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

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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