Detailed information for compound 1318397

Basic information

Technical information
  • TDR Targets ID: 1318397
  • Name: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl ]-4-(2-methylphenyl)sulfanylpiperidine
  • MW: 329.46 | Formula: C18H23N3OS
  • H donors: 0 H acceptors: 2 LogP: 3.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccccc1SC1CCN(CC1)Cc1onc(n1)C1CC1
  • InChi: 1S/C18H23N3OS/c1-13-4-2-3-5-16(13)23-15-8-10-21(11-9-15)12-17-19-18(20-22-17)14-6-7-14/h2-5,14-15H,6-12H2,1H3
  • InChiKey: NQGVYSHFDREDMS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-(2-methylphenyl)sulfanyl-piperidine
  • 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-methylphenyl)thio]piperidine
  • SMR000317343
  • MLS000734178

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
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
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0016 0.0016
Mycobacterium ulcerans hypothetical protein 0.1559 0.4356 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0104 0.0077
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0016 0.0016
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0016 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0016 0.0016
Brugia malayi nuclear receptor NHR-88 0.0012 0.0016 0.0016
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0104 0.01
Schistosoma mansoni hypothetical protein 0.0043 0.0104 0.0104
Trichomonas vaginalis alpha-glucosidase, putative 0.0016 0.0028 0.0024
Brugia malayi ecdysteroid receptor 0.0012 0.0016 0.0016
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0079 0.0079
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0188 0.0188
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0016 0.0016
Trypanosoma brucei prenyl protein specific carboxyl methyltransferase 0.3572 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0104 0.0077
Entamoeba histolytica hypothetical protein 0.0043 0.0104 0.0076
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0016 0.0016
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0016 0.0016
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0016 0.0028 0.0024
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0016 0.0016
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0166 0.0062
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.0534 0.0534
Brugia malayi CXXC zinc finger family protein 0.0035 0.0079 0.0079
Brugia malayi nuclear hormone receptor 0.0012 0.0016 0.0016
Onchocerca volvulus 0.0114 0.0301 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0016 0.0016
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0104 0.01
Entamoeba histolytica hypothetical protein 0.0043 0.0104 0.0076
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.0104 0.01
Loa Loa (eye worm) hypothetical protein 0.0012 0.0016 0.0016
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0104 0.01
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0016 0.0016
Trichomonas vaginalis alpha-glucosidase, putative 0.0016 0.0028 0.0024
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0016 0.0016
Trichomonas vaginalis alpha-glucosidase, putative 0.0016 0.0028 0.0024
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0016 0.0016
Echinococcus granulosus cpg binding protein 0.0037 0.0085 0.0085
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0016 0.0016
Mycobacterium tuberculosis Conserved hypothetical membrane protein 0.1559 0.4356 0.5
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0006 0.0006
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0012 0.0016 0.0016
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0016 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0016 0.0016
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0104 0.0104
Schistosoma mansoni alpha glucosidase 0.0044 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0012 0.0016 0.0016
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.0104 0.01
Schistosoma mansoni alpha-glucosidase 0.0169 0.0457 0.0457
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0016 0.0016
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0104 0.0104
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0016 0.0016
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0016 0.0016
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.3572 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.0534 0.0534
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0016 0.0016
Plasmodium falciparum protein-S-isoprenylcysteine O-methyltransferase, putative 0.3572 1 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0016 0.0016
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0016 0.0028 0.0024
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0016 0.0016
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.3572 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0016 0.0016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0016 0.0016
Schistosoma mansoni hypothetical protein 0.0494 0.1367 0.1367
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0016 0.0016
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0104 0.01
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0016 0.0016
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0534 0.0534
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0016 0.0016
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0104 0.01
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0016 0.0016
Loa Loa (eye worm) protein-S isoprenylcysteine O-methyltransferase 0.3572 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0016 0.0016
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0016 0.0016
Giardia lamblia Isoprenylcysteine carboxyl methyltransferase 0.3572 1 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0012 0.0012
Echinococcus multilocularis cpg binding protein 0.0037 0.0085 0.0085
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0016 0.0016
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.3572 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0534 0.0534
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0006 0.0006
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0016 0.0016
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0104 0.0104
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0006 0.0006
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0104 0.0104
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0016 0.0016
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.0534 0.0534
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0016 0.0016
Plasmodium vivax protein-S-isoprenylcysteine O-methyltransferase, putative 0.3572 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0012 0.0016 0.0016
Onchocerca volvulus 0.0035 0.0079 0.2213
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0016 0.0016
Entamoeba histolytica hypothetical protein 0.0043 0.0104 0.0076
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0104 0.0077
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0012 0.0016 0.0016
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0012 0.0012
Schistosoma mansoni coup transcription factor 0.0012 0.0016 0.0016
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.3572 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0104 0.01
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0104 0.0104
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.1367 0.1367
Loa Loa (eye worm) hypothetical protein 0.0012 0.0016 0.0016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0016 0.0016
Schistosoma mansoni protein-s-isoprenylcysteine o-methyltransferase 0.3572 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0016 0.0016
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0104 0.0104
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0016 0.0028 0.0028
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0016 0.0016
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0016 0.0016
Brugia malayi Glycosyl hydrolases family 31 protein 0.0016 0.0028 0.0028
Leishmania major prenyl protein specific carboxyl methyltransferase, putative 0.3572 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0016 0.0016
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0016 0.0016
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0016 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0016 0.0016
Schistosoma mansoni cpg binding protein 0.0035 0.0079 0.0079
Trypanosoma brucei glucosidase, putative 0.0044 0.0104 0.0077
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.0104 0.0077
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.0016 0.0028 0.0399
Trichomonas vaginalis maltase-glucoamylase, putative 0.0016 0.0028 0.0024
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0016 0.0016
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0104 0.0077
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.3572 1 1
Schistosoma mansoni cpg binding protein 0.0037 0.0085 0.0085
Brugia malayi steroid hormone receptor 0.0012 0.0016 0.0016
Trichomonas vaginalis alpha-glucosidase, putative 0.0016 0.0028 0.0024
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0016 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0016 0.0016
Trichomonas vaginalis alpha-glucosidase, putative 0.0016 0.0028 0.0024
Loa Loa (eye worm) hypothetical protein 0.0012 0.0016 0.0016
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.3572 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0104 0.0104
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0016 0.0016
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0012 0.0012
Schistosoma mansoni alpha-glucosidase 0.0169 0.0457 0.0457
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.3572 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0012 0.0012
Brugia malayi hypothetical protein 0.0043 0.0104 0.0104
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0016 0.0016
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0104 0.01
Echinococcus granulosus dnaJ subfamily B 0.0494 0.1367 0.1367
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0016 0.0016
Schistosoma mansoni cpg binding protein 0.0037 0.0085 0.0085
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0016 0.0016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0016 0.0016
Toxoplasma gondii isoprenylcysteine carboxyl methyltransferase (icmt) family protein 0.3572 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0104 0.0076
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0006 0.0006
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0016 0.0016
Echinococcus granulosus protein S isoprenylcysteine O methyltransferase 0.3572 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0016 0.0016
Echinococcus multilocularis 0.3572 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1585 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 0.1585 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 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) 6.3096 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 11.2202 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) 16.3601 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) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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) 79.4328 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 (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Saccharomyces cerevisiae 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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