Detailed information for compound 1254057

Basic information

Technical information
  • TDR Targets ID: 1254057
  • Name: 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]- 2-phenylethanone; oxalic acid
  • MW: 398.452 | Formula: C22H26N2O5
  • H donors: 2 H acceptors: 5 LogP: 0.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.Cc1cccc(c1)CN1CCN(CC1)C(=O)Cc1ccccc1
  • InChi: 1S/C20H24N2O.C2H2O4/c1-17-6-5-9-19(14-17)16-21-10-12-22(13-11-21)20(23)15-18-7-3-2-4-8-18;3-1(4)2(5)6/h2-9,14H,10-13,15-16H2,1H3;(H,3,4)(H,5,6)
  • InChiKey: XQJKJVFVLPXXTI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-ethanone; oxalic acid
  • 1-[4-[(3-methylphenyl)methyl]-1-piperazinyl]-2-phenylethanone; oxalic acid
  • 1-[4-(3-methylbenzyl)piperazin-1-yl]-2-phenyl-ethanone; oxalic acid
  • ethanedioic acid; 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-ethanone
  • 1-[4-(3-Methyl-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
  • MLS001211144
  • SMR000518133

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Transcription factor JmjC 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
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
Loa Loa (eye worm) 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 multilocularis jumonji 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
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, 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
Schistosoma japonicum expressed 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
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 expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative 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
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
Echinococcus multilocularis troponin i 0.0111 0.774 0.774
Loa Loa (eye worm) hypothetical protein 0.0111 0.774 0.9725
Loa Loa (eye worm) troponin T 0.0066 0.3918 0.4923
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.2855 0.2855
Schistosoma mansoni hypothetical protein 0.0036 0.1387 0.1387
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.1387 0.1743
Echinococcus granulosus GPCR family 2 0.0036 0.1387 0.1387
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0627 0.1201
Brugia malayi Troponin I 0.0111 0.774 0.9538
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.5225 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0627 0.0943
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.1511 0.1511
Giardia lamblia Kinase, PLK 0.0098 0.6656 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0098 0.6656 0.8202
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.6656 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.5225 0.5225
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.6656 1
Schistosoma mansoni troponin I 0.0111 0.774 0.774
Schistosoma mansoni hypothetical protein 0.0037 0.1511 0.1511
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.6656 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0098 0.6656 0.6656
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.1956 0.1956
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.6656 1
Schistosoma mansoni hypothetical protein 0.0035 0.1328 0.1328
Brugia malayi Bromodomain containing protein 0.0035 0.1328 0.1637
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0113 0.7959 1
Brugia malayi Troponin family protein 0.0111 0.774 0.9538
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0113 0.7959 0.9808
Brugia malayi Troponin T 0.0066 0.3918 0.4829
Entamoeba histolytica hypothetical protein 0.0037 0.1511 0.227
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.006 0.3459 0.4346
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.5225 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.7959 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1387 0.1743
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.6656 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.6107 0.6107
Loa Loa (eye worm) hypothetical protein 0.0066 0.3918 0.4923
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.2459 0.3695
Brugia malayi Probable ClpP-like protease 0.0081 0.5225 0.6439
Brugia malayi jmjC domain containing protein 0.0043 0.1956 0.241
Schistosoma mansoni serine/threonine protein kinase 0.0098 0.6656 0.6656
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.1956 0.2458
Schistosoma mansoni hypothetical protein 0.0036 0.1387 0.1387
Brugia malayi hypothetical protein 0.0027 0.0627 0.0773
Schistosoma mansoni kinase 0.005 0.2569 0.2569
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.1328 0.1328
Brugia malayi Latrophilin receptor protein 2 0.0036 0.1387 0.171
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.1328 0.1669
Echinococcus multilocularis GPCR, family 2 0.0036 0.1387 0.1387
Loa Loa (eye worm) troponin I 0.0111 0.774 0.9725
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.4505 0.566
Leishmania major hypothetical protein, conserved 0.0027 0.0627 0.0943
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0627 0.1201
Onchocerca volvulus Troponin T, skeletal muscle homolog 0.0138 1 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.5225 1
Echinococcus granulosus peregrin 0.0035 0.1328 0.1328
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.1511 0.1511
Schistosoma mansoni hypothetical protein 0.0078 0.4917 0.4917
Brugia malayi Troponin T 0.0066 0.3918 0.4829
Schistosoma mansoni troponin t invertebrate 0.0138 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0627 0.1201
Brugia malayi PHD-finger family protein 0.0035 0.1328 0.1637
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.5225 0.5225
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0053 0.2855 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0113 0.7959 0.9808
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0098 0.6656 0.8362
Brugia malayi Troponin T 0.0066 0.3918 0.4829
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.1387 0.171
Brugia malayi hypothetical protein 0.0037 0.1511 0.1861
Loa Loa (eye worm) hypothetical protein 0.0078 0.4917 0.6178
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.1328 0.1328
Brugia malayi hypothetical protein 0.0066 0.3918 0.4829
Trypanosoma brucei polo-like protein kinase 0.0098 0.6656 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.5225 1
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.2459 0.3695
Schistosoma mansoni hypothetical protein 0.0111 0.774 0.774
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.5225 0.5225
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0028 0.0716 0.137
Entamoeba histolytica hypothetical protein 0.0037 0.1511 0.227
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0053 0.2855 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.2855 0.4744
Entamoeba histolytica serine/threonine protein kinase, putative 0.0098 0.6656 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.1387 0.1387
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.6656 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0028 0.0716 0.137
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.8115 0.8115
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0627 0.0943
Loa Loa (eye worm) hypothetical protein 0.0081 0.5225 0.6565
Onchocerca volvulus Troponin I homolog 0.0111 0.774 0.7394
Echinococcus multilocularis peregrin 0.0035 0.1328 0.1328
Plasmodium falciparum phd finger protein, putative 0.0035 0.1328 0.2542
Loa Loa (eye worm) hypothetical protein 0.0027 0.0627 0.0788
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.8115 0.8115
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0627 0.0943
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.5225 1
Schistosoma mansoni troponin I 0.0111 0.774 0.774
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0098 0.6656 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.1511 0.1511
Entamoeba histolytica hypothetical protein 0.0037 0.1511 0.227
Schistosoma mansoni troponin I 0.0111 0.774 0.774
Schistosoma mansoni hypothetical protein 0.0036 0.1387 0.1387
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0627 0.1201
Onchocerca volvulus Serine\/threonine kinase homolog 0.0098 0.6656 0.6143
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.5225 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1328 0.2542
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.1387 0.1387
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.1956 0.1956
Trypanosoma cruzi polo-like protein kinase, putative 0.0098 0.6656 1
Schistosoma mansoni hypothetical protein 0.0036 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0111 0.774 0.9725
Loa Loa (eye worm) hypothetical protein 0.0035 0.1328 0.1669
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0098 0.6656 0.6656
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.1956 0.1956
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.1387 0.1387
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.1956 0.1956
Giardia lamblia PHD finger protein 15 0.0035 0.1328 0.1996
Echinococcus granulosus troponin i 0.0111 0.774 0.774
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1328 0.2542
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.5225 1
Entamoeba histolytica hypothetical protein 0.0037 0.1511 0.227
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.5225 1
Loa Loa (eye worm) troponin 0.0066 0.3918 0.4923
Brugia malayi jmjC domain containing protein 0.0115 0.8115 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.6656 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.2855 0.2855
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 0.5225 1
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.2497 0.2497
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.5225 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.5225 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0098 0.6656 1
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.4917 0.6059
Echinococcus granulosus jumonji domain containing protein 0.0049 0.2497 0.2497
Toxoplasma gondii hypothetical protein 0.0028 0.0716 0.137
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0028 0.0716 0.137
Schistosoma mansoni troponin I 0.0111 0.774 0.774
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.1328 0.1328
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1328 0.2542
Echinococcus multilocularis oncosphere protein tso22e oncosphere protein tso22d oncosphere protein tso22c oncosphere protein tso22b oncosphere protein tso22 0.0138 1 1
Onchocerca volvulus Troponin T, skeletal muscle homolog 0.0066 0.3918 0.2987

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 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) 7.0795 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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) 18.526 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) 28.1838 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) = 31.6228 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) 31.6228 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) 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
Potency (functional) = 35.4813 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 for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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

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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