Detailed information for compound 1358748

Basic information

Technical information
  • TDR Targets ID: 1358748
  • Name: 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5 -yl]methylsulfanyl]-1H-benzimidazole
  • MW: 368.41 | Formula: C18H16N4O3S
  • H donors: 1 H acceptors: 3 LogP: 3.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)c1noc(n1)CSc1nc2c([nH]1)cccc2
  • InChi: 1S/C18H16N4O3S/c1-23-14-8-7-11(9-15(14)24-2)17-21-16(25-22-17)10-26-18-19-12-5-3-4-6-13(12)20-18/h3-9H,10H2,1-2H3,(H,19,20)
  • InChiKey: AOCNVHLBIRGFAY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylthio]-1H-benzimidazole
  • NCGC00102573-01
  • BAS 11404743

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peptidylprolyl cis/trans isomerase, NIMA-interacting 1 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania infantum peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Neospora caninum peptidyl-prolyl cis-trans isomerase NIMA- interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania mexicana peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Babesia bovis peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Toxoplasma gondii peptidylprolyl isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania donovani peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma japonicum ko:K09578 peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128367 All targets in OG5_128367
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania braziliensis peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni rotamase Get druggable targets OG5_128367 All targets in OG5_128367
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major peptidyl-prolyl cis-trans isomerase, putative peptidylprolyl cis/trans isomerase, NIMA-interacting 1 163 aa 133 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cpg binding protein 0.0032 0.0291 0.0295
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0846 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0068 0.0046
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0613 0.7225 0.909
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0613 0.7225 1
Echinococcus multilocularis expressed protein 0.004 0.0392 0.0398
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.0381 0.041
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.3318 0.3367
Echinococcus multilocularis cpg binding protein 0.0032 0.0291 0.0295
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0064 0.0674 0.0684
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0846 1 1
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0673 0.7942 1
Brugia malayi hypothetical protein 0.0286 0.3318 0.3304
Schistosoma mansoni cpg binding protein 0.0032 0.0291 0.0295
Echinococcus granulosus cpg binding protein 0.0032 0.0291 0.0295
Onchocerca volvulus 0.003 0.0271 0.0023
Echinococcus multilocularis musashi 0.0028 0.0249 0.0252
Trypanosoma brucei hypothetical protein, conserved 0.0673 0.7942 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0846 1 0.5
Echinococcus multilocularis lamin 0.0028 0.0249 0.0252
Trichomonas vaginalis rotamase, putative 0.004 0.0392 0.0012
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0846 1 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0271 0.0249
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0613 0.7225 0.7219
Echinococcus multilocularis lamin dm0 0.0028 0.0249 0.0252
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0673 0.7942 1
Schistosoma mansoni lamin 0.0028 0.0249 0.0252
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0613 0.7225 0.7332
Schistosoma mansoni cpg binding protein 0.003 0.0271 0.0275
Schistosoma mansoni hypothetical protein 0.0058 0.0606 0.0615
Echinococcus granulosus lamin 0.0028 0.0249 0.0252
Schistosoma mansoni rotamase 0.004 0.0392 0.0398
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0613 0.7225 0.909
Echinococcus granulosus microtubule associated protein 2 0.0833 0.9854 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0068 0.0046
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0613 0.7225 0.909
Onchocerca volvulus 0.0846 1 1
Schistosoma mansoni lamin 0.0028 0.0249 0.0252
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.3318 0.3367
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0613 0.7225 0.7115
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0039 0.0381 0.0451
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0249 0.0227
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0613 0.7225 0.5
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0092 0.0071
Onchocerca volvulus 0.0058 0.0606 0.0366
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0249 0.0229
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0673 0.7942 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0846 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.0381 0.041
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0286 0.3318 0.3303
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0606 0.0586
Echinococcus multilocularis dnaJ subfamily B 0.043 0.5038 0.5112
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0613 0.7225 0.7219
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0249 0.0227
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0074 0.0075
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0846 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.9854 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0242 0.0221
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0039 0.0381 0.041
Schistosoma mansoni hypothetical protein 0.043 0.5038 0.5112
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0613 0.7225 0.7219
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.004 0.0392 0.0371
Trypanosoma brucei Enriched in surface-labeled proteome protein 12 0.0673 0.7942 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0074 0.0075
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0846 1 1
Wolbachia endosymbiont of Brugia malayi parvulin-like peptidyl-prolyl isomerase, PPID 0.0012 0.0057 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0846 1 1
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.004 0.0392 0.0372
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0846 1 0.5
Echinococcus granulosus intermediate filament protein 0.0028 0.0249 0.0252
Loa Loa (eye worm) hypothetical protein 0.0014 0.0074 0.0052
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0613 0.7225 0.7332
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0092 0.007
Brugia malayi CXXC zinc finger family protein 0.003 0.0271 0.0251
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0846 1 1
Echinococcus granulosus expressed protein 0.004 0.0392 0.0398
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0613 0.7225 1
Brugia malayi intermediate filament protein 0.0028 0.0249 0.0229
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0846 1 1
Echinococcus granulosus lamin dm0 0.0028 0.0249 0.0252
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0613 0.7225 0.7219
Schistosoma mansoni survival motor neuron protein 0.0058 0.0606 0.0615
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0673 0.7942 1
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0673 0.7942 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0613 0.7225 0.7115
Toxoplasma gondii peptidylprolyl isomerase 0.0039 0.0381 0.0451
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0022 0.0022
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0392 0.0012
Trypanosoma brucei hypothetical protein, conserved 0.0673 0.7942 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0249 0.0227
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.0593 0.0747
Schistosoma mansoni intermediate filament proteins 0.0028 0.0249 0.0252
Echinococcus granulosus dnaJ subfamily B 0.043 0.5038 0.5112
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0846 1 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0613 0.7225 0.7115
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0613 0.7225 0.7332
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0613 0.7225 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.9854 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 3.1623 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 for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 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) 17.7828 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) 35.4813 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) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.