Detailed information for compound 1518817

Basic information

Technical information
  • TDR Targets ID: 1518817
  • Name: 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethylamino) pyrrolidine-2,5-dione
  • MW: 318.368 | Formula: C17H22N2O4
  • H donors: 1 H acceptors: 2 LogP: 1.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)N1C(=O)CC(C1=O)NCC1CCCO1
  • InChi: 1S/C17H22N2O4/c1-2-22-13-7-5-12(6-8-13)19-16(20)10-15(17(19)21)18-11-14-4-3-9-23-14/h5-8,14-15,18H,2-4,9-11H2,1H3
  • InChiKey: BMWJYAWLINOLDK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(4-ethoxyphenyl)-3-(tetrahydrofuran-2-ylmethylamino)pyrrolidine-2,5-dione
  • 1-(4-ethoxyphenyl)-3-(2-tetrahydrofuranylmethylamino)pyrrolidine-2,5-dione
  • 1-(4-ethoxyphenyl)-3-(tetrahydrofurfurylamino)pyrrolidine-2,5-quinone
  • SMR000279304
  • BAS 02238746
  • MLS000856359

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Plasmodium yoelii putative AP endonuclease-related 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Toxoplasma gondii exonuclease III APE 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
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 ap endonuclease 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Theileria parva hypothetical protein 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein 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 mansoni ap endonuclease 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
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0531 0.0531
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0531 0.0531
Onchocerca volvulus 0.0036 0.0531 0.0297
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0531 0.0642
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0123 0.3982 0.3982
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0241 0.1672
Loa Loa (eye worm) hypothetical protein 0.0123 0.3982 0.3982
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0531 0.0531
Brugia malayi Pre-SET motif family protein 0.0208 0.7397 0.7397
Onchocerca volvulus 0.0041 0.0738 0.0548
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0531 0.0531
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Onchocerca volvulus Cell death protein 3 homolog 0.0059 0.1444 0.1403
Onchocerca volvulus 0.0237 0.8544 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0531 0.3675
Onchocerca volvulus Huntingtin homolog 0.0123 0.3982 0.4476
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0531 1
Trichomonas vaginalis esterase, putative 0.0036 0.0531 0.0531
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0531 0.0642
Loa Loa (eye worm) hypothetical protein 0.0036 0.0531 0.0531
Loa Loa (eye worm) hypothetical protein 0.003 0.0285 0.0285
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0531 0.0531
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0531 1
Mycobacterium ulcerans glutaminase 0.0273 1 1
Brugia malayi beta-lactamase 0.0036 0.0531 0.0531
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.8271 1
Trichomonas vaginalis glutaminase, putative 0.0273 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0738 0.0738
Onchocerca volvulus Huntingtin homolog 0.0123 0.3982 0.4476
Onchocerca volvulus 0.0036 0.0531 0.0297
Loa Loa (eye worm) hypothetical protein 0.0174 0.6028 0.6028
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.7397 0.7397
Onchocerca volvulus 0.0036 0.0531 0.0297
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0531 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0285 0.1975
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0285 0.1975
Mycobacterium ulcerans beta-lactamase 0.0036 0.0531 0.0531
Loa Loa (eye worm) hypothetical protein 0.0036 0.0531 0.0531
Schistosoma mansoni glutaminase 0.0273 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0531 0.0531
Mycobacterium tuberculosis Conserved protein 0.0036 0.0531 0.0642
Loa Loa (eye worm) glutaminase 0.0273 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0531 0.0531
Loa Loa (eye worm) hypothetical protein 0.0059 0.1444 0.1444
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0041 0.0738 0.0738
Plasmodium vivax SET domain protein, putative 0.003 0.0285 0.5374
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0531 0.0642
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0531 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0285 0.0473
Echinococcus granulosus apoptotic protease activating factor 1 0.0041 0.0738 0.5111
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0531 0.0531
Toxoplasma gondii ABC1 family protein 0.0036 0.0531 0.088
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0036 0.0531 0.0531
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0531 0.3675
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.6028 0.6028
Echinococcus multilocularis caspase 2 0.0059 0.1444 1
Echinococcus multilocularis apoptotic protease activating factor 1 0.0041 0.0738 0.5111
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0531 0.0531
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0531 0.0642
Brugia malayi beta-lactamase family protein 0.0036 0.0531 0.0531
Loa Loa (eye worm) hypothetical protein 0.0036 0.0531 0.0531
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0285 0.0285
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0174 0.6028 0.6028
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0285 0.1975
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0285 0.0285
Trichomonas vaginalis set domain proteins, putative 0.0237 0.8544 0.8544
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0531 0.0531
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0531 0.0642
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Brugia malayi beta-lactamase family protein 0.0036 0.0531 0.0531
Leishmania major hypothetical protein, conserved 0.0036 0.0531 1
Toxoplasma gondii hypothetical protein 0.0174 0.6028 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0531 0.0642
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0531 0.0531
Brugia malayi hypothetical protein 0.0123 0.3982 0.3982
Loa Loa (eye worm) hypothetical protein 0.0174 0.6028 0.6028
Schistosoma mansoni caspase-7 (C14 family) 0.0059 0.1444 0.1444
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0531 0.0642
Mycobacterium ulcerans lipase LipD 0.0036 0.0531 0.0531
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0531 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0531 0.0531
Echinococcus granulosus caspase 2 0.0059 0.1444 1
Brugia malayi hypothetical protein 0.0041 0.0738 0.0738
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0531 0.0642
Brugia malayi Cell death protein 3 precursor 0.0059 0.1444 0.1444
Loa Loa (eye worm) hypothetical protein 0.0036 0.0531 0.0531
Brugia malayi Pre-SET motif family protein 0.003 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0036 0.0531 0.0531
Mycobacterium tuberculosis Conserved protein 0.0036 0.0531 0.0642
Loa Loa (eye worm) beta-lactamase 0.0036 0.0531 0.0531
Brugia malayi glutaminase DH11.1 0.0273 1 1
Mycobacterium leprae Probable lipase LipE 0.0036 0.0531 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9362 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 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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