Detailed information for compound 866999

Basic information

Technical information
  • TDR Targets ID: 866999
  • Name: methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2- carboxylate
  • MW: 272.321 | Formula: C11H16N2O4S
  • H donors: 1 H acceptors: 3 LogP: 0.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1[nH]cc(c1)S(=O)(=O)N1CCCCC1
  • InChi: 1S/C11H16N2O4S/c1-17-11(14)10-7-9(8-12-10)18(15,16)13-5-3-2-4-6-13/h7-8,12H,2-6H2,1H3
  • InChiKey: BMSNRNICAXWDOF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 4-(1-piperidylsulfonyl)-1H-pyrrole-2-carboxylate
  • 4-(1-piperidylsulfonyl)-1H-pyrrole-2-carboxylic acid methyl ester
  • 4-piperidinosulfonyl-1H-pyrrole-2-carboxylic acid methyl ester
  • ChemDiv3_016341

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chromobox homolog 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
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein 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
Brugia malayi exodeoxyribonuclease III family protein 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
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Entamoeba histolytica exodeoxyribonuclease III, 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Trypanosoma brucei gambiense apurinic/apyrimidinic 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Treponema pallidum exodeoxyribonuclease (exoA) 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
Cryptosporidium parvum conserved hypothetical 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Toxoplasma gondii exonuclease III APE 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
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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 berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
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
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0041 0.0385 1
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0041 0.0385 1
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0041 0.0385 0.2903
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0041 0.0385 0.2903
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0041 0.0385 0.0385
Brugia malayi RE18450p 0.0041 0.0385 0.2903
Echinococcus multilocularis chromobox protein 1 0.0084 0.1325 1
Schistosoma mansoni d-amino acid oxidase 0.0486 1 1
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0041 0.0385 1
Schistosoma mansoni chromobox protein 0.0084 0.1325 0.1325
Loa Loa (eye worm) hypothetical protein 0.0041 0.0385 0.0385
Echinococcus granulosus chromobox protein 1 0.0084 0.1325 1
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0041 0.0385 0.2903
Schistosoma mansoni fad oxidoreductase 0.0041 0.0385 0.0385
Schistosoma mansoni NAD dehydrogenase 0.0041 0.0385 0.0385
Loa Loa (eye worm) hypothetical protein 0.0047 0.0527 0.0527
Chlamydia trachomatis D-amino acid dehydrogenase 0.0041 0.0385 0.5
Leishmania major hypothetical protein, conserved 0.0041 0.0385 1
Onchocerca volvulus Putative fad oxidoreductase 0.0041 0.0385 0.259
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0041 0.0385 0.2903
Mycobacterium ulcerans thiamine biosynthesis oxidoreductase ThiO 0.0041 0.0385 0.0385
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.023 0.1739
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0041 0.0385 1
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0041 0.0385 0.0385
Loa Loa (eye worm) hypothetical protein 0.0041 0.0385 0.0385
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0041 0.0385 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0041 0.0385 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0486 1 1
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0041 0.0385 0.259
Schistosoma mansoni chromobox protein 0.0084 0.1325 0.1325
Schistosoma mansoni fad oxidoreductase 0.0041 0.0385 0.0385
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0041 0.0385 0.259
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0527 0.3981
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0446 0.9126 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0527 0.7399
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase 0.0041 0.0385 0.0385
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0041 0.0385 0.0385
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0041 0.0385 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0605 0.4564
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0041 0.0385 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0041 0.0385 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0041 0.0385 1
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0041 0.0385 0.2903
Loa Loa (eye worm) hypothetical protein 0.0041 0.0385 0.0385
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0041 0.0385 1
Leishmania major hypothetical protein, conserved 0.0041 0.0385 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1325 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1325 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0041 0.0385 1
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0041 0.0385 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0605 0.4564
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0041 0.0385 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.1325 0.1325
Brugia malayi chromobox protein homolog 3 0.0047 0.0527 0.3981
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0041 0.0385 1
Mycobacterium tuberculosis Possible thiamine biosynthesis oxidoreductase ThiO 0.0041 0.0385 0.0421
Echinococcus granulosus chromobox protein 1 0.0084 0.1325 1
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0041 0.0385 1
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase GlpD2 0.0041 0.0385 0.0385
Loa Loa (eye worm) hypothetical protein 0.0037 0.0308 0.0308
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0041 0.0385 1
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0486 1 1
Brugia malayi Heterochromatin protein 1 0.0084 0.1325 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Echinococcus multilocularis chromobox protein 1 0.0084 0.1325 1
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0041 0.0385 0.0385
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0041 0.0385 1
Toxoplasma gondii hypothetical protein 0.0041 0.0385 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0605 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0527 0.3981
Brugia malayi cDNA sequence BC016226 0.0041 0.0385 0.2903
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.023 0.1739
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0041 0.0385 0.2903
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0041 0.0385 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1889 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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) 19.9526 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
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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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