Detailed information for compound 1393218

Basic information

Technical information
  • TDR Targets ID: 1393218
  • Name: 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]m ethyl]-4-(phenylmethyl)piperazine
  • MW: 348.441 | Formula: C21H24N4O
  • H donors: 0 H acceptors: 2 LogP: 3.34 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C21H24N4O/c1-17-7-9-19(10-8-17)21-22-20(26-23-21)16-25-13-11-24(12-14-25)15-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
  • InChiKey: XMGVPWCHNGIRGA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(benzyl)-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine
  • STK151256
  • 1-benzyl-4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
  • MLS000114570
  • SMR000077702
  • MLS000064812

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) MH2 domain-containing protein 0.0245 0.8298 0.8163
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0096 0.2038 0.6484
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0108 0.2553 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0108 0.2553 0.1963
Trypanosoma brucei ornithine decarboxylase 0.0122 0.3144 1
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0122 0.3144 1
Brugia malayi MH2 domain containing protein 0.0245 0.8298 0.8214
Loa Loa (eye worm) FAD binding domain-containing protein 0.0067 0.0821 0.0094
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0108 0.2553 0.7333
Trichomonas vaginalis pyridoxal-dependent decarboxylase, putative 0.0122 0.3144 1
Trichomonas vaginalis sulfite reductase, putative 0.0108 0.2553 0.8122
Mycobacterium ulcerans diaminopimelate decarboxylase LysA 0.0122 0.3144 1
Trichomonas vaginalis ornithine decarboxylase, putative 0.0122 0.3144 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0108 0.2553 0.1887
Schistosoma mansoni survival motor neuron protein 0.0058 0.0467 0.0697
Brugia malayi Pyridoxal-dependent decarboxylase, pyridoxal binding domain containing protein 0.0122 0.3144 0.2808
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Entamoeba histolytica ornithine decarboxylase, putative 0.0122 0.3144 0.5
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.093 0.0485
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0108 0.2553 0.7333
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0067 0.0821 0.1957
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.093 0.0119
Schistosoma mansoni lipoxygenase 0.0084 0.1558 0.4582
Mycobacterium tuberculosis Diaminopimelate decarboxylase LysA (DAP decarboxylase) 0.0122 0.3144 1
Leishmania major p450 reductase, putative 0.0108 0.2553 0.7333
Brugia malayi FAD binding domain containing protein 0.0108 0.2553 0.2188
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.093 0.0119
Toxoplasma gondii diaminopimelate decarboxylase 0.0122 0.3144 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0108 0.2553 0.4658
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0108 0.2553 0.1887
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0108 0.2553 0.5
Loa Loa (eye worm) pyridoxal-dependent decarboxylase 0.0122 0.3144 0.26
Brugia malayi flavodoxin family protein 0.0108 0.2553 0.2188
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0108 0.2553 0.1887
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0108 0.2553 0.1887
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0122 0.3144 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.093 0.2345
Giardia lamblia Ornithine decarboxylase 0.0122 0.3144 1
Leishmania major cytochrome P450 reductase, putative 0.0096 0.2038 0.5007
Loa Loa (eye worm) transcription factor SMAD2 0.0245 0.8298 0.8163
Onchocerca volvulus 0.0122 0.3144 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.2553 0.1963
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0122 0.3144 1
Chlamydia trachomatis sulfite reductase 0.0067 0.0821 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Schistosoma mansoni lipoxygenase 0.0121 0.3079 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0054 0.0306 0.0123
Schistosoma mansoni hypothetical protein 0.0058 0.0467 0.0697
Brugia malayi FAD binding domain containing protein 0.0067 0.0821 0.0371
Trichomonas vaginalis ornithine decarboxylase, putative 0.0122 0.3144 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Trypanosoma cruzi p450 reductase, putative 0.0108 0.2553 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0108 0.2553 0.8128
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0122 0.3144 1
Mycobacterium leprae PROBABLE DIAMINOPIMELATE DECARBOXYLASE LYSA (DAP DECARBOXYLASE) 0.0047 0 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0121 0.3079 0.246
Leishmania major ornithine decarboxylase, putative 0.0122 0.3144 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0121 0.3079 0.246
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0108 0.2553 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1585 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 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) = 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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

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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