Detailed information for compound 1366351

Basic information

Technical information
  • TDR Targets ID: 1366351
  • Name: 2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindo le-1,3-dione
  • MW: 255.312 | Formula: C16H17NO2
  • H donors: 0 H acceptors: 2 LogP: 2.72 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1N1C(=O)C2C(C1=O)CC=CC2
  • InChi: 1S/C16H17NO2/c1-2-11-7-3-6-10-14(11)17-15(18)12-8-4-5-9-13(12)16(17)19/h3-7,10,12-13H,2,8-9H2,1H3
  • InChiKey: VZXDGZDOHPIJMM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-quinone
  • MLS000113321
  • SMR000109223

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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 granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
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 granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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 lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
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) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
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_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
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 diuretic hormone 44 receptor GPRdih2 0.0016 0.0011 0.0003
Echinococcus granulosus carboxylesterase 5A 0.0267 0.4093 1
Onchocerca volvulus 0.0045 0.0488 0.021
Brugia malayi Carboxylesterase family protein 0.0267 0.4093 0.4087
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0652 0.0641
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0565 0.0565
Loa Loa (eye worm) hypothetical protein 0.0045 0.0488 0.0488
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0011 0.0011
Brugia malayi MH2 domain containing protein 0.012 0.1696 0.1687
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0045 0.0488 0.1167
Loa Loa (eye worm) hypothetical protein 0.0034 0.0309 0.0309
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.046 0.1103
Onchocerca volvulus 0.0045 0.0488 0.021
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0652 0.1572
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0011 0.0003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0652 0.1569
Loa Loa (eye worm) hypothetical protein 0.0016 0.0011 0.0011
Echinococcus granulosus BC026374 protein S09 family 0.0045 0.0488 0.117
Schistosoma mansoni lamin 0.0033 0.0283 0.0667
Loa Loa (eye worm) hypothetical protein 0.005 0.0565 0.0565
Echinococcus multilocularis lamin dm0 0.0033 0.0283 0.067
Loa Loa (eye worm) hypothetical protein 0.0016 0.001 0.001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0652 0.1569
Schistosoma mansoni neuroligin 3 (S09 family) 0.0045 0.0488 0.1167
Loa Loa (eye worm) hypothetical protein 0.0631 1 1
Schistosoma mansoni gliotactin 0.0045 0.0488 0.1167
Loa Loa (eye worm) carboxylesterase 0.0045 0.0488 0.0488
Echinococcus multilocularis acetylcholinesterase 0.0267 0.4093 1
Brugia malayi intermediate filament protein 0.0033 0.0283 0.0273
Loa Loa (eye worm) hypothetical protein 0.0045 0.0488 0.0488
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0652 0.1572
Echinococcus granulosus lamin dm0 0.0033 0.0283 0.067
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0283 0.0283
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0045 0.0488 0.5
Echinococcus multilocularis lamin 0.0033 0.0283 0.067
Loa Loa (eye worm) hypothetical protein 0.0631 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0267 0.4093 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0283 0.0283
Onchocerca volvulus 0.0631 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0045 0.0488 0.117
Echinococcus multilocularis neuroligin 0.0045 0.0488 0.117
Loa Loa (eye worm) hypothetical protein 0.0045 0.0488 0.0488
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0652 0.1569
Echinococcus granulosus lamin 0.0033 0.0283 0.067
Echinococcus multilocularis GPCR, family 2 0.0016 0.0011 0.0003
Schistosoma mansoni intermediate filament proteins 0.0033 0.0283 0.0667
Loa Loa (eye worm) hypothetical protein 0.0267 0.4093 0.4093
Echinococcus granulosus acetylcholinesterase 0.0267 0.4093 1
Onchocerca volvulus 0.0045 0.0488 0.021
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0045 0.0488 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.0283 0.067
Echinococcus multilocularis musashi 0.0033 0.0283 0.067
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0045 0.0488 0.1167
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0011 0.0003
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0038 0.0027
Loa Loa (eye worm) hypothetical protein 0.0045 0.0488 0.0488
Schistosoma mansoni hypothetical protein 0.0034 0.0309 0.0729
Loa Loa (eye worm) hypothetical protein 0.0267 0.4093 0.4093
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0652 0.1572
Loa Loa (eye worm) hypothetical protein 0.0032 0.0274 0.0274
Echinococcus multilocularis para nitrobenzyl esterase 0.0045 0.0488 0.117
Mycobacterium tuberculosis Carboxylesterase LipT 0.0045 0.0488 0.5
Brugia malayi Carboxylesterase family protein 0.0045 0.0488 0.0477
Mycobacterium ulcerans carboxylesterase, LipT 0.0045 0.0488 0.5
Onchocerca volvulus 0.0045 0.0488 0.021
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0309 0.0298
Echinococcus multilocularis acetylcholinesterase 0.0267 0.4093 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0283 0.0273
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0045 0.0488 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.046 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0652 0.0652
Echinococcus granulosus GPCR family 2 0.0016 0.0011 0.0003
Brugia malayi Carboxylesterase family protein 0.0267 0.4093 0.4087
Schistosoma mansoni lamin 0.0033 0.0283 0.0667
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0565 0.0555
Loa Loa (eye worm) hypothetical protein 0.0045 0.0488 0.0488
Echinococcus granulosus neuroligin 0.0045 0.0488 0.117
Loa Loa (eye worm) hypothetical protein 0.0045 0.0488 0.0488
Entamoeba histolytica hypothetical protein 0.0043 0.046 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0045 0.0488 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.046 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0045 0.0488 0.1167
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0011 0.0003
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0565 0.0555
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.046 0.1103
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0652 0.1572
Entamoeba histolytica hypothetical protein 0.0043 0.046 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1696 0.1696
Loa Loa (eye worm) carboxylesterase 0.0267 0.4093 0.4093
Schistosoma mansoni BC026374 protein (S09 family) 0.0045 0.0488 0.1167
Schistosoma mansoni hypothetical protein 0.0043 0.046 0.11
Brugia malayi hypothetical protein 0.0043 0.046 0.045
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.046 0.11
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0267 0.4093 1
Echinococcus granulosus acetylcholinesterase 0.0267 0.4093 1
Onchocerca volvulus 0.0045 0.0488 0.021
Brugia malayi Carboxylesterase family protein 0.0045 0.0488 0.0477
Brugia malayi Carboxylesterase family protein 0.0045 0.0488 0.0477
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1696 0.1696
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0045 0.0488 0.117
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0038 0.0038
Loa Loa (eye worm) carboxylesterase 0.0045 0.0488 0.0488
Echinococcus granulosus para nitrobenzyl esterase 0.0045 0.0488 0.117
Loa Loa (eye worm) acetylcholinesterase 1 0.0267 0.4093 0.4093
Loa Loa (eye worm) hypothetical protein 0.0045 0.0488 0.0488
Loa Loa (eye worm) hypothetical protein 0.0033 0.0283 0.0283
Echinococcus multilocularis BC026374 protein (S09 family) 0.0045 0.0488 0.117
Brugia malayi Carboxylesterase family protein 0.0045 0.0488 0.0477
Brugia malayi hypothetical protein 0.0045 0.0488 0.0477
Schistosoma mansoni acetylcholinesterase 0.0045 0.0488 0.1167

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0447 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.4716 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.0795 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) 12.9953 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) 22.3872 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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