Detailed information for compound 1701387

Basic information

Technical information
  • TDR Targets ID: 1701387
  • Name: (5E)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropy l]-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl )methylidene]-1,3-thiazolidin-4-one
  • MW: 465.586 | Formula: C21H27N3O5S2
  • H donors: 0 H acceptors: 2 LogP: 2.13 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C\2/SC(=S)N(C2=O)CCC(=O)N2CCN(CC2)C)cc(c1OC)OC
  • InChi: 1S/C21H27N3O5S2/c1-22-7-9-23(10-8-22)18(25)5-6-24-20(26)17(31-21(24)30)13-14-11-15(27-2)19(29-4)16(12-14)28-3/h11-13H,5-10H2,1-4H3/b17-13+
  • InChiKey: FBIGYENJSZQADL-GHRIWEEISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (5E)-3-[3-(4-methylpiperazin-1-yl)-3-oxo-propyl]-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
  • (5E)-3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]-4-thiazolidinone
  • (5E)-3-[3-keto-3-(4-methylpiperazin-1-yl)propyl]-2-thioxo-5-(3,4,5-trimethoxybenzylidene)thiazolidin-4-one
  • (5E)-3-[3-(4-methylpiperazin-1-yl)-3-oxo-propyl]-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis netrin receptor unc 5 0.0015 0.0233 0.0133
Echinococcus granulosus death domain containing protein 0.0015 0.0233 0.0133
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.0263 0.0587
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0223 0.4481 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.094 0.0931
Echinococcus granulosus eukaryotic initiation factor 4A 0.0223 0.4481 0.4425
Plasmodium falciparum eukaryotic initiation factor 4A 0.0223 0.4481 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0223 0.4481 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0145 0.0044
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0547 0.0672
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.094 0.1838
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0204 0.0104
Trichomonas vaginalis hypothetical protein 0.0004 0.0012 0.0026
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0263 0.0279
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0223 0.4481 0.4425
Loa Loa (eye worm) hypothetical protein 0.0054 0.1031 0.2043
Echinococcus granulosus nuclear factor of activated T cells 5 0.0231 0.4642 0.4587
Echinococcus multilocularis geminin 0.0177 0.3543 0.3477
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0223 0.4481 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0275 0.0301
Echinococcus multilocularis muscleblind protein 0.018 0.3605 0.3539
Loa Loa (eye worm) hypothetical protein 0.0017 0.0275 0.0301
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0004 0.0000000020296 0.0000000045291
Entamoeba histolytica hypothetical protein 0.0043 0.0812 0.1795
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0275 0.0308
Schistosoma mansoni hypothetical protein 0.0037 0.0681 0.0672
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0263 0.0163
Echinococcus granulosus geminin 0.0177 0.3543 0.3477
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.094 0.1833
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0223 0.4481 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0223 0.4481 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0223 0.4481 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0275 0.0176
Schistosoma mansoni ankyrin 23/unc44 0.0015 0.0233 0.0224
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0204 0.0104
Echinococcus granulosus netrin receptor unc 5 0.0015 0.0233 0.0133
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0086 0.0192
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0231 0.4642 0.4587
Entamoeba histolytica hypothetical protein 0.0043 0.0812 0.1795
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0223 0.4481 1
Schistosoma mansoni hypothetical protein 0.0494 1 1
Echinococcus granulosus muscleblind protein 0.018 0.3605 0.3539
Schistosoma mansoni hypothetical protein 0.0015 0.0233 0.0224
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0263 0.0163
Brugia malayi Immunoglobulin I-set domain containing protein 0.0015 0.0233 0.0209
Schistosoma mansoni netrin receptor unc5 0.0015 0.0233 0.0224
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0004 0.0012 0.0026
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0681 0.1243
Brugia malayi hypothetical protein 0.003 0.0547 0.0933
Loa Loa (eye worm) hypothetical protein 0.003 0.0547 0.0927
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0263 0.0163
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1031 0.2048
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0547 0.1202
Echinococcus multilocularis muscleblind protein 1 0.018 0.3605 0.3539
Brugia malayi Death domain containing protein 0.0015 0.0233 0.0209
Brugia malayi Uncoordinated protein 44 0.0015 0.0233 0.0209
Leishmania major eukaryotic initiation factor 4a, putative 0.0223 0.4481 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0223 0.4481 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1031 0.2048
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0086 0.0192
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1426 0.1418
Echinococcus granulosus cpg binding protein 0.0037 0.0673 0.0578
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0027 0.0018
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Schistosoma mansoni hypothetical protein 0.0043 0.0812 0.0803
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.094 0.0847
Plasmodium vivax RNA helicase-1, putative 0.0223 0.4481 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0086 0.0192
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.094 0.0847
Schistosoma mansoni cpg binding protein 0.0037 0.0673 0.0665
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0223 0.4481 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0673 0.0578
Entamoeba histolytica hypothetical protein 0.0043 0.0812 0.1795
Loa Loa (eye worm) hypothetical protein 0.0037 0.0681 0.1237
Entamoeba histolytica hypothetical protein 0.0043 0.0812 0.1795
Schistosoma mansoni cpg binding protein 0.0037 0.0673 0.0665
Echinococcus multilocularis Ankyrin 0.0015 0.0235 0.0135
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0086 0.0192
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0086 0.0192
Loa Loa (eye worm) hypothetical protein 0.0223 0.4481 1
Schistosoma mansoni hypothetical protein 0.0014 0.0204 0.0195
Loa Loa (eye worm) hypothetical protein 0.0015 0.0233 0.0203
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0633 0.1126
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0812 0.0718
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.094 0.0931
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0086 0.0192
Schistosoma mansoni hypothetical protein 0.0017 0.0275 0.0266
Brugia malayi Muscleblind-like protein 0.018 0.3605 0.7981
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0086 0.0192
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0547 0.122
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.094 0.0931
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0086 0.0192
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0263 0.0587
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0223 0.4481 0.4476
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0223 0.4481 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.0263 0.0587
Brugia malayi isocitrate dehydrogenase 0.0017 0.0263 0.0279
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0086 0.0192
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.0263 0.0568
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0547 0.0672
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0086 0.0192
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1266 0.2377
Schistosoma mansoni cpg binding protein 0.0035 0.0633 0.0624
Leishmania major hypothetical protein, conserved 0.003 0.0547 0.0672
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0086 0.0192
Schistosoma mansoni hypothetical protein 0.0017 0.0275 0.0266
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0101 0.0092
Brugia malayi Protein kinase domain containing protein 0.0015 0.0233 0.0209
Onchocerca volvulus 0.0035 0.0633 0.0943
Schistosoma mansoni hypothetical protein 0.0177 0.3543 0.3537
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.0012 0.0026
Echinococcus multilocularis GPCR, family 2 0.0017 0.0275 0.0176
Loa Loa (eye worm) hypothetical protein 0.018 0.3605 0.7979
Schistosoma mansoni hypothetical protein 0.0017 0.0275 0.0266
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.094 0.0847
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0275 0.0176
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0145 0.0044
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0223 0.4481 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0633 0.1132
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0812 0.0718
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0086 0.0192
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0812 0.0803
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0263 0.0273
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0223 0.4481 0.4476
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0275 0.0176
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0547 0.1202
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0263 0.0587
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0015 0.0233 0.0133
Treponema pallidum ATP-dependent RNA helicase 0.0223 0.4481 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0263 0.0163
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0223 0.4481 0.4425
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0263 0.0163
Loa Loa (eye worm) hypothetical protein 0.018 0.3605 0.7979
Brugia malayi hypothetical protein 0.0043 0.0812 0.1544
Trichomonas vaginalis helicase, putative 0.0008 0.0086 0.0192
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0547 0.122
Echinococcus granulosus GPCR family 2 0.0017 0.0275 0.0176
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0086 0.0192
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0547 0.122
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0086 0.0192
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0223 0.4481 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.094 0.0847
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0275 0.0308
Echinococcus granulosus Ankyrin 0.0015 0.0235 0.0135
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0263 0.0254
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0086 0.0192
Schistosoma mansoni hypothetical protein 0.0177 0.3543 0.3537
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0086 0.0192
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0086 0.0192
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0015 0.0233 0.0133
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0223 0.4481 0.4425
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0015 0.0233 0.0203
Schistosoma mansoni hypothetical protein 0.0017 0.0275 0.0266
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0015 0.0235 0.0226
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1031 0.2043
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0263 0.0163
Brugia malayi eukaryotic initiation factor 4A 0.0223 0.4481 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0235 0.0209
Brugia malayi hypothetical protein 0.002 0.0327 0.0426
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0275 0.0176

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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