Detailed information for compound 1445125

Basic information

Technical information
  • TDR Targets ID: 1445125
  • Name: 1-(furan-2-ylmethyl)-4-[(3-methylphenyl)methy l]piperazine; oxalic acid
  • MW: 360.404 | Formula: C19H24N2O5
  • H donors: 2 H acceptors: 4 LogP: -2.28 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.Cc1cccc(c1)CN1CCN(CC1)Cc1ccco1
  • InChi: 1S/C17H22N2O.C2H2O4/c1-15-4-2-5-16(12-15)13-18-7-9-19(10-8-18)14-17-6-3-11-20-17;3-1(4)2(5)6/h2-6,11-12H,7-10,13-14H2,1H3;(H,3,4)(H,5,6)
  • InChiKey: DMRRPEIRCSSFFP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(2-furylmethyl)-4-[(3-methylphenyl)methyl]piperazine; oxalic acid
  • 1-(2-furylmethyl)-4-(3-methylbenzyl)piperazine; oxalic acid
  • ethanedioic acid; 1-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]piperazine
  • 1-Furan-2-ylmethyl-4-(3-methyl-benzyl)-piperazine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus 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 set domain proteins, putative 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
Echinococcus granulosus chromobox protein 1 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
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative 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
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) pre-SET domain-containing protein family protein 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
Plasmodium yoelii hypothetical 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
Schistosoma japonicum expressed 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 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
Schistosoma mansoni jumonji domain containing 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
Echinococcus granulosus Transcription factor JmjC domain containing 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
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 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
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi 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
Theileria parva hypothetical protein 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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus chromobox 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 mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein 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
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Schistosoma mansoni chromobox protein 0.0084 0.1951 0.2663
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0083 0.1898 0.5
Schistosoma mansoni acetolactate synthase 0.0219 0.7325 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.3193 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0256 0.8811 1
Brugia malayi jmjC domain containing protein 0.0043 0.0295 0.0335
Echinococcus granulosus chromobox protein 1 0.0084 0.1951 0.6108
Echinococcus multilocularis chromobox protein 1 0.0084 0.1951 0.6108
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8616 1
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0037 0.0082 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0295 0.0403
Echinococcus multilocularis chromobox protein 1 0.0084 0.1951 0.6108
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0619 0.0542
Mycobacterium ulcerans hypothetical protein 0.0256 0.8811 1
Mycobacterium ulcerans hypothetical protein 0.0083 0.1898 0.208
Onchocerca volvulus 0.005 0.0583 0.0583
Mycobacterium ulcerans acetolactate synthase 0.0147 0.4442 0.4994
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0256 0.8811 1
Brugia malayi Pre-SET motif family protein 0.0251 0.8616 0.9778
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0256 0.8811 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0034 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0477 0.0398
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1951 0.1884
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.005 0.0583 0.0795
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0295 0.0925
Brugia malayi Heterochromatin protein 1 0.0084 0.1951 0.2214
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0147 0.4442 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0034 0.0046
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0037 0.0082 0.5
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0147 0.4442 0.4994
Brugia malayi jmjC domain containing protein 0.0115 0.3193 0.3624
Loa Loa (eye worm) ILVBL protein 0.0155 0.4782 0.555
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0083 0.1898 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0477 0.0477
Onchocerca volvulus 0.0037 0.007 0.007
Brugia malayi Pre-SET motif family protein 0.0036 0.0034 0.0038
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0295 0.0925
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0256 0.8811 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1003 0.1164
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0034 0.0105
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.055 0.1721
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.0256 0.8811 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1951 0.1884
Plasmodium falciparum acyl-CoA synthetase 0.0147 0.4442 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.3193 1
Brugia malayi chromobox protein homolog 3 0.0047 0.0477 0.0541
Schistosoma mansoni chromobox protein 0.0084 0.1951 0.2663
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0256 0.8811 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0295 0.0343
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0034 0.0076
Treponema pallidum pyruvate oxidoreductase 0.0037 0.0082 0.5
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0256 0.8811 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0147 0.4442 0.4994
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0034 0.0046
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0619 0.0542
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1494 0.1735
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0034 0.0046
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.011 0.2966 0.3304
Schistosoma mansoni jumonji domain containing protein 0.0092 0.2249 0.307
Loa Loa (eye worm) hypothetical protein 0.0047 0.0477 0.0553
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0619 0.0619
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0083 0.1898 0.5
Schistosoma mansoni acetolactate synthase 0.0219 0.7325 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0147 0.4442 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0034 0.0105
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.1951 0.2264
Echinococcus granulosus jumonji domain containing protein 0.0049 0.055 0.1721
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0083 0.1898 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.1951 0.6108
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0034 0.0105
Loa Loa (eye worm) hypothetical protein 0.0037 0.007 0.0082
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0477 0.0398
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0295 0.0403
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0046 0.0412 0.0378
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0147 0.4452 0.5167
Loa Loa (eye worm) hypothetical protein 0.0036 0.0034 0.0039

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 87.21 uM PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.3115 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 JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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) 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) 18.526 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 28.1838 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: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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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