Detailed information for compound 1519529

Basic information

Technical information
  • TDR Targets ID: 1519529
  • Name: oxalic acid; 1-(phenylmethoxy)-3-[4-[3-(trifl uoromethyl)phenyl]sulfonylpiperazin-1-yl]prop an-2-ol
  • MW: 548.529 | Formula: C23H27F3N2O8S
  • H donors: 3 H acceptors: 7 LogP: -0.04 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(=O)O.OC(CN1CCN(CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F)COCc1ccccc1
  • InChi: 1S/C21H25F3N2O4S.C2H2O4/c22-21(23,24)18-7-4-8-20(13-18)31(28,29)26-11-9-25(10-12-26)14-19(27)16-30-15-17-5-2-1-3-6-17;3-1(4)2(5)6/h1-8,13,19,27H,9-12,14-16H2;(H,3,4)(H,5,6)
  • InChiKey: BFFWJOGHJKIJQC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • oxalic acid; 1-(phenylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1-piperazinyl]propan-2-ol
  • 1-(benzyloxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol; oxalic acid
  • ethanedioic acid; 1-(phenylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
  • T5361933

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.016 0.016
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1116 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0062 0.0602 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0062 0.0602 0.0602
Brugia malayi jmjC domain containing protein 0.0043 0.016 0.0871
Echinococcus granulosus chromobox protein 1 0.0084 0.1116 0.1302
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0062 0.0602 0.5
Brugia malayi hypothetical protein 0.0062 0.0602 0.3282
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.047 1 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0347 0.0969
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0853 0.7574
Echinococcus granulosus lysine specific histone demethylase 1A 0.0062 0.0602 0.0702
Trypanosoma cruzi UDP-galactopyranose mutase 0.0062 0.0602 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0602 0.5267
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.016 0.0186
Loa Loa (eye worm) hypothetical protein 0.006 0.0565 0.4925
Brugia malayi amine oxidase, flavin-containing family protein 0.0062 0.0602 0.3282
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0408 0.8576 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.016 0.1196
Echinococcus multilocularis chromobox protein 1 0.0084 0.1116 0.1116
Brugia malayi SWIRM domain containing protein 0.0062 0.0602 0.3282
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0347 0.0969
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.016 0.016
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0264 0.4102
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.016 0.016
Loa Loa (eye worm) hypothetical protein 0.0062 0.0602 0.5267
Loa Loa (eye worm) hypothetical protein 0.0062 0.0602 0.5267
Echinococcus granulosus chromobox protein 1 0.0084 0.1116 0.1302
Schistosoma mansoni chromobox protein 0.0084 0.1116 0.1116
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0307 0.0307
Onchocerca volvulus 0.0062 0.0602 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0062 0.0602 0.0602
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0062 0.0602 0.5
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0347 0.5544
Echinococcus granulosus protoporphyrinogen oxidase 0.0408 0.8576 1
Plasmodium vivax hypothetical protein, conserved 0.0062 0.0602 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0062 0.0602 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0264 0.216
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0062 0.0602 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0602 0.5267
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0307 0.0358
Loa Loa (eye worm) hypothetical protein 0.0041 0.0126 0.0886
Toxoplasma gondii histone lysine-specific demethylase 0.0062 0.0602 0.5
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0062 0.0602 0.0702
Schistosoma mansoni amine oxidase 0.0062 0.0602 0.0602
Echinococcus multilocularis protoporphyrinogen oxidase 0.047 1 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.047 1 1
Brugia malayi chromobox protein homolog 3 0.0047 0.0264 0.1442
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.047 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0565 0.4925
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.1834 0.2139
Schistosoma mansoni hypothetical protein 0.0041 0.0126 0.0126
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.1834 0.1834
Schistosoma mansoni chromobox protein 0.0084 0.1116 0.1116
Trypanosoma cruzi UDP-galactopyranose mutase 0.0062 0.0602 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0602 0.5267
Echinococcus multilocularis chromobox protein 1 0.0084 0.1116 0.1116
Brugia malayi jmjC domain containing protein 0.0115 0.1834 1
Plasmodium vivax hypothetical protein, conserved 0.0062 0.0602 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0565 0.3079
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.1116 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0565 0.3079
Echinococcus multilocularis 0.0062 0.0602 0.0602
Leishmania major UDP-galactopyranose mutase 0.0062 0.0602 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0126 0.0687
Loa Loa (eye worm) hypothetical protein 0.006 0.0568 0.4959
Schistosoma mansoni amine oxidase 0.0062 0.0602 0.0602
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1116 1
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0062 0.0602 0.5
Schistosoma mansoni jumonji domain containing protein 0.0092 0.1288 0.1288
Loa Loa (eye worm) hypothetical protein 0.0062 0.0602 0.5267
Brugia malayi Heterochromatin protein 1 0.0084 0.1116 0.6085

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 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
Potency (functional) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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 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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