0316 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1143 0.1737
Brugia malayi Receptor family ligand binding region containing protein 0.0013 0.0025 0.0038
Mycobacterium leprae Probable pyruvate kinase PykA 0.0032 0.0616 0.1187
Brugia malayi Pyruvate kinase, muscle isozyme 0.0032 0.0616 0.0936
Schistosoma mansoni pyruvate kinase 0.0032 0.0616 0.0616
Echinococcus multilocularis pyruvate kinase 0.0017 0.0133 0.0133
Plasmodium vivax pyruvate kinase 2, putative 0.0017 0.0133 0.0256
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0032 0.0616 0.1187
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0058 0.1408 0.1408
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0046 0.1045 0.1588
Loa Loa (eye worm) pyruvate kinase 0.0032 0.0616 0.0936
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0373 0.606
Echinococcus multilocularis pyruvate kinase 0.0017 0.0133 0.0133
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0373 0.606
Schistosoma mansoni pyruvate kinase 0.0032 0.0616 0.0616
Schistosoma mansoni metabotropic glutamate receptor 0.0043 0.0938 0.0938
Leishmania major pyruvate kinase 0.0032 0.0616 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0043 0.0938 0.0938
Brugia malayi follicle stimulating hormone receptor 0.0226 0.6582 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0181 0.5192 1
Leishmania major hypothetical protein, conserved 0.0024 0.0373 0.606
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1062 0.1062
Schistosoma mansoni hypothetical protein 0.0016 0.0104 0.0104
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0181 0.5192 1
Brugia malayi Muscleblind-like protein 0.018 0.5183 0.7875
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0373 0.0719
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0104 0.0104
Brugia malayi MH2 domain containing protein 0.0122 0.3379 0.5134
Schistosoma mansoni hypothetical protein 0.0016 0.0104 0.0104
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1062 0.1062
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.0616 1
Schistosoma mansoni hypothetical protein 0.0337 1 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0181 0.5192 1
Plasmodium falciparum pyruvate kinase 0.0032 0.0616 0.1187
Toxoplasma gondii pyruvate kinase PyK1 0.0032 0.0616 0.1187
Echinococcus multilocularis pyruvate kinase 0.0032 0.0616 0.0616
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1062 0.1062
Loa Loa (eye worm) pyruvate kinase 0.0032 0.0616 0.0936
Loa Loa (eye worm) pyruvate kinase-PB 0.0022 0.0316 0.048
Echinococcus granulosus pyruvate kinase 0.0017 0.0133 0.0133
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.0616 1
Echinococcus multilocularis pyruvate kinase 0.0025 0.0407 0.0407
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0063 0.1556 0.1556
Echinococcus granulosus metabotropic glutamate receptor 5 0.0063 0.1556 0.1556
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1062 0.1613
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0181 0.5192 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1143 0.1737
Echinococcus granulosus muscleblind protein 0.018 0.5183 0.5183
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0226 0.6582 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1062 0.1062
Brugia malayi hypothetical protein 0.0016 0.0107 0.0163
Brugia malayi Metabotropic glutamate receptor precursor. 0.0051 0.1193 0.1812
Echinococcus granulosus metabotropic glutamate receptor 2 0.0043 0.0938 0.0938
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0104 0.0104
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0013 0.0025 0.0038
Trypanosoma brucei pyruvate kinase 1 0.0032 0.0616 1
Trypanosoma brucei pyruvate kinase 1, putative 0.0032 0.0616 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0373 0.0567
Trypanosoma cruzi pyruvate kinase 2, putative 0.0032 0.0616 1
Brugia malayi metabotropic glutamate receptor type 2 0.0025 0.0388 0.059
Echinococcus multilocularis pyruvate kinase 0.0017 0.0133 0.0133
Echinococcus multilocularis muscleblind protein 0.018 0.5183 0.5183
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0104 0.0158
Loa Loa (eye worm) hypothetical protein 0.0022 0.0316 0.048
Leishmania major pyruvate kinase 0.0032 0.0616 1
Plasmodium falciparum pyruvate kinase 2 0.0017 0.0133 0.0256
Schistosoma mansoni hypothetical protein 0.0034 0.0662 0.0662
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0373 0.0719
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1143 0.1737
Schistosoma mansoni metabotropic glutamate receptor 0.0025 0.0388 0.0388
Loa Loa (eye worm) hypothetical protein 0.018 0.5183 0.7875
Trichomonas vaginalis hypothetical protein 0.0181 0.5192 1
Plasmodium vivax pyruvate kinase, putative 0.0032 0.0616 0.1187
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.3379 0.5134
Schistosoma mansoni pyruvate kinase 0.0017 0.0133 0.0133
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0181 0.5192 1
Loa Loa (eye worm) glutamate receptor 0.0051 0.1193 0.1812
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.3379 0.5134
Loa Loa (eye worm) hypothetical protein 0.0063 0.1556 0.2363
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.0616 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0181 0.5192 1
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0373 0.0719
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0373 0.606
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0662 0.1006
Echinococcus multilocularis pyruvate kinase 0.0032 0.0616 0.0616
Giardia lamblia Pyruvate kinase 0.0032 0.0616 1
Chlamydia trachomatis pyruvate kinase 0.0032 0.0616 0.1187
Echinococcus granulosus pyruvate kinase 0.0032 0.0616 0.0616
Echinococcus multilocularis geminin 0.0337 1 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0181 0.5192 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4467 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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) 42.2841 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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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