Detailed information for compound 1455882

Basic information

Technical information
  • TDR Targets ID: 1455882
  • Name: 2-(2,5-dimethoxyphenyl)-3H-isoindol-1-imine h ydrobromide
  • MW: 349.222 | Formula: C16H17BrN2O2
  • H donors: 0 H acceptors: 0 LogP: 3.51 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)N1Cc2c(C1=N)cccc2)OC.Br
  • InChi: 1S/C16H16N2O2.BrH/c1-19-12-7-8-15(20-2)14(9-12)18-10-11-5-3-4-6-13(11)16(18)17;/h3-9,17H,10H2,1-2H3;1H
  • InChiKey: PZWQSXUITXIEAU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2,5-dimethoxyphenyl)isoindolin-1-imine hydrobromide
  • 2-(2,5-dimethoxyphenyl)-1-isoindolinimine hydrobromide
  • [2-(2,5-dimethoxyphenyl)isoindolin-1-ylidene]amine hydrobromide
  • 2-(2,5-dimethoxyphenyl)-1-isoindoliniminium bromide
  • MLS000679869
  • SMR000296740
  • 2-(2,5-dimethoxyphenyl)-3H-isoindol-2-ium-1-amine bromide
  • [2-(2,5-dimethoxyphenyl)-3H-isoindol-2-ium-1-yl]amine bromide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
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
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
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
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
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
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
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 %
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.082 0.2549
Brugia malayi mbt repeat family protein 0.0058 0.0357 0.0357
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.0647 0.1903
Schistosoma mansoni transient receptor potential channel 0.0117 0.1224 0.2653
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0042 0.0135 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.0153 0.0153
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.2823 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.0647 0.1903
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0473 0.1024
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.1224 0.2653
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0298 0.3859 0.5
Mycobacterium ulcerans hypothetical protein 0.0298 0.3859 1
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.0647 0.1903
Plasmodium falciparum ataxin-2 like protein, putative 0.0074 0.0592 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0074 0.0592 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0042 0.0135 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.0592 0.0592
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0357 0.0824
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.1167 0.3841
Trypanosoma brucei PAB1-binding protein , putative 0.0074 0.0592 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0473 0.0473
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.082 0.1777
Schistosoma mansoni hypothetical protein 0.035 0.4616 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0298 0.3859 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0357 0.0357
Mycobacterium tuberculosis Probable aminotransferase 0.0298 0.3859 1
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.1224 0.4053
Brugia malayi hypothetical protein 0.0074 0.0592 0.0592
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0223 0.0223
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0357 0.0773
Brugia malayi MH2 domain containing protein 0.0116 0.1206 0.1206
Plasmodium falciparum ataxin-2 like protein, putative 0.0074 0.0592 1
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0357 0.0824
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.082 0.082
Trypanosoma cruzi PAB1-binding protein , putative 0.0074 0.0592 0.5
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0357 0.0773
Loa Loa (eye worm) hypothetical protein 0.0074 0.059 0.059
Brugia malayi Transient-receptor-potential like protein 0.0044 0.0153 0.0153
Echinococcus granulosus TRP transient receptor potential channel 0.0044 0.0153 0.0065
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0357 0.0824
Loa Loa (eye worm) hypothetical protein 0.0048 0.0223 0.0223
Onchocerca volvulus 0.072 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0223 0.0223
Brugia malayi hypothetical protein 0.0048 0.0211 0.0211
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.082 0.2549
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.082 0.1777
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.082 0.082
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1206 0.1206
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0042 0.0135 0.0293
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.082 0.2549
Plasmodium vivax ataxin-2 like protein, putative 0.0074 0.0592 1
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0357 0.0357
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.0647 0.1903
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.1224 0.4053
Leishmania major hypothetical protein, conserved 0.0074 0.0592 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0042 0.0135 0.0135
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0298 0.3859 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0473 0.1256
Toxoplasma gondii LsmAD domain-containing protein 0.0074 0.0592 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0473 0.0473
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0473 0.1256
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0357 0.0824
Schistosoma mansoni transient receptor potential channel 0.0078 0.0647 0.1401
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1206 0.1206
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0044 0.0153 0.0065
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0223 0.0223
Loa Loa (eye worm) pax transcription factor protein 2 0.072 1 1
Loa Loa (eye worm) MBCTL1 0.0066 0.0473 0.0473
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0357 0.0773
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.1167 0.3841
Schistosoma mansoni transient receptor potential channel 0.0078 0.0647 0.1401
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0473 0.1256
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.082 0.1777
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0298 0.3859 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.082 0.2549
Loa Loa (eye worm) hypothetical protein 0.004 0.0096 0.0096
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.2823 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0473 0.1256
Loa Loa (eye worm) hypothetical protein 0.0117 0.1224 0.1224
Brugia malayi mbt repeat family protein 0.0058 0.0357 0.0357

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 3.3493 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256] ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 2.2387 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) 5.8584 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) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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