Detailed information for compound 1295555

Basic information

Technical information
  • TDR Targets ID: 1295555
  • Name: (4-ethoxyphenyl)-[1-(4-nitrobenzoyl)piperidin -4-yl]methanone
  • MW: 382.41 | Formula: C21H22N2O5
  • H donors: 0 H acceptors: 4 LogP: 3.38 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C21H22N2O5/c1-2-28-19-9-5-15(6-10-19)20(24)16-11-13-22(14-12-16)21(25)17-3-7-18(8-4-17)23(26)27/h3-10,16H,2,11-14H2,1H3
  • InChiKey: IAKAUJJYIXVVJP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-ethoxyphenyl)-[1-(4-nitrobenzoyl)-4-piperidyl]methanone
  • (4-ethoxyphenyl)-[1-[(4-nitrophenyl)-oxomethyl]-4-piperidinyl]methanone
  • (4-ethoxyphenyl)-[1-(4-nitrophenyl)carbonylpiperidin-4-yl]methanone
  • ASN 12317258
  • [4-(4-Ethoxy-benzoyl)-piperidin-1-yl]-(4-nitro-phenyl)-methanone
  • ZINC05016818

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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 mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0038 0.0726 0.0726
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0498 0.724
Echinococcus multilocularis importin subunit beta 1 0.0033 0.0569 0.0569
Loa Loa (eye worm) hypothetical protein 0.003 0.0498 0.0481
Schistosoma mansoni hypothetical protein 0.0038 0.0726 0.0726
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0069 0.1647 1
Schistosoma mansoni hypothetical protein 0.0174 0.4758 0.4758
Echinococcus granulosus muscleblind protein 0.018 0.495 0.495
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0569 1
Schistosoma mansoni importin beta-1 0.0033 0.0569 0.0569
Loa Loa (eye worm) hypothetical protein 0.0033 0.0569 0.0552
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0385 1
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.1647 0.1647
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0035 0.0035
Schistosoma mansoni lamin 0.0031 0.0506 0.0506
Echinococcus granulosus tar DNA binding protein 0.0076 0.1866 0.1866
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.3169 0.3157
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3875 0.3864
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0506 0.087
Schistosoma mansoni lamin 0.0031 0.0506 0.0506
Schistosoma mansoni hypothetical protein 0.0038 0.0726 0.0726
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.0726 0.132
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1235 0.2366
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0035 0.0035
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1235 0.1235
Schistosoma mansoni ran 0.0024 0.0312 0.0312
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1866 0.1866
Trichomonas vaginalis importin beta-1, putative 0.0027 0.0385 1
Brugia malayi TAR-binding protein 0.0076 0.1866 0.3663
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.1647 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.3875 0.7791
Loa Loa (eye worm) hypothetical protein 0.018 0.495 0.4941
Brugia malayi RNA, U transporter 1 0.0093 0.2366 0.4691
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.1647 0.1647
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1866 0.1866
Loa Loa (eye worm) hypothetical protein 0.0031 0.0506 0.0489
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1866 0.1866
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.3169 0.6341
Brugia malayi RNA binding protein 0.0076 0.1866 0.3663
Schistosoma mansoni intermediate filament proteins 0.0031 0.0506 0.0506
Echinococcus granulosus lamin dm0 0.0031 0.0506 0.0506
Echinococcus multilocularis lamin dm0 0.0031 0.0506 0.0506
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.0726 0.0726
Schistosoma mansoni ran 0.0024 0.0312 0.0312
Leishmania major hypothetical protein, conserved 0.003 0.0498 0.1396
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1235 0.1219
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.3169 0.6341
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0498 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0726 0.0709
Echinococcus multilocularis muscleblind protein 0.018 0.495 0.495
Loa Loa (eye worm) hypothetical protein 0.012 0.3169 0.3157
Echinococcus multilocularis GPCR, family 2 0.0038 0.0726 0.0726
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1235 0.1235
Echinococcus granulosus lamin 0.0031 0.0506 0.0506
Echinococcus granulosus importin subunit beta 1 0.0033 0.0569 0.0569
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0506 0.0489
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1235 0.1235
Brugia malayi Muscleblind-like protein 0.018 0.495 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.1866 0.1851
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.0726 0.0726
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1866 0.1866
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3875 0.3864
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1866 0.1851
Echinococcus granulosus geminin 0.0174 0.4758 0.4758
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0569 1
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.2038 0.4017
Entamoeba histolytica hypothetical protein 0.0027 0.0385 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0498 0.724
Onchocerca volvulus 0.0031 0.0506 0.5
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.0312 0.0471
Echinococcus multilocularis muscleblind protein 1 0.018 0.495 0.495
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.0726 0.0726
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.1647 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1235 0.1235
Schistosoma mansoni hypothetical protein 0.0082 0.2038 0.2038
Brugia malayi intermediate filament protein 0.0031 0.0506 0.087
Brugia malayi hypothetical protein 0.002 0.0178 0.0195
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1235 0.1235
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.1647 0.5
Leishmania major importin beta-1 subunit, putative 0.0027 0.0385 0.0547
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0069 0.1647 0.1647
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0024 0.0312 0.5
Brugia malayi hypothetical protein 0.003 0.0498 0.0853
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0024 0.0312 0.0295
Echinococcus granulosus intermediate filament protein 0.0031 0.0506 0.0506
Brugia malayi Latrophilin receptor protein 2 0.0038 0.0726 0.132
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0498 0.724
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.1647 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1866 0.1851
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0385 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0083 0.0065
Loa Loa (eye worm) hypothetical protein 0.0015 0.0035 0.0017
Loa Loa (eye worm) hypothetical protein 0.0082 0.2038 0.2024
Loa Loa (eye worm) hypothetical protein 0.003 0.049 0.0473
Toxoplasma gondii HEAT repeat-containing protein 0.0033 0.0569 0.1927
Brugia malayi Importin beta-1 subunit 0.0033 0.0569 0.0999
Schistosoma mansoni hypothetical protein 0.0038 0.0726 0.0726
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.0726 0.0709
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1866 0.1866
Schistosoma mansoni hypothetical protein 0.0174 0.4758 0.4758
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.0385 0.3918
Echinococcus multilocularis lamin 0.0031 0.0506 0.0506
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1235 0.1235
Echinococcus granulosus GTP binding nuclear protein Ran 0.0024 0.0312 0.0312
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0024 0.0312 0.0312
Echinococcus multilocularis musashi 0.0031 0.0506 0.0506
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1866 0.3663
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1235 0.1235
Loa Loa (eye worm) hypothetical protein 0.018 0.495 0.4941
Echinococcus multilocularis geminin 0.0174 0.4758 0.4758
Onchocerca volvulus 0.0031 0.0506 0.5
Echinococcus granulosus GPCR family 2 0.0038 0.0726 0.0726
Toxoplasma gondii aldehyde dehydrogenase 0.0069 0.1647 1
Plasmodium falciparum importin beta, putative 0.0033 0.0569 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0506 0.0489
Plasmodium vivax importin-beta 2, putative 0.0033 0.0569 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0498 1
Schistosoma mansoni hypothetical protein 0.0038 0.0726 0.0726
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1866 0.1866
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0069 0.1647 0.1647
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0498 0.724
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0498 0.1396

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.7865 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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