Detailed information for compound 1296493

Basic information

Technical information
  • TDR Targets ID: 1296493
  • Name: STOCK3S-44889
  • MW: 476.503 | Formula: C21H24N4O7S
  • H donors: 2 H acceptors: 7 LogP: 1.71 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CN(S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)C)CN1C(=O)NC(C1=O)(C)C
  • InChi: 1S/C21H24N4O7S/c1-14-4-6-15(7-5-14)24(33(31,32)18-10-8-16(9-11-18)25(29)30)13-17(26)12-23-19(27)21(2,3)22-20(23)28/h4-11,17,26H,12-13H2,1-3H3,(H,22,28)
  • InChiKey: OEYGMMFTHQSLJB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Oprea1_533507

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii exonuclease III APE 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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Brugia malayi exodeoxyribonuclease III family 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Plasmodium yoelii putative AP endonuclease-related 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative 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
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0542 0.3158
Schistosoma mansoni hypothetical protein 0.0102 0.2863 0.4275
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.1082 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0292 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0102 0.2863 0.5319
Brugia malayi latrophilin 2 splice variant baaae 0.0221 0.6697 0.6631
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.1221 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0035 0.0702 0.1048
Echinococcus granulosus GPCR family 2 0.0102 0.2863 0.5319
Brugia malayi isocitrate dehydrogenase 0.0035 0.0702 0.0518
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0292 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.1082 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0702 0.1304
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.1221 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.1221 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.5209 0.9679
Brugia malayi Muscleblind-like protein 0.018 0.5382 0.5291
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0702 1
Schistosoma mansoni ap endonuclease 0.0023 0.0292 0.0437
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0035 0.0702 1
Leishmania major hypothetical protein, conserved 0.003 0.0542 0.6092
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0292 0.0543
Loa Loa (eye worm) isocitrate dehydrogenase 0.0035 0.0702 0.0422
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0102 0.2863 0.5319
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0542 0.6092
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0542 0.2687
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0292 0.0543
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0542 0.2687
Brugia malayi Latrophilin receptor protein 2 0.0102 0.2863 0.2722
Echinococcus multilocularis muscleblind protein 0.018 0.5382 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0702 0.1304
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0542 0.3158
Echinococcus multilocularis isocitrate dehydrogenase 0.0035 0.0702 0.1304
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0702 0.4411
Loa Loa (eye worm) latrophilin receptor protein 2 0.0102 0.2863 0.2648
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0035 0.0702 0.1304
Echinococcus multilocularis muscleblind protein 1 0.018 0.5382 1
Schistosoma mansoni hypothetical protein 0.0102 0.2863 0.4275
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.1221 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0702 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.1221 0.2268
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.5209 0.5114
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0102 0.2863 0.2722
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0102 0.2863 0.5319
Brugia malayi hypothetical protein 0.003 0.0542 0.0355
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0035 0.0702 0.4411
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.1082 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0035 0.0702 0.5184
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0542 0.6092
Schistosoma mansoni ap endonuclease 0.0023 0.0292 0.0437
Loa Loa (eye worm) hypothetical protein 0.018 0.5382 0.5243
Loa Loa (eye worm) hypothetical protein 0.0221 0.6697 0.6597
Loa Loa (eye worm) hypothetical protein 0.003 0.0542 0.0257
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0702 1
Schistosoma mansoni hypothetical protein 0.0102 0.2863 0.4275
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.3664 0.3473
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.5209 0.7778
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.505 0.9384
Schistosoma mansoni hypothetical protein 0.0221 0.6697 1
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0702 0.4411
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0702 0.1304
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0035 0.0702 0.1304
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0292 0.5
Echinococcus granulosus muscleblind protein 0.018 0.5382 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0035 0.0702 1
Brugia malayi Isocitrate dehydrogenase 0.0035 0.0702 0.0518
Echinococcus multilocularis GPCR, family 2 0.0102 0.2863 0.5319
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0102 0.2863 0.5319
Loa Loa (eye worm) hypothetical protein 0.0102 0.2863 0.2648
Loa Loa (eye worm) acetyltransferase 0.0175 0.5209 0.5064
Schistosoma mansoni hypothetical protein 0.0102 0.2863 0.4275
Loa Loa (eye worm) hypothetical protein 0.018 0.5382 0.5243
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0292 0.0101
Brugia malayi MH2 domain containing protein 0.0127 0.3664 0.3539
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.1221 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0035 0.0702 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0542 0.6092
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.3664 0.3473

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0053 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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