Detailed information for compound 1407153

Basic information

Technical information
  • TDR Targets ID: 1407153
  • Name: N-(1,3-benzodioxol-5-yl)-4-(3-methylpiperidin -1-yl)-3-nitrobenzamide
  • MW: 383.398 | Formula: C20H21N3O5
  • H donors: 1 H acceptors: 3 LogP: 3.8 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCCN(C1)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc2c(c1)OCO2
  • InChi: 1S/C20H21N3O5/c1-13-3-2-8-22(11-13)16-6-4-14(9-17(16)23(25)26)20(24)21-15-5-7-18-19(10-15)28-12-27-18/h4-7,9-10,13H,2-3,8,11-12H2,1H3,(H,21,24)
  • InChiKey: NUIZDECRIGAJHW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1,3-benzodioxol-5-yl)-4-(3-methyl-1-piperidyl)-3-nitro-benzamide
  • N-(1,3-benzodioxol-5-yl)-4-(3-methyl-1-piperidinyl)-3-nitrobenzamide
  • N-(1,3-benzodioxol-5-yl)-4-(3-methylpiperidin-1-yl)-3-nitro-benzamide
  • MLS000389889
  • SMR000256163
  • T5262686

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni tar DNA-binding 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
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
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus 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
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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 recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni 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
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
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
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 japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0093 0.0234
Echinococcus granulosus protein kinase shaggy 0.0117 0.1026 0.1026
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0517 0.0517
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0707 0.0707
Loa Loa (eye worm) protein kinase domain-containing protein 0.028 0.307 0.7752
Plasmodium falciparum glycogen synthase kinase 3 0.0117 0.1026 0.259
Echinococcus multilocularis casein kinase I delta 0.0351 0.396 0.396
Brugia malayi RNA binding protein 0.0076 0.0517 0.1306
Echinococcus multilocularis casein kinase i 0.0351 0.396 0.396
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0117 0.1026 0.259
Echinococcus granulosus casein kinase i 0.0351 0.396 0.396
Brugia malayi casein kinase 1, delta 0.0351 0.396 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0093 0.0093
Echinococcus multilocularis protein kinase shaggy 0.0117 0.1026 0.1026
Trichomonas vaginalis CK1 family protein kinase 0.0351 0.396 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0313 0.0791
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0351 0.396 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0093 0.0093
Brugia malayi casein kinase I 0.0351 0.396 1
Onchocerca volvulus 0.0117 0.1026 0.259
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0517 0.0517
Echinococcus granulosus casein kinase I delta 0.0351 0.396 0.396
Brugia malayi Protein kinase domain containing protein 0.028 0.307 0.7752
Echinococcus granulosus casein kinase I alpha 0.0351 0.396 0.396
Loa Loa (eye worm) hypothetical protein 0.006 0.0315 0.0796
Trichomonas vaginalis CK1 family protein kinase 0.0351 0.396 1
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0351 0.396 1
Onchocerca volvulus 0.0345 0.3876 0.9788
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0075 0.0188
Loa Loa (eye worm) casein kinase 0.0274 0.2986 0.754
Plasmodium vivax glycogen synthase kinase 3, putative 0.0117 0.1026 0.259
Plasmodium vivax casein kinase 1, putative 0.0351 0.396 1
Toxoplasma gondii casein kinase I 0.0351 0.396 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0517 0.1306
Echinococcus multilocularis casein kinase I gamma 0.028 0.307 0.307
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0313 0.0791
Giardia lamblia Kinase, CMGC GSK 0.0117 0.1026 0.259
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.047 0.1186
Echinococcus multilocularis casein kinase I alpha 0.0351 0.396 0.396
Echinococcus granulosus tar DNA binding protein 0.0076 0.0517 0.0517
Giardia lamblia Kinase, CK1 Casein kinase 0.0351 0.396 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0517 0.0517
Echinococcus multilocularis casein kinase I alpha 0.0351 0.396 0.396
Brugia malayi intracellular kinase 0.0117 0.1026 0.259
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.1004 0.1004
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0117 0.1026 0.1026
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0517 0.0517
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0517 0.0517
Trypanosoma cruzi casein kinase, putative 0.0351 0.396 1
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0351 0.396 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0313 0.0791
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0117 0.1026 0.1026
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0093 0.0093
Trypanosoma cruzi casein kinase, putative 0.0351 0.396 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0517 0.1306
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.1004 0.1004
Echinococcus granulosus casein kinase I alpha 0.0351 0.396 0.396
Trichomonas vaginalis CK1 family protein kinase 0.0351 0.396 1
Entamoeba histolytica casein kinase, putative 0.0351 0.396 1
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0345 0.3876 0.9714
Trypanosoma cruzi casein kinase, putative 0.0351 0.396 1
Schistosoma mansoni serine/threonine protein kinase 0.028 0.307 0.307
Entamoeba histolytica casein kinase 1, putative 0.0351 0.396 1
Echinococcus multilocularis casein kinase I delta 0.0351 0.396 0.396
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0117 0.1026 0.259
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0517 0.1306
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0173 0.0173
Schistosoma mansoni protein kinase 0.0351 0.396 0.396
Trypanosoma cruzi casein kinase, putative 0.0351 0.396 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0075 0.0188
Leishmania major casein kinase, putative 0.0351 0.396 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0117 0.1026 0.259
Schistosoma mansoni hypothetical protein 0.0041 0.0075 0.0075
Brugia malayi TAR-binding protein 0.0076 0.0517 0.1306
Echinococcus granulosus casein kinase I delta 0.0351 0.396 0.396
Brugia malayi jmjC domain containing protein 0.0043 0.0093 0.0234
Plasmodium falciparum casein kinase 1 0.0351 0.396 1
Echinococcus granulosus casein kinase I alpha 0.0351 0.396 0.396
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase 0.0351 0.396 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0117 0.1026 0.1026
Echinococcus granulosus casein kinase I gamma 0.028 0.307 0.307
Schistosoma mansoni serine/threonine protein kinase 0.0351 0.396 0.396
Echinococcus multilocularis casein kinase I alpha 0.0351 0.396 0.396
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0093 0.0093
Loa Loa (eye worm) RNA binding protein 0.0076 0.0517 0.1306
Loa Loa (eye worm) hypothetical protein 0.006 0.0313 0.0791
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0173 0.0173
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0517 0.0517
Onchocerca volvulus 0.0351 0.396 1
Trypanosoma cruzi casein kinase, putative 0.0351 0.396 1
Brugia malayi jmjC domain containing protein 0.0115 0.1004 0.2534
Giardia lamblia Kinase, CMGC GSK 0.0117 0.1026 0.259
Trypanosoma brucei casein kinase I, isoform 2 0.0351 0.396 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5733 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 (binding) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (binding) = 19.9526 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) 20.5962 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) 22.3872 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 (binding) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) 25.1189 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
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae ChEMBL23
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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