Detailed information for compound 1320872

Basic information

Technical information
  • TDR Targets ID: 1320872
  • Name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-phen ylsulfanylethanone
  • MW: 330.401 | Formula: C17H18N2O3S
  • H donors: 0 H acceptors: 2 LogP: 2.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)CSc1ccccc1
  • InChi: 1S/C17H18N2O3S/c20-16(13-23-14-5-2-1-3-6-14)18-8-10-19(11-9-18)17(21)15-7-4-12-22-15/h1-7,12H,8-11,13H2
  • InChiKey: SXLXDQIYNZKFOQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-phenylsulfanyl-ethanone
  • 1-[4-(2-furyl-oxomethyl)-1-piperazinyl]-2-(phenylthio)ethanone
  • 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(phenylthio)ethanone
  • 1-(4-furan-2-ylcarbonylpiperazin-1-yl)-2-phenylsulfanyl-ethanone
  • ZINC00367264
  • 1-(2-furoyl)-4-[(phenylthio)acetyl]piperazine
  • MLS000664103
  • SMR000295191
  • STK176224

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1167 0.963 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0832 0.6729 0.67
Schistosoma mansoni hypothetical protein 0.0263 0.1805 0.3935
Echinococcus granulosus GPCR family 2 0.0263 0.1805 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.1167 0.963 0.9627
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0263 0.1805 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0082 0.024 0.0878
Trypanosoma cruzi hypothetical protein, conserved 0.036 0.2641 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0116 0.0529 0.2562
Brugia malayi N-terminal motif family protein 0.0362 0.266 0.2594
Toxoplasma gondii LsmAD domain-containing protein 0.021 0.1345 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0159 0.0901 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0159 0.0901 0.6702
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0116 0.0529 0.3932
Brugia malayi Isocitrate dehydrogenase 0.0116 0.0529 0.0444
Plasmodium falciparum ataxin-2 like protein, putative 0.021 0.1345 1
Trypanosoma cruzi hypothetical protein, conserved 0.036 0.2641 1
Brugia malayi latrophilin 2 splice variant baaae 0.0569 0.445 0.44
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0116 0.0529 0.3932
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0263 0.1805 0.1732
Loa Loa (eye worm) MH1 domain-containing protein 0.0082 0.024 0.0152
Entamoeba histolytica protein tyrosine phosphatase, putative 0.1167 0.963 0.5
Loa Loa (eye worm) hypothetical protein 0.0832 0.6729 0.67
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0263 0.1805 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0159 0.0901 0.5
Loa Loa (eye worm) Smad1 0.0082 0.024 0.0152
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0159 0.0901 0.4733
Echinococcus multilocularis mothers against decapentaplegic 5 0.0082 0.024 0.0878
Schistosoma mansoni hypothetical protein 0.0205 0.1297 0.277
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0159 0.0901 0.6702
Schistosoma mansoni peptidase Clp (S14 family) 0.0159 0.0901 0.1863
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0116 0.0529 0.0166
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1167 0.963 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1167 0.963 1
Loa Loa (eye worm) hypothetical protein 0.0569 0.445 0.44
Loa Loa (eye worm) hypothetical protein 0.0362 0.266 0.2594
Echinococcus multilocularis geminin 0.0205 0.1297 0.704
Echinococcus multilocularis smad 0.0082 0.024 0.0878
Schistosoma mansoni hypothetical protein 0.0569 0.445 1
Toxoplasma gondii isocitrate dehydrogenase 0.0116 0.0529 0.3932
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.1167 0.963 0.9627
Leishmania major hypothetical protein, conserved 0.036 0.2641 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.1167 0.963 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.1167 0.963 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0159 0.0901 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.121 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1167 0.963 1
Echinococcus granulosus peptidase Clp S14 family 0.0104 0.0428 0.1972
Trypanosoma cruzi PAB1-binding protein , putative 0.021 0.1345 0.3865
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0116 0.0529 0.2562
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0116 0.0529 0.2562
Loa Loa (eye worm) hypothetical protein 0.021 0.1345 0.1267
Echinococcus granulosus geminin 0.0205 0.1297 0.704
Trypanosoma brucei PAB1-binding protein , putative 0.021 0.1345 0.3865
Brugia malayi MH2 domain containing protein 0.0082 0.024 0.0152
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0159 0.0901 0.6702
Schistosoma mansoni hypothetical protein 0.0094 0.0342 0.058
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0082 0.024 0.0345
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0082 0.024 0.0878
Entamoeba histolytica protein tyrosine phosphatase, putative 0.1167 0.963 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0832 0.6729 0.67
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0094 0.0342 0.1473
Schistosoma mansoni hypothetical protein 0.0263 0.1805 0.3935
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0116 0.0529 0.2562
Echinococcus granulosus smad 0.0082 0.024 0.0878
Schistosoma mansoni hypothetical protein 0.0263 0.1805 0.3935
Schistosoma mansoni hypothetical protein 0.0263 0.1805 0.3935
Schistosoma mansoni smad1 5 8 and 0.0082 0.024 0.0345
Loa Loa (eye worm) isocitrate dehydrogenase 0.0116 0.0529 0.0444
Brugia malayi MH1 domain containing protein 0.0082 0.024 0.0152
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0808 0.6515 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0082 0.024 0.0878
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0159 0.0901 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0116 0.0529 0.3932
Schistosoma mansoni smad1 5 8 and 0.0082 0.024 0.0345
Trypanosoma cruzi PAB1-binding protein , putative 0.021 0.1345 0.3865
Brugia malayi Latrophilin receptor protein 2 0.0263 0.1805 0.1732
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0116 0.0529 0.2562
Schistosoma mansoni smad1 5 8 and 0.0082 0.024 0.0345
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0263 0.1805 1
Schistosoma mansoni smad 0.0082 0.024 0.0345
Loa Loa (eye worm) transcription factor SMAD2 0.121 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0116 0.0529 0.2562
Brugia malayi Smad1 0.0082 0.024 0.0152
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0832 0.6729 0.67
Leishmania major hypothetical protein, conserved 0.021 0.1345 0.3865
Echinococcus multilocularis GPCR, family 2 0.0263 0.1805 1
Schistosoma mansoni hypothetical protein 0.0205 0.1297 0.277
Brugia malayi MH1 domain containing protein 0.0082 0.024 0.0152
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0116 0.0529 0.1008
Brugia malayi isocitrate dehydrogenase 0.0116 0.0529 0.0444
Plasmodium falciparum ataxin-2 like protein, putative 0.021 0.1345 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0159 0.0901 0.6702
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0159 0.0901 0.4733
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0104 0.0428 0.4744
Brugia malayi MH2 domain containing protein 0.0082 0.024 0.0152
Schistosoma mansoni Smad4 0.0082 0.024 0.0345
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0263 0.1805 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.036 0.2641 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0159 0.0901 1
Echinococcus multilocularis Smad4 0.0082 0.024 0.0878
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1167 0.963 1
Onchocerca volvulus 0.1167 0.963 1
Plasmodium vivax ataxin-2 like protein, putative 0.021 0.1345 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0263 0.1805 0.1732
Echinococcus multilocularis peptidase Clp (S14 family) 0.0104 0.0428 0.1972
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0094 0.0342 0.1473
Echinococcus granulosus Smad4 0.0082 0.024 0.0878
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1167 0.963 1
Loa Loa (eye worm) hypothetical protein 0.0263 0.1805 0.1732
Loa Loa (eye worm) MH2 domain-containing protein 0.0082 0.024 0.0152
Brugia malayi hypothetical protein 0.021 0.1345 0.1267
Brugia malayi Probable ClpP-like protease 0.0159 0.0901 0.082
Loa Loa (eye worm) hypothetical protein 0.0159 0.0901 0.082
Brugia malayi hypothetical protein 0.0136 0.07 0.0617

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2668 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 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) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 100 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

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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