Detailed information for compound 1355254

Basic information

Technical information
  • TDR Targets ID: 1355254
  • Name: N-(4-methylphenyl)-4-(oxolane-2-carbonyl)pipe razine-1-carbothioamide
  • MW: 333.448 | Formula: C17H23N3O2S
  • H donors: 1 H acceptors: 1 LogP: 1.75 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)NC(=S)N1CCN(CC1)C(=O)C1CCCO1
  • InChi: 1S/C17H23N3O2S/c1-13-4-6-14(7-5-13)18-17(23)20-10-8-19(9-11-20)16(21)15-3-2-12-22-15/h4-7,15H,2-3,8-12H2,1H3,(H,18,23)
  • InChiKey: RCJZNPRNHYIOLE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-methylphenyl)-4-(tetrahydrofuran-2-carbonyl)piperazine-1-carbothioamide
  • N-(4-methylphenyl)-4-[oxo-(2-tetrahydrofuranyl)methyl]-1-piperazinecarbothioamide
  • N-(4-methylphenyl)-4-(oxolan-2-ylcarbonyl)piperazine-1-carbothioamide
  • SMR000270089
  • STK144337
  • MLS000663916
  • N-(4-methylphenyl)-4-(tetrahydro-2-furanylcarbonyl)-1-piperazinecarbothioamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) FAD binding domain-containing protein 0.0178 0.1544 0.985
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0178 0.1544 1
Plasmodium vivax kinesin-5 0.0121 0.0896 0.4769
Schistosoma mansoni cytochrome P450 reductase 0.0178 0.1544 0.1787
Leishmania major p450 reductase, putative 0.0178 0.1544 1
Treponema pallidum flavodoxin 0.0068 0.0305 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0178 0.1544 1
Schistosoma mansoni hypothetical protein 0.0808 0.8641 1
Brugia malayi Muscleblind-like protein 0.018 0.1568 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0214 0.1368
Echinococcus multilocularis muscleblind protein 0.018 0.1568 0.0858
Loa Loa (eye worm) hypothetical protein 0.018 0.1568 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0214 0.1368
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0178 0.1544 1
Leishmania major cytochrome P450 reductase, putative 0.0158 0.1316 0.8159
Echinococcus granulosus muscleblind protein 0.018 0.1568 0.0858
Brugia malayi Kinesin motor domain containing protein 0.0121 0.0896 0.5714
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0178 0.1544 0.0833
Schistosoma mansoni kinesin eg-5 0.0121 0.0896 0.1037
Loa Loa (eye worm) FAD binding domain-containing protein 0.011 0.0776 0.4952
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0178 0.1544 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0178 0.1544 0.5
Plasmodium falciparum kinesin-5 0.0121 0.0896 0.4769
Echinococcus multilocularis kinesin family 1 0.0929 1 1
Brugia malayi flavodoxin family protein 0.0178 0.1544 0.985
Chlamydia trachomatis sulfite reductase 0.011 0.0776 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0178 0.1544 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0178 0.1544 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0178 0.1544 0.0833
Loa Loa (eye worm) kinesin-like protein KLP2 0.0121 0.0896 0.5714
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.011 0.0776 0.0899
Brugia malayi FAD binding domain containing protein 0.011 0.0776 0.4952
Giardia lamblia Nitric oxide synthase, inducible 0.0158 0.1316 1
Loa Loa (eye worm) hypothetical protein 0.018 0.1568 1
Plasmodium falciparum nitric oxide synthase, putative 0.0178 0.1544 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0214 0.1368
Entamoeba histolytica kinesin, putative 0.0121 0.0896 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0178 0.1544 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0178 0.1544 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0178 0.1544 1
Schistosoma mansoni diflavin oxidoreductase 0.0088 0.0533 0.0617
Brugia malayi FAD binding domain containing protein 0.0178 0.1544 0.985
Toxoplasma gondii kinesin motor domain-containing protein 0.0121 0.0896 1
Plasmodium vivax flavodoxin domain containing protein 0.0158 0.1316 0.8159
Schistosoma mansoni NADPH flavin oxidoreductase 0.009 0.0548 0.0634
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0214 0.1368
Giardia lamblia Hypothetical protein 0.0158 0.1316 1
Trichomonas vaginalis sulfite reductase, putative 0.0178 0.1544 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0178 0.1544 0.0833
Loa Loa (eye worm) hypothetical protein 0.0178 0.1544 0.985
Loa Loa (eye worm) flavodoxin family protein 0.0068 0.0305 0.1943
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0178 0.1544 0.0833
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0158 0.1316 0.8159
Brugia malayi flavodoxin family protein 0.0068 0.0305 0.1943
Echinococcus multilocularis muscleblind protein 1 0.018 0.1568 0.0858
Trypanosoma cruzi p450 reductase, putative 0.0178 0.1544 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (binding) 4.4668 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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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