Detailed information for compound 1426346

Basic information

Technical information
  • TDR Targets ID: 1426346
  • Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1- yl]-2-(3-methylphenoxy)ethanone; oxalic acid
  • MW: 458.461 | Formula: C23H26N2O8
  • H donors: 2 H acceptors: 5 LogP: 0.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.Cc1cccc(c1)OCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C21H24N2O4.C2H2O4/c1-16-3-2-4-18(11-16)25-14-21(24)23-9-7-22(8-10-23)13-17-5-6-19-20(12-17)27-15-26-19;3-1(4)2(5)6/h2-6,11-12H,7-10,13-15H2,1H3;(H,3,4)(H,5,6)
  • InChiKey: FZJHLANYBYZWOV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(3-methylphenoxy)ethanone; oxalic acid
  • 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone; ethanedioic acid
  • MLS000688821
  • SMR000285781

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 glucagon-like peptide 1 receptor 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
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) hypothetical 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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis chromobox protein, putative 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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
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
Theileria parva hypothetical protein 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 mansoni chromobox protein 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
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein 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
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus jumonji 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
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) 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 chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical 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
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 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
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus 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
Echinococcus multilocularis jumonji 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
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
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi SCP-2 sterol transfer family protein 0.0062 0.0156 0.0156
Brugia malayi sterol carrier protein 0.0062 0.0156 0.0156
Echinococcus multilocularis chromobox protein 1 0.0084 0.0293 0.0293
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0471 0.2655 1
Echinococcus multilocularis chromobox protein 1 0.0084 0.0293 0.0293
Leishmania major phosphopantetheinyl transferase-like protein 0.0471 0.2655 0.5
Onchocerca volvulus 0.0286 0.1524 0.1519
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1932 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0186 0.0916 0.0916
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0471 0.2655 1
Mycobacterium ulcerans dehydratase 0.0157 0.0739 0.2334
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY 0.0157 0.0739 0.233
Mycobacterium leprae conserved hypothetical protein 0.0471 0.2655 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.009 0.0084
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1932 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0114 0.0473 0.0473
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0147 0.0147
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1524 0.7812
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.1932 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.005 0.0084 0.0084
Onchocerca volvulus 0.1676 1 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0293 0.1209
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0068 0.0193 0.0193
Loa Loa (eye worm) hypothetical protein 0.0041 0.0031 0.0031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.008 0.0265 0.0432
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1932 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1932 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.1676 1 1
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0471 0.2655 1
Brugia malayi chromobox protein homolog 3 0.0047 0.0068 0.0068
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0079 0.0079
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0293 0.0293
Echinococcus granulosus L aminoadipate semialdehyde 0.1676 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0147 0.0147
Loa Loa (eye worm) hypothetical protein 0.006 0.0147 0.0147
Echinococcus granulosus chromobox protein 1 0.0084 0.0293 0.0293
Onchocerca volvulus 0.005 0.0084 0.0078
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0471 0.2655 0.5
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0471 0.2655 1
Mycobacterium ulcerans hypothetical protein 0.0157 0.0739 0.2334
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.0831 0.27
Trichomonas vaginalis chromobox protein, putative 0.0051 0.009 0.0117
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1932 1
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0079 0.0079
Brugia malayi Heterochromatin protein 1 0.0084 0.0293 0.0293
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. 0.0157 0.0739 0.233
Schistosoma mansoni jumonji domain containing protein 0.0163 0.0772 0.0772
Trichomonas vaginalis chromobox protein, putative 0.0051 0.009 0.0117
Loa Loa (eye worm) SCP-2 sterol transfer family protein 0.0062 0.0156 0.0156
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.008 0.0265 0.0437
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1932 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.0739 0.0739
Brugia malayi jmjC domain containing protein 0.0114 0.0473 0.0473
Mycobacterium ulcerans (3R)-hydroxyacyl-ACP dehydratase subunit HadC 0.0062 0.0157 0.0006
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.1676 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0031 0.0031
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 0.0141 0.0641 0.2413
Toxoplasma gondii MaoC family domain-containing protein 0.0095 0.0362 0.1364
Schistosoma mansoni chromobox protein 0.0084 0.0293 0.0293
Loa Loa (eye worm) hypothetical protein 0.0037 0.0006 0.0006
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0147 0.0147
Schistosoma mansoni jumonji/arid domain-containing protein 0.0114 0.0473 0.0473
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1932 1
Entamoeba histolytica hypothetical protein 0.0471 0.2655 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0293 0.1209
Brugia malayi jmjC domain containing protein 0.0186 0.0916 0.0916
Mycobacterium ulcerans (3R)-hydroxyacyl-ACP dehydratase subunit HadA 0.0062 0.0157 0.0006
Echinococcus granulosus lysine specific demethylase 5A 0.0114 0.0473 0.0473
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0471 0.2655 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0068 0.0068
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1313 0.1313
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0471 0.2655 1
Loa Loa (eye worm) hypothetical protein 0.1676 1 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0471 0.2655 0.5
Mycobacterium ulcerans hypothetical protein 0.0062 0.0157 0.0006
Echinococcus granulosus chromobox protein 1 0.0084 0.0293 0.0293
Mycobacterium ulcerans hypothetical protein 0.0062 0.0157 0.0006
Mycobacterium ulcerans hypothetical protein 0.0062 0.0157 0.0006
Brugia malayi Pre-SET motif family protein 0.0251 0.1313 0.1313
Loa Loa (eye worm) oxidoreductase 0.0068 0.0193 0.0193
Loa Loa (eye worm) hypothetical protein 0.0062 0.0156 0.0156
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1932 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.0831 0.2704
Mycobacterium ulcerans hypothetical protein 0.0062 0.0157 0.0006
Onchocerca volvulus 0.0068 0.0193 0.0188
Echinococcus multilocularis lysine specific demethylase 5A 0.0114 0.0473 0.0473
Loa Loa (eye worm) short chain dehydrogenase/reductase family oxidoreductase 0.008 0.0265 0.0265
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.008 0.0265 0.0265
Schistosoma mansoni chromobox protein 0.0084 0.0293 0.0293
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0186 0.0916 0.0916
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0079 0.0264 0.0264
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0471 0.2655 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0068 0.0062
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.0831 0.27
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.008 0.0265 0.0437
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0223 0.0223
Trypanosoma brucei hypothetical protein, conserved 0.0471 0.2655 0.5
Brugia malayi maoC like domain containing protein 0.0157 0.0739 0.0739
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0471 0.2655 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0114 0.0473 0.0473

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 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) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) = 14.0919 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) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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) 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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