Detailed information for compound 1285952

Basic information

Technical information
  • TDR Targets ID: 1285952
  • Name: ethyl 4-[[5-(4-methylpiperidine-1-carbonyl)1H -imidazole-4-carbonyl]amino]benzoate
  • MW: 384.429 | Formula: C20H24N4O4
  • H donors: 2 H acceptors: 4 LogP: 2.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)NC(=O)c1[nH]cnc1C(=O)N1CCC(CC1)C
  • InChi: 1S/C20H24N4O4/c1-3-28-20(27)14-4-6-15(7-5-14)23-18(25)16-17(22-12-21-16)19(26)24-10-8-13(2)9-11-24/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22)(H,23,25)
  • InChiKey: INBYLVDUVQKDIJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[[5-[(4-methyl-1-piperidinyl)-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]benzoic acid ethyl ester
  • 4-[[5-(4-methylpiperidine-1-carbonyl)1H-imidazole-4-carbonyl]amino]benzoic acid ethyl ester
  • ethyl 4-[[5-(4-methylpiperidin-1-yl)carbonyl-1H-imidazol-4-yl]carbonylamino]benzoate
  • ILP-I-113
  • MLS000849577
  • SMR000465868

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni tar DNA-binding protein 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, 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
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Schistosoma mansoni ap endonuclease 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) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Trypanosoma brucei gambiense 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
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi RNA recognition motif domain containing 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA 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
Theileria parva 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 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi apurinic/apyrimidinic 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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 tar DNA 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis ap endonuclease, 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 tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0662 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0662 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0122 0.0122
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0122 0.0122
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0662 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0122 0.0122
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3423 0.4963
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0662 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3423 0.4963
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Brugia malayi MH2 domain containing protein 0.0144 0.6896 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0122 0.0122
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0122 0.0122
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0122 0.0177
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0122 0.5
Brugia malayi RNA binding protein 0.0076 0.3423 0.4963
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0122 0.0177
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0122 0.0122
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0122 0.0122
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0122 0.0177
Loa Loa (eye worm) hypothetical protein 0.0012 0.0122 0.0177
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0122 0.0122
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0122 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0122 0.0122
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0662 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0122 0.0122
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0662 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0122 0.0177
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0662 0.5
Brugia malayi TAR-binding protein 0.0076 0.3423 0.4963
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0662 0.0959
Loa Loa (eye worm) hypothetical protein 0.0012 0.0122 0.0177
Loa Loa (eye worm) RNA binding protein 0.0076 0.3423 0.4963
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0662 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0662 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0122 0.0177
Schistosoma mansoni ap endonuclease 0.0023 0.0662 0.0662
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0012 0.0122 0.0177
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0122 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0122 0.0177
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0122 0.0177
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0122 0.0177
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0662 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0662 0.0959
Brugia malayi nuclear hormone receptor 0.0012 0.0122 0.0177
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0122 0.0177
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0122 0.0122
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3423 0.3423
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Loa Loa (eye worm) hypothetical protein 0.0012 0.0122 0.0177
Loa Loa (eye worm) hypothetical protein 0.0012 0.0122 0.0177
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0122 0.0177
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0122 0.0122
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0122 0.0122
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0122 0.0122
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0122 0.0177
Brugia malayi steroid hormone receptor 0.0012 0.0122 0.0177
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0122 0.0177
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6896 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3423 0.4963
Schistosoma mansoni coup transcription factor 0.0012 0.0122 0.0122
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0122 0.0177
Brugia malayi nuclear receptor NHR-88 0.0012 0.0122 0.0177
Brugia malayi ecdysteroid receptor 0.0012 0.0122 0.0177
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0122 0.0177
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0122 0.0177
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0122 0.0122
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0122 0.0122
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0012 0.0122 0.0177
Loa Loa (eye worm) hypothetical protein 0.0012 0.0122 0.0177
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0662 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0122 0.0177
Echinococcus granulosus tar DNA binding protein 0.0076 0.3423 0.3423
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0662 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0122 0.0122
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0122 0.0122
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0662 0.5
Onchocerca volvulus 0.0012 0.0122 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0122 0.0122
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0122 0.0177
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0122 0.0177
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0122 0.0122
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0662 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0122 0.0122
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0122 0.0177
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0122 0.0177
Schistosoma mansoni ap endonuclease 0.0023 0.0662 0.0662
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0012 0.0122 0.0177
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0122 0.0122
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0122 0.0177
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0122 0.0177
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0122 0.0122
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0122 0.0177
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0122 0.0122
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0662 0.0662
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6896 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0122 0.0122
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0122 0.0177
Toxoplasma gondii exonuclease III APE 0.0023 0.0662 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0122 0.0122
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0122 0.0122
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0662 0.0662

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0447 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1778 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) 0.2818 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.2995 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) 8.2753 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) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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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