Detailed information for compound 1535227

Basic information

Technical information
  • TDR Targets ID: 1535227
  • Name: (3E,6S)-3-[(2-chlorophenyl)methylidene]-6-met hylpiperazine-2,5-dione
  • MW: 250.681 | Formula: C12H11ClN2O2
  • H donors: 2 H acceptors: 2 LogP: 1.85 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N/C(=C/c2ccccc2Cl)/C(=O)N[C@H]1C
  • InChi: 1S/C12H11ClN2O2/c1-7-11(16)15-10(12(17)14-7)6-8-4-2-3-5-9(8)13/h2-7H,1H3,(H,14,17)(H,15,16)/b10-6+/t7-/m0/s1
  • InChiKey: MICTYNWYKSEEBB-FSEMZKDTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3E,6S)-3-[(2-chlorophenyl)methylene]-6-methyl-piperazine-2,5-dione
  • (3E,6S)-3-[(2-chlorophenyl)methylene]-6-methylpiperazine-2,5-dione
  • (3E,6S)-3-(2-chlorobenzylidene)-6-methyl-piperazine-2,5-quinone
  • (3E,6S)-3-[(2-chlorophenyl)methylidene]-6-methyl-piperazine-2,5-dione
  • ZINC04811860
  • STOCK2S-14054
  • (S)-3-[1-(2-Chloro-phenyl)-meth-(E)-ylidene]-6-methyl-piperazine-2,5-dione
  • MLS001029537
  • SMR000424996

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
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
Trypanosoma brucei heat shock protein 90, putative 0.0039 0.1436 1
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.1436 1
Schistosoma mansoni hypothetical protein 0.0169 0.9643 0.9643
Brugia malayi RNA binding protein 0.0063 0.2981 0.2981
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.1968 0.5588
Loa Loa (eye worm) endoplasmin 0.0039 0.1436 0.1436
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Brugia malayi Muscleblind-like protein 0.0149 0.8383 0.8383
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2981 0.2981
Echinococcus multilocularis heat shock protein 0.0039 0.1436 0.1436
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0031 0.094 0.5
Schistosoma mansoni hypothetical protein 0.0072 0.3521 0.3521
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.1436 1
Echinococcus granulosus tar DNA binding protein 0.0063 0.2981 0.3076
Trypanosoma cruzi heat shock protein 90, putative 0.0031 0.094 0.655
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.1436 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.2237 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.9692 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0031 0.094 0.097
Trichomonas vaginalis heat shock protein, putative 0.0031 0.094 0.4203
Plasmodium falciparum heat shock protein 90 0.0039 0.1436 0.7295
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.2981 0.2981
Echinococcus multilocularis endoplasmin 0.0031 0.094 0.094
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.1968 1
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.3521 0.3521
Entamoeba histolytica heat shock protein 90, putative 0.0039 0.1436 0.4077
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2981 0.2981
Schistosoma mansoni endoplasmin 0.0039 0.1436 0.1436
Trichomonas vaginalis heat shock protein, putative 0.0031 0.094 0.4203
Trypanosoma brucei heat shock protein, putative 0.0039 0.1436 1
Plasmodium falciparum endoplasmin, putative 0.0024 0.0495 0.2517
Echinococcus granulosus heat shock protein 90 0.0031 0.094 0.097
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0031 0.094 0.655
Toxoplasma gondii heat shock protein HSP90 0.0039 0.1436 0.6417
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2981 0.2981
Echinococcus granulosus geminin 0.0169 0.9643 0.995
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.2237 0.2308
Echinococcus multilocularis muscleblind protein 0.0149 0.8383 0.8383
Loa Loa (eye worm) acetyltransferase 0.0175 1 1
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2981 0.2981
Trichomonas vaginalis heat shock protein, putative 0.0031 0.094 0.4203
Loa Loa (eye worm) RNA binding protein 0.0063 0.2981 0.2981
Echinococcus multilocularis tar DNA binding protein 0.0063 0.2981 0.2981
Plasmodium vivax endoplasmin, putative 0.0039 0.1436 0.6417
Trypanosoma cruzi Heat shock protein 83, putative 0.0039 0.1436 1
Trichomonas vaginalis heat shock protein, putative 0.0039 0.1436 0.6417
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.2237 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.1436 1
Echinococcus granulosus endoplasmin 0.0031 0.094 0.097
Loa Loa (eye worm) TAR-binding protein 0.0063 0.2981 0.2981
Loa Loa (eye worm) hypothetical protein 0.0149 0.8383 0.8383
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0031 0.094 0.5
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0031 0.094 0.5
Toxoplasma gondii heat shock protein 90, putative 0.0039 0.1436 0.6417
Giardia lamblia Heat shock protein HSP 90-alpha 0.0039 0.1436 0.4821
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.1436 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.8383 0.8383
Echinococcus granulosus heat shock protein 0.0039 0.1436 0.1481
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.1436 1
Entamoeba histolytica hypothetical protein 0.0072 0.3521 1
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Plasmodium vivax heat shock protein 86, putative 0.0039 0.1436 0.6417
Trypanosoma cruzi heat shock protein 90, putative 0.0039 0.1436 1
Brugia malayi heat shock protein 90 0.0039 0.1436 0.1436
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.2237 1
Loa Loa (eye worm) heat shock protein 90 0.0039 0.1436 0.1436
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0016 0 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0039 0.1436 0.4077
Trypanosoma brucei heat shock protein, putative 0.0039 0.1436 1
Schistosoma mansoni hypothetical protein 0.0169 0.9643 0.9643
Trypanosoma cruzi heat shock protein 90, putative 0.0023 0.0439 0.3058
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 1 1
Entamoeba histolytica hypothetical protein 0.0072 0.3521 1
Echinococcus multilocularis heat shock protein 90 0.0039 0.1436 0.1436
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.1436 1
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Echinococcus multilocularis geminin 0.0169 0.9643 0.9643
Schistosoma mansoni heat shock protein 0.0039 0.1436 0.1436
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.2237 1
Brugia malayi Endoplasmin precursor 0.0039 0.1436 0.1436
Echinococcus multilocularis heat shock protein 90 0.0031 0.094 0.094
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.2981 0.2981
Trypanosoma cruzi heat shock protein 85, putative 0.0031 0.094 0.655
Entamoeba histolytica hypothetical protein 0.0072 0.3521 1
Schistosoma mansoni heat shock protein 0.0039 0.1436 0.1436
Treponema pallidum heat shock protein 90 0.0031 0.094 0.5
Schistosoma mansoni endoplasmin 0.0039 0.1436 0.1436
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.3521 0.3633
Brugia malayi TAR-binding protein 0.0063 0.2981 0.2981
Trypanosoma brucei heat shock protein, putative 0.0039 0.1436 1
Trypanosoma brucei Heat shock protein 83, putative 0.0039 0.1436 1
Trichomonas vaginalis heat shock protein, putative 0.0024 0.0495 0.2214
Trichomonas vaginalis endoplasmin, putative 0.0024 0.0495 0.2214
Mycobacterium ulcerans heat shock protein 90 0.0031 0.094 0.5
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.1968 1
Echinococcus granulosus heat shock protein 90 0.0039 0.1436 0.1481
Echinococcus granulosus muscleblind protein 0.0149 0.8383 0.865
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.2237 1
Trypanosoma brucei heat shock protein 90, putative 0.0039 0.1436 1
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Brugia malayi hypothetical protein 0.0072 0.3521 0.3521
Trypanosoma brucei heat shock protein, putative 0.0039 0.1436 1
Leishmania major heat shock protein 83-1 0.0039 0.1436 1
Entamoeba histolytica hypothetical protein 0.0072 0.3521 1
Echinococcus multilocularis muscleblind protein 1 0.0149 0.8383 0.8383
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.3521 0.3521
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2981 0.2981

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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