Detailed information for compound 1425348

Basic information

Technical information
  • TDR Targets ID: 1425348
  • Name: N-[(4-ethoxyphenyl)methyl]-2-(5-pyrrolidin-1- ylsulfonylindol-1-yl)propanamide
  • MW: 455.57 | Formula: C24H29N3O4S
  • H donors: 1 H acceptors: 3 LogP: 3.32 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)CNC(=O)C(n1ccc2c1ccc(c2)S(=O)(=O)N1CCCC1)C
  • InChi: 1S/C24H29N3O4S/c1-3-31-21-8-6-19(7-9-21)17-25-24(28)18(2)27-15-12-20-16-22(10-11-23(20)27)32(29,30)26-13-4-5-14-26/h6-12,15-16,18H,3-5,13-14,17H2,1-2H3,(H,25,28)
  • InChiKey: LQDYAKCBOQERQN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-ethoxyphenyl)methyl]-2-(5-1-pyrrolidinylsulfonyl-1-indolyl)propanamide
  • N-(4-ethoxybenzyl)-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, 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
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
Loa Loa (eye worm) exodeoxyribonuclease III family 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, 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
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 donovani apurinic/apyrimidinic endonuclease-redox protein 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania braziliensis 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
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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, 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
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major apurinic/apyrimidinic endonuclease-redox 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Schistosoma mansoni ap endonuclease 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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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 vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Trypanosoma congolense apurinic/apyrimidinic 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
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
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) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0128 0.2753 0.2753
Loa Loa (eye worm) hypothetical protein 0.0276 0.6647 0.6647
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.035 0.0527
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0854 0.0854
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0047 0.0643 0.0967
Plasmodium vivax SET domain protein, putative 0.0036 0.035 0.5447
Toxoplasma gondii isocitrate dehydrogenase 0.0047 0.0643 1
Schistosoma mansoni hypothetical protein 0.0128 0.2756 0.4147
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2753 0.4141
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0047 0.0643 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.6003 0.6003
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0128 0.2756 0.4147
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0047 0.0643 1
Brugia malayi isocitrate dehydrogenase 0.0047 0.0643 0.0643
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2753 0.4141
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0854 0.3098
Schistosoma mansoni hypothetical protein 0.0128 0.2756 0.4147
Trichomonas vaginalis set domain proteins, putative 0.0286 0.6915 1
Brugia malayi Pre-SET motif family protein 0.0036 0.035 0.035
Loa Loa (eye worm) TAR-binding protein 0.0128 0.2753 0.2753
Onchocerca volvulus 0.0286 0.6915 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0854 0.1285
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0047 0.0643 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0128 0.2756 0.2756
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.035 0.5447
Loa Loa (eye worm) latrophilin receptor protein 2 0.0128 0.2756 0.2756
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2753 0.4141
Brugia malayi Calcitonin receptor-like protein seb-1 0.0404 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0854 0.3098
Brugia malayi TAR-binding protein 0.0128 0.2753 0.2753
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.035 0.1271
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0854 0.1285
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2753 0.4141
Echinococcus granulosus GPCR family 2 0.0128 0.2756 1
Brugia malayi RNA binding protein 0.0128 0.2753 0.2753
Brugia malayi RNA recognition motif domain containing protein 0.0128 0.2753 0.2753
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0047 0.0643 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0047 0.0643 0.2333
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0047 0.0643 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.035 0.1271
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0854 0.3098
Echinococcus multilocularis GPCR, family 2 0.0128 0.2756 1
Loa Loa (eye worm) hypothetical protein 0.0404 1 1
Brugia malayi Isocitrate dehydrogenase 0.0047 0.0643 0.0643
Schistosoma mansoni hypothetical protein 0.0276 0.6647 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0047 0.0643 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0315 0.1144
Toxoplasma gondii isocitrate dehydrogenase 0.0047 0.0643 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0047 0.0643 0.2333
Loa Loa (eye worm) isocitrate dehydrogenase 0.0047 0.0643 0.0643
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.035 0.0527
Echinococcus multilocularis tar DNA binding protein 0.0128 0.2753 0.9987
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0128 0.2756 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.035 0.035
Brugia malayi Latrophilin receptor protein 2 0.0128 0.2756 0.2756
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0128 0.2756 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0047 0.0643 0.2333
Echinococcus granulosus tar DNA binding protein 0.0128 0.2753 0.9987
Schistosoma mansoni hypothetical protein 0.0128 0.2756 0.4147
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0047 0.0643 1
Brugia malayi latrophilin 2 splice variant baaae 0.0276 0.6647 0.6647
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.035 0.1271
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0854 0.0854
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.035 0.0527
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0047 0.0643 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0047 0.0643 0.2333
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0404 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0128 0.2756 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.2756 0.2756
Loa Loa (eye worm) RNA binding protein 0.0128 0.2753 0.2753
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0128 0.2756 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0854 0.3098
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.035 0.0527
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0047 0.0643 0.2333
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2753 0.4141
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0047 0.0643 0.2333
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0854 0.1285
Brugia malayi Pre-SET motif family protein 0.0251 0.6003 0.6003

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 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) 9.285 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 11.6891 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) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 15.003 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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