Detailed information for compound 1405091

Basic information

Technical information
  • TDR Targets ID: 1405091
  • Name: 2-[3-[di(phenyl)methyl]-1,2,4-oxadiazol-5-yl] acetonitrile
  • MW: 275.305 | Formula: C17H13N3O
  • H donors: 0 H acceptors: 3 LogP: 3.24 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCc1onc(n1)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C17H13N3O/c18-12-11-15-19-17(20-21-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,11H2
  • InChiKey: CBJIYVLYWQOWAF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-[di(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanenitrile
  • T5386526
  • ZINC04206111

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
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 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7114 1
Brugia malayi MH1 domain containing protein 0.001 0.009 0.0316
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0599 0.2108
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.3418 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.0599 0.2108
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.009 0.0316
Loa Loa (eye worm) Smad1 0.001 0.009 0.0316
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7114 1
Schistosoma mansoni cpg binding protein 0.0037 0.0639 0.0578
Brugia malayi MH1 domain containing protein 0.001 0.009 0.0316
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0168 0.0104
Leishmania major hypothetical protein, conserved 0.003 0.0512 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0108 0.0044
Onchocerca volvulus 0.0035 0.0599 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0512 0.5
Brugia malayi MH2 domain containing protein 0.001 0.009 0.0316
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7114 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7114 1
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.7114 0.5
Echinococcus granulosus cpg binding protein 0.0037 0.0639 0.0578
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7114 1
Brugia malayi hypothetical protein 0.003 0.0512 0.1802
Schistosoma mansoni cpg binding protein 0.0037 0.0639 0.0578
Echinococcus granulosus Smad4 0.001 0.009 0.0025
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0106 0.0372
Echinococcus multilocularis Smad4 0.001 0.009 0.0025
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.3418 0.5
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0168 0.0104
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.009 0.0025
Schistosoma mansoni Smad4 0.001 0.009 0.0025
Schistosoma mansoni hypothetical protein 0.0205 0.4078 0.4039
Brugia malayi MH2 domain containing protein 0.001 0.009 0.0316
Echinococcus granulosus smad 0.001 0.009 0.0025
Brugia malayi MH2 domain containing protein 0.0144 0.284 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0512 0.5
Echinococcus multilocularis smad 0.001 0.009 0.0025
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7114 1
Schistosoma mansoni smad1 5 8 and 0.001 0.009 0.0025
Schistosoma mansoni smad 0.001 0.009 0.0025
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7114 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0512 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0512 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.009 0.0025
Schistosoma mansoni smad1 5 8 and 0.001 0.009 0.0025
Brugia malayi hypothetical protein 0.002 0.0291 0.1025
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.009 0.0316
Schistosoma mansoni hypothetical protein 0.0205 0.4078 0.4039
Schistosoma mansoni cpg binding protein 0.0035 0.0599 0.0537
Schistosoma mansoni hypothetical protein 0.0014 0.0168 0.0104
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7114 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0512 0.1802
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.009 0.0025
Echinococcus multilocularis geminin 0.0205 0.4078 0.4039
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0108 0.0044
Schistosoma mansoni smad1 5 8 and 0.001 0.009 0.0025
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0108 0.0382
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.3418 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.7114 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.0639 0.0578
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1395 0.1338
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.7114 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.009 0.0025
Echinococcus granulosus geminin 0.0205 0.4078 0.4039
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.009 0.0025
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0512 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.7114 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0512 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.284 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.284 1
Brugia malayi Smad1 0.001 0.009 0.0316
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1234 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 3.6964 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) 4.1475 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 ATXN expression. (Class of assay: confirmatory) 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 for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 15.8489 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) 16.3601 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) 30.1313 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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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