Detailed information for compound 1416472

Basic information

Technical information
  • TDR Targets ID: 1416472
  • Name: 8-(4-methoxyphenoxy)-1,3-dimethyl-7-(phenylme thyl)purine-2,6-dione
  • MW: 392.408 | Formula: C21H20N4O4
  • H donors: 0 H acceptors: 3 LogP: 3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Oc1nc2c(n1Cc1ccccc1)c(=O)n(c(=O)n2C)C
  • InChi: 1S/C21H20N4O4/c1-23-18-17(19(26)24(2)21(23)27)25(13-14-7-5-4-6-8-14)20(22-18)29-16-11-9-15(28-3)10-12-16/h4-12H,13H2,1-3H3
  • InChiKey: DIWGZQJVUZXPIY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-(benzyl)-8-(4-methoxyphenoxy)-1,3-dimethyl-xanthine
  • ZINC02272080
  • TULIP000618
  • Oprea1_431644
  • 7-Benzyl-8-(4-methoxy-phenoxy)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
  • MLS000554812
  • SMR000146929

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.4959 0.5
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0211 0.4959 0.7062
Loa Loa (eye worm) hypothetical protein 0.0117 0.189 0.2578
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0474 0.0825
Onchocerca volvulus Putative endochitinase 0.0082 0.0768 0.2052
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0097 0.1241 0.1135
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0211 0.4959 0.4898
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.1241 0.1195
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.4357 1
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0211 0.4959 1
Onchocerca volvulus 0.0117 0.189 1
Schistosoma mansoni hypothetical protein 0.027 0.6895 1
Schistosoma mansoni serine/threonine protein kinase 0.0211 0.4959 0.6985
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0211 0.4959 0.4245
Plasmodium vivax hypothetical protein, conserved 0.0117 0.189 0.5
Loa Loa (eye worm) haspin protein kinase 0.027 0.6895 0.989
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.4959 0.5
Leishmania major chitinase 0.0073 0.0479 0.0005
Echinococcus granulosus serine:threonine protein kinase haspin 0.027 0.6895 1
Brugia malayi Protein kinase domain containing protein 0.0097 0.1241 0.1189
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0097 0.1241 0.1702
Loa Loa (eye worm) haspin protein kinase 0.0272 0.697 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0097 0.1241 0.1135
Brugia malayi endochitinase 0.0082 0.0768 0.0451
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0117 0.189 0.2199
Echinococcus multilocularis dual specificity 0.0211 0.4959 0.6985
Schistosoma mansoni hypothetical protein 0.0117 0.189 0.2205
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.4959 0.5
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0117 0.189 0.2205
Giardia lamblia Kinase, CMGC DYRK 0.0211 0.4959 0.5
Echinococcus granulosus serine:threonine protein kinase haspin 0.027 0.6895 1
Loa Loa (eye worm) microfilarial chitinase 0.0072 0.0414 0.0423
Echinococcus granulosus dual specificity 0.0211 0.4959 0.6985
Brugia malayi GSG2 0.027 0.6895 1
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0211 0.4959 0.4708
Toxoplasma gondii hypothetical protein 0.0117 0.189 0.3811
Loa Loa (eye worm) chitinase I 0.0073 0.0479 0.0517
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0474 0.0825
Entamoeba histolytica protein kinase, putative 0.0211 0.4959 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.372 0.283
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.372 0.3643
Onchocerca volvulus Putative endochitinase 0.0082 0.0768 0.2052
Echinococcus granulosus dual specificity 0.0097 0.1241 0.1195
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0474 0.0956
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.4959 0.5
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0117 0.189 0.2205
Echinococcus granulosus dual specificity 0.0211 0.4959 0.6985
Entamoeba histolytica protein kinase domain containing protein 0.0211 0.4959 1
Entamoeba histolytica hypothetical protein 0.0097 0.1241 0.1702
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 1 1
Mycobacterium ulcerans hypothetical protein 0.0192 0.4357 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.027 0.6895 1
Plasmodium falciparum conserved protein, unknown function 0.0117 0.189 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.4959 0.5
Brugia malayi Endochitinase 0.0082 0.0768 0.0451
Onchocerca volvulus 0.0117 0.189 1
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.4959 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0.1166 0.152
Entamoeba histolytica protein kinase, putative 0.0097 0.1241 0.1702
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0097 0.1241 0.1631
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0097 0.1241 0.0805
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.372 0.3407
Brugia malayi hypothetical protein 0.027 0.6895 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.1166 0.152
Loa Loa (eye worm) haspin protein kinase 0.027 0.6895 0.989
Entamoeba histolytica protein kinase, putative 0.0097 0.1241 0.1702
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0211 0.4959 0.6983
Echinococcus multilocularis serine:threonine protein kinase haspin 0.027 0.6895 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.027 0.6895 1
Echinococcus granulosus dual specificity 0.0211 0.4959 0.6985
Onchocerca volvulus Putative endochitinase 0.0082 0.0768 0.2052
Loa Loa (eye worm) cuticular endochitinase 0.0073 0.0479 0.0517
Echinococcus multilocularis dual specificity 0.0211 0.4959 0.6985
Echinococcus multilocularis dual specificity 0.0097 0.1241 0.1195
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0474 0.0825
Loa Loa (eye worm) hypothetical protein 0.0117 0.189 0.2578
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0474 0.0825
Echinococcus multilocularis dual specificity 0.0211 0.4959 0.6985

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.2818 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (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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