Detailed information for compound 1516198

Basic information

Technical information
  • TDR Targets ID: 1516198
  • Name: N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl) piperazine-1-carbothioamide
  • MW: 375.528 | Formula: C20H29N3O2S
  • H donors: 1 H acceptors: 1 LogP: 3.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1ccc(cc1)NC(=S)N1CCN(CC1)C(=O)C1CCCO1)C
  • InChi: 1S/C20H29N3O2S/c1-3-15(2)16-6-8-17(9-7-16)21-20(26)23-12-10-22(11-13-23)19(24)18-5-4-14-25-18/h6-9,15,18H,3-5,10-14H2,1-2H3,(H,21,26)
  • InChiKey: OUARCRNVJDOOKY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-sec-butylphenyl)-4-(tetrahydrofuran-2-carbonyl)piperazine-1-carbothioamide
  • 4-[oxo-(2-tetrahydrofuranyl)methyl]-N-(4-sec-butylphenyl)-1-piperazinecarbothioamide
  • N-(4-butan-2-ylphenyl)-4-(oxolan-2-ylcarbonyl)piperazine-1-carbothioamide
  • IVK/1640287

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
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
Chlamydia trachomatis recombinase RecA 0.0107 0.0504 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0682 0.3818 1
Giardia lamblia Flap structure-specific endonuclease 0.0026 0.0038 1
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0026 0.0038 0.4844
Schistosoma mansoni hypothetical protein 0.0043 0.014 0.0368
Loa Loa (eye worm) flap endonuclease-1 0.0026 0.0038 0.0518
Echinococcus multilocularis muscleblind protein 1 0.0148 0.074 0.1939
Echinococcus granulosus muscleblind protein 0.0148 0.074 0.1939
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0066 0.8268
Echinococcus granulosus microtubule associated protein 2 0.0682 0.3818 1
Brugia malayi hypothetical protein 0.003 0.0066 0.0885
Brugia malayi TAR-binding protein 0.0076 0.0331 0.4468
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0026 0.0038 0.5859
Leishmania major hypothetical protein, conserved 0.003 0.0066 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0331 0.4468
Brugia malayi RNA binding protein 0.0076 0.0331 0.4468
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0066 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0331 0.4468
Brugia malayi Muscleblind-like protein 0.0148 0.074 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0331 0.0867
Loa Loa (eye worm) hypothetical protein 0.0148 0.074 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0331 0.0867
Schistosoma mansoni flap endonuclease-1 0.0023 0.0024 0.0063
Brugia malayi hypothetical protein 0.0043 0.014 0.1897
Entamoeba histolytica hypothetical protein 0.0043 0.014 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0066 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.074 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0066 1
Wolbachia endosymbiont of Brugia malayi recombinase A 0.0107 0.0504 0.5
Brugia malayi hypothetical protein 0.002 0.0003 0.0045
Entamoeba histolytica Flap nuclease, putative 0.0026 0.0038 0.2733
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0026 0.0038 0.4844
Entamoeba histolytica hypothetical protein 0.0043 0.014 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0066 0.8268
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.014 0.0368
Trypanosoma cruzi DNA repair protein, putative 0.0033 0.0079 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0331 0.0867
Mycobacterium leprae Conserved hypothetical protein 0.0625 0.3493 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.014 0.0368
Loa Loa (eye worm) hypothetical protein 0.003 0.0066 0.0885
Entamoeba histolytica hypothetical protein 0.0043 0.014 1
Mycobacterium ulcerans recombinase A 0.0107 0.0504 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.0331 0.4468
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0331 0.0867
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0331 0.0867
Brugia malayi Flap endonuclease-1 0.0026 0.0038 0.0518
Trypanosoma brucei recA bacterial DNA recombination protein, putative 0.0033 0.0079 1
Echinococcus granulosus flap endonuclease 1 0.0026 0.0038 0.0101
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.1648 0.9386 0.9386
Entamoeba histolytica hypothetical protein 0.0043 0.014 1
Trichomonas vaginalis flap endonuclease-1, putative 0.0026 0.0038 1
Schistosoma mansoni microtubule-associated protein tau 0.0682 0.3818 1
Echinococcus multilocularis muscleblind protein 0.0148 0.074 0.1939
Echinococcus multilocularis flap endonuclease 1 0.0026 0.0038 0.0101
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0331 0.0867
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0066 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.0331 0.0867
Trypanosoma cruzi DNA repair protein, putative 0.0033 0.0079 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0066 0.8268
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.014 0.0368
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0331 0.4468
Treponema pallidum recombinase A 0.0107 0.0504 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0891 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 14.581 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 for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) 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.

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