Detailed information for compound 821861

Basic information

Technical information
  • TDR Targets ID: 821861
  • Name: 2-chloro-N-[3-[(4-methyl-1,2,5-oxadiazol-3-yl )oxy]propyl]-4-nitroaniline
  • MW: 312.709 | Formula: C12H13ClN4O4
  • H donors: 1 H acceptors: 4 LogP: 2.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(ccc1NCCCOc1nonc1C)[N+](=O)[O-]
  • InChi: 1S/C12H13ClN4O4/c1-8-12(16-21-15-8)20-6-2-5-14-11-4-3-9(17(18)19)7-10(11)13/h3-4,7,14H,2,5-6H2,1H3
  • InChiKey: JMDGWNZNEMVRMI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-chloro-N-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-4-nitro-aniline
  • (2-chloro-4-nitro-phenyl)-[3-(4-methylfurazan-3-yl)oxypropyl]amine
  • ZINC04547987
  • BIM-0006411.P001
  • A2292/0096560
  • MLS000728688
  • N-(2-chloro-4-nitrophenyl)-N-{3-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl}amine
  • SMR000306967
  • CBMicro_006493

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli O157:H7 Shiga toxin Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni katanin P80 subunit Shiga toxin   89 aa 72 aa 23.6 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Schistosoma japonicum Katanin p80 WD40-containing subunit B1, putative Shiga toxin   89 aa 72 aa 23.6 %
Echinococcus granulosus imidazolonepropionase Shiga toxin   89 aa 94 aa 25.5 %
Echinococcus multilocularis imidazolonepropionase Shiga toxin   89 aa 94 aa 26.6 %
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 %
Trichomonas vaginalis coatomer beta subunit, putative Shiga toxin   89 aa 87 aa 27.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0022 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.0022 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0381 0.4695
Schistosoma mansoni hypothetical protein 0.0041 0.0075 0.0271
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0801 0.3273
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0022 0.0052
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.017 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.2431 1
Entamoeba histolytica hypothetical protein 0.0043 0.0081 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0022 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0022 1
Mycobacterium tuberculosis Probable histidinol dehydrogenase HisD (HDH) 0.3378 1 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0059 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.017 0.0149
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0059 0.0209
Loa Loa (eye worm) hypothetical protein 0.006 0.0131 0.1544
Brugia malayi hypothetical protein 0.0286 0.0801 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0022 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0022 1
Echinococcus multilocularis geminin 0.0205 0.0561 0.2279
Brugia malayi Pre-SET motif family protein 0.0036 0.0059 0.0638
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0081 0.03
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0059 0.0209
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0022 0.0052
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0022 0.0052
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0022 0.0052
Schistosoma mansoni hypothetical protein 0.0058 0.0125 0.0481
Schistosoma mansoni survival motor neuron protein 0.0058 0.0125 0.0481
Loa Loa (eye worm) hypothetical protein 0.0041 0.0075 0.0829
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0022 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.017 0.0149
Trypanosoma brucei unspecified product 0.0023 0.0022 1
Schistosoma mansoni hypothetical protein 0.0205 0.0561 0.2279
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0022 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0059 0.0209
Loa Loa (eye worm) hypothetical protein 0.0036 0.0059 0.0638
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0055 0.0192
Echinococcus multilocularis dna polymerase eta 0.0023 0.0022 0.0052
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0022 1
Entamoeba histolytica hypothetical protein 0.0043 0.0081 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0022 0.016
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.017 0.0149
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.017 0.0149
Loa Loa (eye worm) hypothetical protein 0.0023 0.0022 0.016
Entamoeba histolytica hypothetical protein 0.0043 0.0081 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0022 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0022 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.2431 1
Echinococcus granulosus geminin 0.0205 0.0561 0.2279
Echinococcus granulosus dna polymerase eta 0.0023 0.0022 0.0052
Brugia malayi Pre-SET motif family protein 0.0251 0.07 0.8716
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.017 0.0667
Onchocerca volvulus 0.0058 0.0125 0.0888
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0059 0.0209
Schistosoma mansoni hypothetical protein 0.0043 0.0081 0.03
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0022 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.0022 0.0052
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0801 0.3273
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0022 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0131 0.1544
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.017 1
Brugia malayi hypothetical protein 0.0043 0.0081 0.0915
Mycobacterium ulcerans histidinol dehydrogenase 0.3378 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0125 0.1471
Schistosoma mansoni DNA polymerase eta 0.0023 0.0022 0.0052
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0059 0.0209
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.07 0.8716
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0081 0.03
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0131 0.1544
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0022 0.0052
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0022 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.017 0.0667
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0803 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0075 0.0829
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0131 0.1544
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.017 0.0667
Schistosoma mansoni hypothetical protein 0.0205 0.0561 0.2279
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0022 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0022 0.016
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0022 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0022 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0022 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0059 0.0209
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.017 0.0667
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0381 0.4695
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0081 0.03
Entamoeba histolytica hypothetical protein 0.0043 0.0081 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0022 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0022 0.016
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0059 0.0209
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0022 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.2431 1
Onchocerca volvulus 0.0286 0.0803 1
Brugia malayi MH2 domain containing protein 0.0144 0.0381 0.4695
Loa Loa (eye worm) hypothetical protein 0.0286 0.0801 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1413 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3981 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.92 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) 1.2589 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 (functional) 2.9093 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) = 5.6234 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) = 6.3096 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) 7.9433 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 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) = 12.6483 um PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 20.5962 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) = 22.4921 um PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (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

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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