Detailed information for compound 1335987

Basic information

Technical information
  • TDR Targets ID: 1335987
  • Name: 1-(4-methoxyphenyl)sulfonyl-4-pentan-3-ylpipe razine; oxalic acid
  • MW: 416.489 | Formula: C18H28N2O7S
  • H donors: 2 H acceptors: 6 LogP: 0.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.CCC(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)OC)CC
  • InChi: 1S/C16H26N2O3S.C2H2O4/c1-4-14(5-2)17-10-12-18(13-11-17)22(19,20)16-8-6-15(21-3)7-9-16;3-1(4)2(5)6/h6-9,14H,4-5,10-13H2,1-3H3;(H,3,4)(H,5,6)
  • InChiKey: IOKKJDWEFXNPEM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(1-ethylpropyl)-4-(4-methoxyphenyl)sulfonyl-piperazine; oxalic acid
  • 1-(1-ethylpropyl)-4-(4-methoxyphenyl)sulfonylpiperazine; oxalic acid
  • ethanedioic acid; 1-(4-methoxyphenyl)sulfonyl-4-pentan-3-yl-piperazine
  • 1-(1-Ethyl-propyl)-4-(4-methoxy-benzenesulfonyl)-piperazine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Plasmodium yoelii hypothetical protein 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
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
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
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni jumonji domain containing protein 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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 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
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein 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
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) hypothetical protein 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 set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0286 0.283 1
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0923 1 1
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.3583 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3583 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0005 0.0005
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3583 1
Schistosoma mansoni serine/threonine protein kinase 0.0923 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3583 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3583 0.5
Plasmodium falciparum phd finger protein, putative 0.0035 0.0005 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0015 0.0015
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0907 0.0902
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0015 0.0009
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0427 0.0422
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0015 0.0009
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3583 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3583 1
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0923 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0907 0.0907
Loa Loa (eye worm) hypothetical protein 0.006 0.0289 0.0283
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0089 0.0083
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0089 0.0083
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0015 0.0009
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.155 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2439 0.2434
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0089 0.0083
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.155 0.5
Brugia malayi jmjC domain containing protein 0.0043 0.0089 0.0083
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0089 0.0089
Brugia malayi Pre-SET motif family protein 0.0036 0.0015 0.0009
Onchocerca volvulus 0.0036 0.0015 0.0034
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3583 1
Echinococcus granulosus peregrin 0.0035 0.0005 0.0005
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3583 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.064 0.0635
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0161 0.0161
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0089 0.0083
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0161 0.0155
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0015 0.0009
Plasmodium vivax SET domain protein, putative 0.0036 0.0015 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3583 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0015 0.0009
Brugia malayi Pre-SET motif family protein 0.0251 0.2439 0.2434
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3583 1
Brugia malayi jmjC domain containing protein 0.0115 0.0907 0.0902
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0015 0.0009
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.155 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0015 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0015 0.0009
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0923 1 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.3583 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5221 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 1.5849 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) 2.9362 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 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) 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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