Detailed information for compound 1397939

Basic information

Technical information
  • TDR Targets ID: 1397939
  • Name: 7-methyl-4-[[4-(phenylmethyl)piperazin-1-yl]m ethyl]chromen-2-one
  • MW: 348.438 | Formula: C22H24N2O2
  • H donors: 0 H acceptors: 1 LogP: 2.97 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)oc(=O)cc2CN1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C22H24N2O2/c1-17-7-8-20-19(14-22(25)26-21(20)13-17)16-24-11-9-23(10-12-24)15-18-5-3-2-4-6-18/h2-8,13-14H,9-12,15-16H2,1H3
  • InChiKey: CWOTYDZTMYXDCE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-methyl-4-[[4-(phenylmethyl)-1-piperazinyl]methyl]-2-chromenone
  • 4-[[4-(benzyl)piperazin-1-yl]methyl]-7-methyl-coumarin

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
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
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.031 0.0292
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0122 0.2121 0.2475
Schistosoma mansoni hypothetical protein 0.0494 0.9235 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0193 0.3487 0.3419
Onchocerca volvulus 0.0443 0.8256 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0106 0.1813 0.5929
Schistosoma mansoni cpg binding protein 0.0037 0.0496 0.043
Brugia malayi Probable DNA topoisomerase II 0.0122 0.2121 0.2504
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0159 0.0108
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0159 0.0172
Loa Loa (eye worm) hypothetical protein 0.0013 0.0034 0.0041
Schistosoma mansoni hypothetical protein 0.0019 0.0159 0.0061
Loa Loa (eye worm) hypothetical protein 0.0013 0.0044 0.0053
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0159 0.0172
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1051 0.0957
Giardia lamblia DNA topoisomerase II 0.0115 0.1985 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1113 0.1348
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0167 0.2986 1
Loa Loa (eye worm) runx1 0.0056 0.0856 0.1037
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0945 0.1068
Brugia malayi DNA topoisomerase III 0.0016 0.0103 0.0039
Onchocerca volvulus 0.0027 0.031 0.0254
Loa Loa (eye worm) TOPoisomerase family member 0.0122 0.2121 0.2569
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0016 0.0103 0.0125
Loa Loa (eye worm) hypothetical protein 0.0443 0.8256 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0106 0.1813 0.5929
Echinococcus granulosus lamin 0.0027 0.031 0.0336
Echinococcus multilocularis rho GTPase activating protein 20 0.0016 0.0103 0.0112
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0122 0.2121 0.2504
Schistosoma mansoni lamin 0.0027 0.031 0.0227
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0167 0.2986 1
Schistosoma mansoni hypothetical protein 0.0019 0.0159 0.0061
Loa Loa (eye worm) hypothetical protein 0.0041 0.0581 0.0704
Loa Loa (eye worm) DNA topoisomerase III 0.0016 0.0103 0.0125
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0122 0.2121 0.2504
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0193 0.3487 0.3419
Echinococcus granulosus intermediate filament protein 0.0027 0.031 0.0336
Chlamydia trachomatis DNA gyrase subunit A 0.0069 0.1113 0.1021
Loa Loa (eye worm) hypothetical protein 0.0037 0.0494 0.0599
Loa Loa (eye worm) hypothetical protein 0.0443 0.8256 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0122 0.2121 0.2039
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0159 0.0172
Schistosoma mansoni cpg binding protein 0.0035 0.0458 0.0388
Echinococcus granulosus GPCR family 2 0.0019 0.0159 0.0172
Brugia malayi CXXC zinc finger family protein 0.0035 0.0458 0.0473
Trichomonas vaginalis DNA topoisomerase II, putative 0.0122 0.2121 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.9235 1
Schistosoma mansoni DNA topoisomerase II 0.0122 0.2121 0.2209
Plasmodium vivax DNA gyrase subunit B, putative 0.0193 0.3487 0.3419
Chlamydia trachomatis DNA gyrase subunit B 0.0148 0.2622 0.2545
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0945 0.1068
Loa Loa (eye worm) hypothetical protein 0.0037 0.0494 0.0599
Loa Loa (eye worm) hypothetical protein 0.006 0.0945 0.1145
Leishmania major mitochondrial DNA topoisomerase II 0.0167 0.2986 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0945 0.1145
Schistosoma mansoni hypothetical protein 0.0019 0.0159 0.0061
Plasmodium falciparum DNA gyrase subunit B 0.0193 0.3487 0.3419
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0098 0.1668 0.1581
Loa Loa (eye worm) hypothetical protein 0.0027 0.031 0.0376
Brugia malayi DNA topoisomerase III beta-1 0.0016 0.0103 0.0039
Loa Loa (eye worm) hypothetical protein 0.0069 0.1113 0.1348
Entamoeba histolytica DNA topoisomerase II, putative 0.0122 0.2121 1
Schistosoma mansoni cpg binding protein 0.0037 0.0496 0.043
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0159 0.0193
Plasmodium vivax DNA topoisomerase II, putative 0.0122 0.2121 0.2039
Schistosoma mansoni hypothetical protein 0.0019 0.0159 0.0061
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0016 0.0103 0.0112
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0122 0.2121 0.2296
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.031 0.0376
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0071 0.0086
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0016 0.0103 0.0112
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0122 0.2121 0.2475
Loa Loa (eye worm) hypothetical protein 0.0026 0.0301 0.0364
Chlamydia trachomatis DNA gyrase subunit B 0.0193 0.3487 0.3419
Echinococcus multilocularis lamin dm0 0.0027 0.031 0.0336
Trypanosoma cruzi DNA topoisomerase II, putative 0.0106 0.1813 0.5929
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0159 0.0172
Echinococcus multilocularis musashi 0.0027 0.031 0.0336
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0159 0.0108
Echinococcus multilocularis cpg binding protein 0.0037 0.0496 0.0537
Trypanosoma brucei DNA topoisomerase ii 0.0167 0.2986 1
Echinococcus granulosus dnaJ subfamily B 0.0494 0.9235 1
Echinococcus granulosus cpg binding protein 0.0037 0.0496 0.0537
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0045 0.0661 0.1714
Brugia malayi hypothetical protein 0.0443 0.8256 1
Brugia malayi GRF zinc finger family protein 0.0016 0.0103 0.0039
Schistosoma mansoni hypothetical protein 0.0041 0.0581 0.0524
Echinococcus granulosus lamin dm0 0.0027 0.031 0.0336
Brugia malayi intermediate filament protein 0.0027 0.031 0.0292
Loa Loa (eye worm) hypothetical protein 0.0019 0.0159 0.0193
Leishmania major DNA topoisomerase ii 0.0106 0.1813 0.5929
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0122 0.2121 0.2296
Loa Loa (eye worm) intermediate filament protein 0.0027 0.031 0.0376
Schistosoma mansoni lozenge 0.0056 0.0856 0.0825
Onchocerca volvulus 0.0027 0.031 0.0254
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0186 0.3355 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.031 0.0227
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0458 0.0554
Schistosoma mansoni lamin 0.0027 0.031 0.0227
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0581 0.0624
Loa Loa (eye worm) hypothetical protein 0.0013 0.0034 0.0041
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0016 0.0103 0.0112
Plasmodium falciparum DNA topoisomerase 2 0.0122 0.2121 0.2039
Mycobacterium ulcerans DNA gyrase subunit B 0.0193 0.3487 0.3419
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0044 0.0047
Echinococcus multilocularis lamin 0.0027 0.031 0.0336
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1201 0.1202
Onchocerca volvulus 0.0035 0.0458 0.0435
Echinococcus multilocularis GPCR, family 2 0.0019 0.0159 0.0172
Echinococcus multilocularis Protein lozenge 0.0056 0.0856 0.0927
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0122 0.2121 0.2475
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0106 0.1813 0.5929
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0044 0.0047

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 32.6294 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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