Detailed information for compound 1371930

Basic information

Technical information
  • TDR Targets ID: 1371930
  • Name: (4-ethoxyphenyl)-pyrrolidin-1-ylmethanone
  • MW: 219.28 | Formula: C13H17NO2
  • H donors: 0 H acceptors: 1 LogP: 2.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)C(=O)N1CCCC1
  • InChi: 1S/C13H17NO2/c1-2-16-12-7-5-11(6-8-12)13(15)14-9-3-4-10-14/h5-8H,2-4,9-10H2,1H3
  • InChiKey: NNNYSOBABPYXSK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-ethoxyphenyl)-pyrrolidin-1-yl-methanone
  • (4-ethoxyphenyl)-1-pyrrolidinylmethanone
  • MLS000526204
  • (4-Ethoxy-phenyl)-pyrrolidin-1-yl-methanone
  • SBB005988
  • TimTec1_000738
  • SMR000116678
  • AG-690/12886898
  • BAS 00784512
  • ZINC00123297

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) 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
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
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
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
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 Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
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
Brugia malayi mbt repeat family protein 0.0058 0.0109 0.0569
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0169 0.0879 0.4585
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0093 0.0722
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0093 0.0433
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0104 0.0434 0.0668
Schistosoma mansoni amine oxidase 0.0104 0.0434 0.2031
Schistosoma mansoni hypothetical protein 0.035 0.2138 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0093 0.0433
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.6501 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0169 0.0879 0.4585
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.1284 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0112 0.0106
Loa Loa (eye worm) hypothetical protein 0.0104 0.0434 0.1873
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0093 0.0484
Echinococcus multilocularis protoporphyrinogen oxidase 0.0104 0.0434 0.0668
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0169 0.0879 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0989 0.6567 0.6411
Schistosoma mansoni amine oxidase 0.0104 0.0434 0.2031
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0112 0.0584
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0989 0.6567 0.6411
Loa Loa (eye worm) hypothetical protein 0.0104 0.0434 0.1873
Schistosoma mansoni dihydroorotate dehydrogenase 0.0169 0.0879 0.4109
Trichomonas vaginalis glutaminase, putative 0.0318 0.1916 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0164 0.0253
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0112 0.0584
Onchocerca volvulus 0.0104 0.0434 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0164 0.0858
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0164 0.0253
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1484 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0128 0.06 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.1284 0.1975
Loa Loa (eye worm) hypothetical protein 0.0104 0.0434 0.1873
Trypanosoma cruzi UDP-galactopyranose mutase 0.0104 0.0434 0.3764
Echinococcus multilocularis 0.0104 0.0434 0.0668
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0066 0.0166 0.0255
Leishmania major dihydroorotate dehydrogenase 0.0169 0.0879 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0169 0.0879 0.0503
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0093 0.0433
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0169 0.0879 0.0464
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0066 0.0166 0.1294
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0093 0.0722
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0093 0.0143
Loa Loa (eye worm) hypothetical protein 0.0104 0.0434 0.1873
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0169 0.0879 1
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0109 0.009
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0109 0.0168
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0109 0.0849
Schistosoma mansoni glutaminase 0.0318 0.1916 0.8963
Plasmodium falciparum dihydroorotate dehydrogenase 0.0169 0.0879 0.0725
Echinococcus granulosus lysine specific histone demethylase 1A 0.0104 0.0434 0.3383
Entamoeba histolytica fatty acid elongase, putative 0.0128 0.06 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0164 0.0393
Mycobacterium ulcerans glutaminase 0.0318 0.1916 0.1549
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0164 0.128
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1379 0.9275 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0066 0.0166 0.0867
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0093 0.0143
Brugia malayi amine oxidase, flavin-containing family protein 0.0104 0.0434 0.2266
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0109 0.0849
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0164 0.128
Entamoeba histolytica fatty acid elongase, putative 0.0128 0.06 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0066 0.0166 0.0255
Loa Loa (eye worm) hypothetical protein 0.0104 0.0434 0.1873
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0109 0.0168
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0989 0.6567 0.6937
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0989 0.6567 1
Loa Loa (eye worm) MBCTL1 0.0066 0.0164 0.0393
Loa Loa (eye worm) hypothetical protein 0.0058 0.0112 0.0106
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0989 0.6567 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0169 0.0879 0.0725
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0104 0.0434 0.2031
Trypanosoma cruzi UDP-galactopyranose mutase 0.0104 0.0434 0.3764
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0109 0.051
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0066 0.0166 0.1294
Brugia malayi glutaminase DH11.1 0.0318 0.1916 1
Brugia malayi SWIRM domain containing protein 0.0104 0.0434 0.2266
Entamoeba histolytica fatty acid elongase, putative 0.0128 0.06 1
Entamoeba histolytica fatty acid elongase, putative 0.0128 0.06 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.0434 0.1873
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0169 0.0879 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0104 0.0434 0.3383
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0164 0.0769
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0109 0.051
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0989 0.6567 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0109 0.009
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0109 0.051
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0066 0.0166 0.2767
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0169 0.0879 1
Loa Loa (eye worm) glutaminase 2 0.0318 0.1916 1
Brugia malayi hypothetical protein 0.0104 0.0434 0.2266
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0169 0.0879 1
Brugia malayi mbt repeat family protein 0.0058 0.0109 0.0569
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0989 0.6567 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0104 0.0434 0.2031
Loa Loa (eye worm) glutaminase 0.0318 0.1916 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0989 0.6567 0.6411
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0169 0.0879 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3981 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 1.4125 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) 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 (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 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

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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