Detailed information for compound 1353330

Basic information

Technical information
  • TDR Targets ID: 1353330
  • Name: 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-ethyl piperidine-1-carbothioamide; oxalic acid
  • MW: 406.499 | Formula: C19H26N4O4S
  • H donors: 3 H acceptors: 5 LogP: 3.1 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.CCN=C(N1CCC(CC1)c1[nH]c2c(n1)cc(c(c2)C)C)S
  • InChi: 1S/C17H24N4S.C2H2O4/c1-4-18-17(22)21-7-5-13(6-8-21)16-19-14-9-11(2)12(3)10-15(14)20-16;3-1(4)2(5)6/h9-10,13H,4-8H2,1-3H3,(H,18,22)(H,19,20);(H,3,4)(H,5,6)
  • InChiKey: SWISMRCDKYVAFU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-ethyl-piperidine-1-carbothioamide; oxalic acid
  • 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-ethyl-1-piperidinecarbothioamide; oxalic acid
  • 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-ethyl-piperidine-1-carbothioamide; ethanedioic acid
  • MLS000557135
  • SMR000173484
  • 4-(5,6-Dimethyl-1H-benzoimidazol-2-yl)-piperidine-1-carbothioic acid ethylamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein 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
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
Leishmania infantum 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
Trypanosoma cruzi 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
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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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 vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III 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 tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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 mexicana apurinic/apyrimidinic endonuclease-redox protein,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
Echinococcus granulosus 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Echinococcus multilocularis 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Theileria parva hypothetical protein 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
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
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.354 0.354
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.354 0.354
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.354 0.354
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.354 0.354
Echinococcus granulosus FTZ F1 alpha 0.0012 0.354 0.354
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.354 0.354
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.354 0.354
Loa Loa (eye worm) hypothetical protein 0.0012 0.354 0.354
Brugia malayi nuclear hormone receptor 0.0012 0.354 0.354
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.354 0.354
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.354 0.354
Schistosoma mansoni ap endonuclease 0.0023 1 1
Schistosoma mansoni ap endonuclease 0.0023 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.354 0.354
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.354 0.354
Toxoplasma gondii exonuclease III APE 0.0023 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.354 0.354
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.354 0.354
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.354 0.354
Brugia malayi nuclear receptor NHR-88 0.0012 0.354 0.354
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.354 0.354
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.354 0.354
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.354 0.354
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 1 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.354 0.354
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.354 0.354
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.354 0.354
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.354 0.354
Loa Loa (eye worm) hypothetical protein 0.0012 0.354 0.354
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.354 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.354 0.354
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 1 0.5
Onchocerca volvulus 0.0012 0.354 0.5
Brugia malayi steroid hormone receptor 0.0012 0.354 0.354
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.354 0.354
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.354 0.354
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.354 0.354
Loa Loa (eye worm) hypothetical protein 0.0012 0.354 0.354
Loa Loa (eye worm) hypothetical protein 0.0012 0.354 0.354
Trichomonas vaginalis ap endonuclease, putative 0.0023 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.354 0.354
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.354 0.354
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 1 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.354 0.354
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.354 0.354
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.354 0.354
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.354 0.354
Schistosoma mansoni thyroid hormone receptor 0.0012 0.354 0.354
Schistosoma mansoni nuclear hormone receptor 0.0012 0.354 0.354
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.354 0.354
Loa Loa (eye worm) hypothetical protein 0.0012 0.354 0.354
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.354 0.354
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 1 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 1 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.354 0.354
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.354 0.354
Brugia malayi ecdysteroid receptor 0.0012 0.354 0.354
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.354 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 1 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0023 1 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.354 0.354
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.354 0.354
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.354 0.354
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.354 0.354
Schistosoma mansoni coup transcription factor 0.0012 0.354 0.354
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.354 0.354
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.354 0.354
Schistosoma mansoni thyroid hormone receptor 0.0012 0.354 0.354
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.354 0.354
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.354 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.354 0.354
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.354 0.354
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.354 0.354
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.354 0.354
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.354 0.354
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 1 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.354 0.354
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.354 0.354
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.354 0.354
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.354 0.354
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.354 0.354
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.354 0.354
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 1 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.354 0.354

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0141 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7375 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) = 2.8184 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (binding) = 56.2341 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) 79.4328 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

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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