Detailed information for compound 1406461

Basic information

Technical information
  • TDR Targets ID: 1406461
  • Name: [2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dioxo isoindol-2-yl)acetate
  • MW: 344.362 | Formula: C18H20N2O5
  • H donors: 1 H acceptors: 4 LogP: 1.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN1C(=O)c2c(C1=O)cccc2)OCC(=O)NC1CCCCC1
  • InChi: 1S/C18H20N2O5/c21-15(19-12-6-2-1-3-7-12)11-25-16(22)10-20-17(23)13-8-4-5-9-14(13)18(20)24/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,19,21)
  • InChiKey: XFOXWMKHSPUKIK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(cyclohexylamino)-2-oxo-ethyl] 2-(1,3-dioxoisoindolin-2-yl)acetate
  • 2-(1,3-dioxo-2-isoindolinyl)acetic acid [2-(cyclohexylamino)-2-oxoethyl] ester
  • 2-(1,3-diketoisoindolin-2-yl)acetic acid [2-(cyclohexylamino)-2-keto-ethyl] ester
  • [2-(cyclohexylamino)-2-oxo-ethyl] 2-(1,3-dioxoisoindol-2-yl)ethanoate
  • BAS 07441544
  • ZINC00809604
  • Oprea1_625893

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide 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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
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
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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 guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
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
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
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 %
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
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0005 0.0071 0.0199
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1969
Entamoeba histolytica inositol polyphosphate 5-phosphatase, putative 0.0005 0.0071 0.0265
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7362 0.7362
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8869 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0127 0.0127
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7362 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.268 1
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0071 0.0199
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0651 0.0796
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.268 1
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0005 0.0071 0.0265
Trichomonas vaginalis helicase, putative 0.0008 0.0542 0.1969
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0005 0.0071 0.0199
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7362 1
Schistosoma mansoni cpg binding protein 0.0035 0.4403 0.4403
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0956 0.1213
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.268 0.5
Plasmodium falciparum carbon catabolite repressor protein 4, putative 0.0005 0.0071 0.0265
Onchocerca volvulus 0.0035 0.4403 1
Toxoplasma gondii exonuclease III APE 0.0023 0.268 0.2966
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.268 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.268 0.3578
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0956 0.1213
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0005 0.0071 0.0265
Trichomonas vaginalis Phospholipase C precursor, putative 0.0005 0.0071 0.0199
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1969
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.268 1
Entamoeba histolytica endonuclease/exonuclease/phosphatase domain containing protein 0.0005 0.0071 0.0265
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.268 1
Schistosoma mansoni ap endonuclease 0.0023 0.268 0.268
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.7362 1
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0956 0.1213
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0005 0.0071 0.0265
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.268 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0005 0.0071 0.0265
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.268 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.268 0.5
Schistosoma mansoni nocturnin 0.0005 0.0071 0.0071
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7362 0.7362
Plasmodium falciparum carbon catabolite repressor protein 4, putative 0.0005 0.0071 0.0265
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.268 0.3578
Plasmodium falciparum DNase I-like protein, putative 0.0005 0.0071 0.0265
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.268 0.3578
Entamoeba histolytica endonuclease/exonuclease/phosphatase domain containing protein 0.0005 0.0071 0.0265
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.268 1
Schistosoma mansoni synaptojanin 0.0005 0.0071 0.0071
Schistosoma mansoni hypothetical protein 0.0005 0.0071 0.0071
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7362 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4403 0.5942
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.7362 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Schistosoma mansoni neutral sphingomyelinase 0.0005 0.0071 0.0071
Schistosoma mansoni ocrl type II inositol 5-phosphatase 0.0005 0.0071 0.0071
Schistosoma mansoni cript-related 0.0005 0.0071 0.0071
Plasmodium falciparum exodeoxyribonuclease III, putative 0.0005 0.0071 0.0265
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0071 0.0199
Brugia malayi CXXC zinc finger family protein 0.0035 0.4403 0.5942
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0651 0.0796
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7362 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1969
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0651 0.0796
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0005 0.0071 0.0199
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.268 0.3578
Entamoeba histolytica inositol polyphosphate-5-phosphatase, putative 0.0005 0.0071 0.0265
Plasmodium falciparum endonuclease/exonuclease/phosphatase family protein, putative 0.0005 0.0071 0.0265
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0071 0.0199
Schistosoma mansoni ap endonuclease 0.0023 0.268 0.268
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0005 0.0071 0.0199
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1969
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0651 0.0796
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 0.1969
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0005 0.0071 0.0265
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Echinococcus multilocularis cpg binding protein 0.0037 0.4688 0.6332
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.268 1
Schistosoma mansoni synaptojanin 0.0005 0.0071 0.0071
Entamoeba histolytica sphingomyelinase C precursor, putative 0.0005 0.0071 0.0265
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 0.1969
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.268 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0651 0.0651
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0005 0.0071 0.0265
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0936 0.1186
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7362 0.7362
Echinococcus granulosus cpg binding protein 0.0037 0.4688 0.6332
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.268 1
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0005 0.0071 0.0199
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1969
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.268 1
Schistosoma mansoni carbon catabolite repressor protein 0.0005 0.0071 0.0071
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1969

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2119 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 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 (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (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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