Detailed information for compound 1451848

Basic information

Technical information
  • TDR Targets ID: 1451848
  • Name: ethyl 2-[8-bromo-3-methyl-2,6-dioxo-7-(phenyl methyl)purin-1-yl]acetate
  • MW: 421.245 | Formula: C17H17BrN4O4
  • H donors: 0 H acceptors: 4 LogP: 2.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Cn1c(=O)n(C)c2c(c1=O)n(Cc1ccccc1)c(n2)Br
  • InChi: 1S/C17H17BrN4O4/c1-3-26-12(23)10-22-15(24)13-14(20(2)17(22)25)19-16(18)21(13)9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
  • InChiKey: VTKSXUMIWGYJKD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[8-bromo-3-methyl-2,6-dioxo-7-(phenylmethyl)-1-purinyl]acetic acid ethyl ester
  • 2-[7-(benzyl)-8-bromo-2,6-diketo-3-methyl-purin-1-yl]acetic acid ethyl ester
  • ethyl 2-[8-bromo-3-methyl-2,6-dioxo-7-(phenylmethyl)purin-1-yl]ethanoate
  • STOCK1S-13667
  • Oprea1_551831
  • ZINC00894428
  • BAS 00286878
  • (7-Benzyl-8-bromo-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-purin-1-yl)-acetic acid ethyl ester
  • MLS000073483
  • SMR000001322
  • Oprea1_513612

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0263 0.5203 1
Schistosoma mansoni hypothetical protein 0.0037 0.0403 0.0134
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0403 0.0134
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0263 0.5203 1
Loa Loa (eye worm) TAR-binding protein 0.0323 0.6468 0.6466
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0263 0.5203 1
Schistosoma mansoni hypothetical protein 0.0148 0.2752 0.3955
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0182 0.3471 0.3468
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0148 0.2752 0.3955
Brugia malayi MH2 domain containing protein 0.0033 0.032 0.032
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0536 0.0536
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0148 0.2752 0.2752
Loa Loa (eye worm) hypothetical protein 0.0043 0.0536 0.0532
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative 0.0082 0.1345 0.2268
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0536 0.0648
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0263 0.5203 0.7943
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0102 0.1788 0.3157
Brugia malayi MH1 domain containing protein 0.0018 0.0004 0.0004
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0263 0.5203 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0102 0.1788 0.2387
Brugia malayi TAR-binding protein 0.0323 0.6468 0.6468
Echinococcus multilocularis tar DNA binding protein 0.0323 0.6468 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0467 0.9533 0.9533
Brugia malayi hypothetical protein 0.0037 0.0403 0.0403
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0263 0.5203 0.7943
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0263 0.5203 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0148 0.2752 0.3955
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0263 0.5203 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0148 0.2752 0.3955
Loa Loa (eye worm) hypothetical protein 0.0043 0.0536 0.0532
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0263 0.5203 1
Loa Loa (eye worm) transcription factor SMAD2 0.0489 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0403 0.0134
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0263 0.5203 0.5203
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0102 0.1788 0.3157
Brugia malayi MH1 domain containing protein 0.0033 0.032 0.032
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0536 0.0351
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0082 0.1345 0.2268
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0263 0.5203 0.7943
Loa Loa (eye worm) hypothetical protein 0.0172 0.3275 0.3272
Schistosoma mansoni hypothetical protein 0.0148 0.2752 0.3955
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0263 0.5203 1
Brugia malayi isocitrate dehydrogenase 0.0102 0.1788 0.1788
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0102 0.1788 0.3157
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0263 0.5203 0.7943
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0172 0.3275 0.3272
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0263 0.5203 0.5
Leishmania major glyceraldehyde-3-phosphate dehydrogenase-like protein 0.0172 0.3272 0.6131
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0263 0.5203 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0263 0.5203 1
Schistosoma mansoni tar DNA-binding protein 0.0323 0.6468 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0102 0.1788 0.3157
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0172 0.3275 0.5869
Loa Loa (eye worm) beta-lactamase 0.0043 0.0536 0.0532
Loa Loa (eye worm) hypothetical protein 0.0179 0.3415 0.3412
Loa Loa (eye worm) hypothetical protein 0.0467 0.9533 0.9533
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0082 0.1345 0.2268
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0179 0.3415 0.5993
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0263 0.5203 1
Brugia malayi MH2 domain containing protein 0.0033 0.032 0.032
Schistosoma mansoni tar DNA-binding protein 0.0323 0.6468 1
Brugia malayi beta-lactamase family protein 0.0043 0.0536 0.0536
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0403 0.0134
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0102 0.1788 0.2387
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0172 0.3272 0.6131
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0263 0.5203 1
Brugia malayi latrophilin 2 splice variant baaae 0.0319 0.6394 0.6394
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0172 0.3275 0.3272
Brugia malayi MH1 domain containing protein 0.0018 0.0004 0.0004
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0263 0.5203 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0323 0.6468 0.6466
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0263 0.5203 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0536 0.0351
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0091 0.154 0.2152
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0172 0.3272 0.6131
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0102 0.1788 0.3157
Schistosoma mansoni hypothetical protein 0.0148 0.2752 0.3955
Brugia malayi RNA recognition motif domain containing protein 0.0323 0.6468 0.6468
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0263 0.5203 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0263 0.5203 1
Brugia malayi beta-lactamase family protein 0.0043 0.0536 0.0536
Brugia malayi Latrophilin receptor protein 2 0.0148 0.2752 0.2752
Brugia malayi N-terminal motif family protein 0.0179 0.3415 0.3415
Brugia malayi beta-lactamase 0.0043 0.0536 0.0536
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0263 0.5203 1
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.0172 0.3272 0.6131
Brugia malayi hypothetical protein 0.0028 0.0213 0.0213
Loa Loa (eye worm) hypothetical protein 0.0043 0.0536 0.0532
Loa Loa (eye worm) pax transcription factor protein 2 0.027 0.534 0.5338
Echinococcus granulosus tar DNA binding protein 0.0323 0.6468 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0102 0.1788 0.3157
Leishmania major hypothetical protein, conserved 0.0043 0.0536 0.0648
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0536 0.0351
Schistosoma mansoni tar DNA-binding protein 0.0323 0.6468 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0536 0.0532
Loa Loa (eye worm) hypothetical protein 0.0028 0.0213 0.0209
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0148 0.2752 0.3955
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0102 0.1788 0.3157
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0172 0.3275 0.5869
Schistosoma mansoni hypothetical protein 0.0148 0.2752 0.3955
Toxoplasma gondii isocitrate dehydrogenase 0.0102 0.1788 0.3157
Toxoplasma gondii isocitrate dehydrogenase 0.0102 0.1788 0.3157
Loa Loa (eye worm) RNA binding protein 0.0323 0.6468 0.6466
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0182 0.3471 0.3468
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0263 0.5203 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0033 0.032 0.0316
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0263 0.5203 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0263 0.5203 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0102 0.1788 0.2387
Brugia malayi RNA binding protein 0.0323 0.6468 0.6468
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0091 0.1543 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0033 0.032 0.0316
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0102 0.1788 0.2387
Schistosoma mansoni hypothetical protein 0.0319 0.6394 0.9881
Schistosoma mansoni tar DNA-binding protein 0.0323 0.6468 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0263 0.5203 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0263 0.5203 0.7943
Loa Loa (eye worm) isocitrate dehydrogenase 0.0102 0.1788 0.1785
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative 0.0082 0.1345 0.2268
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0536 0.0648
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0263 0.5203 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0536 0.0351
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0536 0.0648
Loa Loa (eye worm) hypothetical protein 0.0043 0.0536 0.0532
Schistosoma mansoni tar DNA-binding protein 0.0323 0.6468 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0172 0.3275 0.4807
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0263 0.5203 0.7943
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0172 0.3275 0.4807
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0102 0.1788 0.2387
Brugia malayi Isocitrate dehydrogenase 0.0102 0.1788 0.1788
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0263 0.5203 1
Brugia malayi Pax transcription factor protein 2 0.027 0.534 0.534
Onchocerca volvulus 0.027 0.534 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0263 0.5203 0.5
Echinococcus multilocularis GPCR, family 2 0.0148 0.2752 0.3955
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0263 0.5203 0.7943
Loa Loa (eye worm) hypothetical protein 0.0319 0.6394 0.6393
Loa Loa (eye worm) hypothetical protein 0.0148 0.2752 0.2749
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0467 0.9533 0.9533
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0102 0.1788 0.2387
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0263 0.5203 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0091 0.154 0.154
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0263 0.5203 0.7943
Brugia malayi Calcitonin receptor-like protein seb-1 0.0467 0.9533 0.9533
Echinococcus multilocularis isocitrate dehydrogenase 0.0102 0.1788 0.2387
Loa Loa (eye worm) latrophilin receptor protein 2 0.0148 0.2752 0.2749
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5512 1
Loa Loa (eye worm) Smad1 0.0033 0.032 0.0316
Echinococcus granulosus GPCR family 2 0.0148 0.2752 0.3955
Loa Loa (eye worm) hypothetical protein 0.0043 0.0536 0.0532
Loa Loa (eye worm) MH2 domain-containing protein 0.0489 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0263 0.5203 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0082 0.1345 0.2268
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0263 0.5203 1
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0091 0.1543 0.2024
Toxoplasma gondii ABC1 family protein 0.0043 0.0536 0.0648
Loa Loa (eye worm) hypothetical protein 0.0043 0.0536 0.0532
Brugia malayi Smad1 0.0033 0.032 0.032
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0102 0.1788 0.2516
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0536 0.0648
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0263 0.5203 1
Brugia malayi MH1 domain containing protein 0.0033 0.032 0.032
Brugia malayi glyceraldehyde 3-phosphate dehydrogenase 0.0082 0.1345 0.1345

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 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) 32.6427 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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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