Detailed information for compound 571646

Basic information

Technical information
  • TDR Targets ID: 571646
  • Name: 7-[(2,4-dichlorophenyl)methyl]-8-[(4-ethylpip erazin-1-yl)methyl]-1,3-dimethyl-purine-2,6-d ione
  • MW: 465.376 | Formula: C21H26Cl2N6O2
  • H donors: 0 H acceptors: 3 LogP: 2.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCN(CC1)Cc1nc2c(n1Cc1ccc(cc1Cl)Cl)c(=O)n(c(=O)n2C)C
  • InChi: 1S/C21H26Cl2N6O2/c1-4-27-7-9-28(10-8-27)13-17-24-19-18(20(30)26(3)21(31)25(19)2)29(17)12-14-5-6-15(22)11-16(14)23/h5-6,11H,4,7-10,12-13H2,1-3H3
  • InChiKey: ROOCCYKERDEFDZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 7-[(2,4-dichlorophenyl)methyl]-8-[(4-ethyl-1-piperazinyl)methyl]-1,3-dimethylpurine-2,6-dione
  • 7-(2,4-dichlorobenzyl)-8-[(4-ethylpiperazino)methyl]-1,3-dimethyl-xanthine
  • 7-[(2,4-dichlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione
  • 7-(2,4-dichlorobenzyl)-8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-xanthine
  • MLS000101868
  • SMR000017138
  • STOCK5S-59310

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis RUN 0.0024 0.0047 0.0045
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0076 0.0074
Echinococcus multilocularis aminopeptidase N 0.013 0.0482 0.0481
Mycobacterium ulcerans aminopeptidase N PepN 0.013 0.0482 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.013 0.0482 0.0481
Brugia malayi Peptidase family M1 containing protein 0.013 0.0482 0.104
Echinococcus granulosus dnaJ subfamily B 0.0806 0.3268 0.3267
Schistosoma mansoni hypothetical protein 0.0031 0.0076 0.007
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.013 0.0482 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.0323 0.0323
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.013 0.0482 1
Trypanosoma brucei Aminopeptidase M1, putative 0.013 0.0482 1
Echinococcus granulosus cpg binding protein 0.006 0.0195 0.0193
Toxoplasma gondii aminopeptidase N protein 0.013 0.0482 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0195 0.0195
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0025 0.0496
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.013 0.0482 1
Trypanosoma brucei aminopeptidase, putative 0.013 0.0482 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0111 0.0404 0.8289
Plasmodium vivax multidomain scavenger receptor, putative 0.0024 0.0047 0.0469
Echinococcus multilocularis lamin 0.0027 0.0059 0.0057
Echinococcus granulosus mixed lineage leukemia protein mll 0.0014 0.0006 0.0004
Echinococcus granulosus puromycin sensitive aminopeptidase 0.013 0.0482 0.0481
Echinococcus multilocularis Polycystic kidney disease protein 0.0024 0.0047 0.0045
Brugia malayi intermediate filament protein 0.0027 0.0059 0.0113
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.0527 0.0525
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.0119 0.2043
Brugia malayi CXXC zinc finger family protein 0.0057 0.0182 0.0381
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.013 0.0482 0.0476
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0323 0.0321
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0059 0.0059
Schistosoma mansoni cpg binding protein 0.0057 0.0182 0.0175
Loa Loa (eye worm) hypothetical protein 0.0031 0.0076 0.0076
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0047 0.0047
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.013 0.0482 1
Loa Loa (eye worm) aminopeptidase N 0.013 0.0482 0.0482
Schistosoma mansoni ap endonuclease 0.0019 0.0025 0.0019
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0323 0.0321
Schistosoma mansoni hypothetical protein 0.0806 0.3268 0.3264
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0059
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0323 0.0317
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0047 0.0045
Schistosoma mansoni lamin 0.0027 0.0059 0.0053
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.0119 0.2437
Toxoplasma gondii aminopeptidase n, putative 0.013 0.0482 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0059 0.0053
Loa Loa (eye worm) acetyltransferase 0.014 0.0527 0.0527
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0076 0.0074
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.013 0.0482 0.0476
Schistosoma mansoni hypothetical protein 0.0031 0.0076 0.007
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.013 0.0482 0.0481
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.0351 0.0351
Loa Loa (eye worm) peptidase family M1 containing protein 0.013 0.0482 0.0482
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0076 0.0074
Schistosoma mansoni cpg binding protein 0.006 0.0195 0.0189
Echinococcus granulosus RUN 0.0024 0.0047 0.0045
Schistosoma mansoni mixed-lineage leukemia protein mll 0.012 0.0443 0.0437
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.013 0.0482 0.0481
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0323 0.0321
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.013 0.0482 1
Schistosoma mansoni ap endonuclease 0.0019 0.0025 0.0019
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0224 0.0473
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.013 0.0482 0.0481
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0025 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.013 0.0482 1
Schistosoma mansoni hypothetical protein 0.0067 0.0224 0.0217
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.013 0.0482 0.0476
Echinococcus multilocularis geminin 0.0169 0.0646 0.0644
Echinococcus granulosus lamin 0.0027 0.0059 0.0057
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0014 0.0006 0.0004
Schistosoma mansoni hypothetical protein 0.0031 0.0076 0.007
Schistosoma mansoni lipoxygenase 0.0067 0.0223 0.0217
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0047 0.0045
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.013 0.0482 0.0481
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.013 0.0482 1
Echinococcus multilocularis lamin dm0 0.0027 0.0059 0.0057
Brugia malayi TATA binding protein associated factor 0.013 0.0482 0.104
Echinococcus granulosus puromycin sensitive aminopeptidase 0.013 0.0482 0.0481
Loa Loa (eye worm) hypothetical protein 0.0024 0.0047 0.0047
Plasmodium falciparum M1-family alanyl aminopeptidase 0.013 0.0482 1
Onchocerca volvulus 0.013 0.0482 1
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.013 0.0482 1
Brugia malayi Doublecortin family protein 0.0024 0.0047 0.0085
Brugia malayi hypothetical protein 0.1121 0.457 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0057 0.0057
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0008 0.0008
Schistosoma mansoni hypothetical protein 0.0024 0.0047 0.004
Loa Loa (eye worm) histone methyltransferase 0.0018 0.0021 0.0021
Echinococcus multilocularis tumor protein p63 0.0408 0.163 0.1628
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0025 0.0038
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.013 0.0482 0.0481
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0025 0.0023
Schistosoma mansoni aminopeptidase A (M01 family) 0.013 0.0482 0.0476
Echinococcus granulosus aminopeptidase N 0.013 0.0482 0.0481
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0076 0.0074
Brugia malayi hypothetical protein 0.013 0.0482 0.104
Loa Loa (eye worm) doublecortin family protein 0.0024 0.0047 0.0047
Echinococcus granulosus puromycin sensitive aminopeptidase 0.013 0.0482 0.0481
Loa Loa (eye worm) leukotriene A4 hydrolase 0.2439 1 1
Trypanosoma cruzi aminopeptidase, putative 0.013 0.0482 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0014 0.0006 0.0004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0323 0.0317
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0195 0.0188
Echinococcus granulosus lamin dm0 0.0027 0.0059 0.0057
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.0351 0.0752
Toxoplasma gondii aminopeptidase N, putative 0.013 0.0482 1
Schistosoma mansoni loxhd1 0.0024 0.0047 0.004
Loa Loa (eye worm) hypothetical protein 0.013 0.0482 0.0482
Echinococcus granulosus GPCR family 2 0.0031 0.0076 0.0074
Echinococcus granulosus intermediate filament protein 0.0027 0.0059 0.0057
Echinococcus multilocularis cpg binding protein 0.006 0.0195 0.0193
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.0223 0.0221
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0025 0.0025
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0047 0.0045
Onchocerca volvulus 0.0027 0.0059 0.0295
Trypanosoma cruzi Aminopeptidase M1, putative 0.013 0.0482 1
Schistosoma mansoni rab6-interacting 0.0024 0.0047 0.004
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0059 0.0059
Loa Loa (eye worm) TATA binding protein associated factor 0.013 0.0482 0.0482
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.0021 0.0019
Schistosoma mansoni cpg binding protein 0.006 0.0195 0.0189
Schistosoma mansoni hypothetical protein 0.0169 0.0646 0.064
Loa Loa (eye worm) hypothetical protein 0.013 0.0482 0.0482
Mycobacterium ulcerans aminopeptidase N PepN 0.013 0.0482 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.0323 0.0691
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.013 0.0482 1
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.0527 0.1138
Echinococcus granulosus tumor protein p63 0.0408 0.163 0.1628
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0014 0.0006 0.0004
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0076 0.0076
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.013 0.0482 0.0481
Echinococcus granulosus Polycystic kidney disease protein 0.0024 0.0047 0.0045
Loa Loa (eye worm) hypothetical protein 0.0098 0.0351 0.0351
Echinococcus multilocularis GPCR, family 2 0.0031 0.0076 0.0074
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.013 0.0482 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0059 0.0113
Onchocerca volvulus 0.006 0.0195 0.3395
Loa Loa (eye worm) hypothetical protein 0.013 0.0482 0.0482
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.0223 0.0221
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.0119 0.0117
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.2439 1 1
Schistosoma mansoni polycystin 1-related 0.0024 0.0047 0.004
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0076 0.0149
Echinococcus multilocularis musashi 0.0027 0.0059 0.0057
Echinococcus multilocularis leukotriene A 4 hydrolase 0.2439 1 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0104 0.1733
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.013 0.0482 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0323 0.0317
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0025 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0024 0.0047 0.0469
Schistosoma mansoni lamin 0.0027 0.0059 0.0053
Brugia malayi Peptidase family M1 containing protein 0.013 0.0482 0.104
Schistosoma mansoni rab6-interacting 0.0024 0.0047 0.004
Entamoeba histolytica aminopeptidase, putative 0.013 0.0482 1
Trypanosoma cruzi aminopeptidase, putative 0.013 0.0482 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0025 0.0496
Loa Loa (eye worm) hypothetical protein 0.0067 0.0224 0.0224
Echinococcus granulosus puromycin sensitive aminopeptidase 0.013 0.0482 0.0481
Brugia malayi hypothetical protein 0.0024 0.0047 0.0085
Echinococcus multilocularis dnaJ subfamily B 0.0806 0.3268 0.3267
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0025 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.0119 0.2437
Schistosoma mansoni lipoxygenase 0.0024 0.0047 0.004
Echinococcus granulosus geminin 0.0169 0.0646 0.0644
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.013 0.0482 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.0351 0.0752
Brugia malayi hypothetical protein 0.013 0.0482 0.104
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0104 0.1733
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.0119 0.2043
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0323 0.0321
Onchocerca volvulus 0.0057 0.0182 0.3097
Onchocerca volvulus 0.013 0.0482 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.013 0.0482 0.0481
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0076 0.0149
Brugia malayi F/Y-rich N-terminus family protein 0.0017 0.002 0.0026
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0047 0.0045
Brugia malayi Peptidase family M1 containing protein 0.013 0.0482 0.104
Onchocerca volvulus 0.013 0.0482 1
Schistosoma mansoni hypothetical protein 0.0169 0.0646 0.064
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.0527 0.0521
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.013 0.0482 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.0021 0.0019
Onchocerca volvulus 0.0027 0.0059 0.0295
Schistosoma mansoni hypothetical protein 0.0031 0.0076 0.007
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.013 0.0482 1
Trypanosoma brucei Aminopeptidase M1, putative 0.013 0.0482 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0025 0.0023
Brugia malayi hypothetical protein 0.0024 0.0047 0.0085
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.0511 0.0509
Loa Loa (eye worm) hypothetical protein 0.0013 0.0002 0.0002
Loa Loa (eye worm) CXXC zinc finger family protein 0.0057 0.0182 0.0182
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.013 0.0482 1
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.013 0.0482 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.0119 0.2043

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 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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