Detailed information for compound 349179

Basic information

Technical information
  • TDR Targets ID: 349179
  • Name: 2-[4-[1,3-bis(3-methoxypropyl)-2,4-dioxo-5H-p yrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-(4-bro mophenyl)acetamide
  • MW: 599.473 | Formula: C28H31BrN4O6
  • H donors: 2 H acceptors: 3 LogP: 3.58 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCCn1c2cc([nH]c2c(=O)n(c1=O)CCCOC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)Br
  • InChi: 1S/C28H31BrN4O6/c1-37-15-3-13-32-24-17-23(31-26(24)27(35)33(28(32)36)14-4-16-38-2)19-5-11-22(12-6-19)39-18-25(34)30-21-9-7-20(29)8-10-21/h5-12,17,31H,3-4,13-16,18H2,1-2H3,(H,30,34)
  • InChiKey: CEIHQSQCCCCRBG-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[4-[1,3-bis(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-(4-bromophenyl)ethanamide
  • N-(4-bromophenyl)-2-[4-[2,4-diketo-1,3-bis(3-methoxypropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetamide
  • 2-[4-[1,3-bis(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[4,5-d]pyrimidin-6-yl]phenoxy]-N-(4-bromophenyl)acetamide
  • N-(4-bromophenyl)-2-[4-[2,4-diketo-1,3-bis(3-methoxypropyl)-5H-pyrrolo[4,5-d]pyrimidin-6-yl]phenoxy]acetamide
  • 2-[4-[1,3-bis(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[4,5-d]pyrimidin-6-yl]phenoxy]-N-(4-bromophenyl)ethanamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Giardia lamblia Pyruvate kinase 0.0033 0.033 1
Plasmodium falciparum pyruvate kinase 0.0033 0.033 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0367 0.0728
Schistosoma mansoni pyruvate kinase 0.0033 0.033 0.0653
Echinococcus granulosus dnaJ subfamily B 0.0404 0.4947 1
Toxoplasma gondii pyruvate kinase PyK1 0.0033 0.033 0.4354
Schistosoma mansoni peptidylglycine monooxygenase 0.0133 0.1578 0.3179
Loa Loa (eye worm) hypothetical protein 0.0133 0.1578 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0482 0.3027
Trichomonas vaginalis pyruvate kinase, putative 0.0033 0.033 0.1544
Loa Loa (eye worm) hypothetical protein 0.0034 0.0344 0.2146
Entamoeba histolytica hypothetical protein 0.0036 0.0367 1
Schistosoma mansoni hypothetical protein 0.0404 0.4947 1
Echinococcus granulosus cpg binding protein 0.003 0.0293 0.0578
Mycobacterium ulcerans DNA-3-methyladenine glycosylase I TagA 0.0178 0.2137 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0068 0.0761 0.4804
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0482 0.0475
Schistosoma mansoni dopamine-beta-monooxygenase 0.0252 0.3059 0.6178
Schistosoma mansoni pyruvate kinase 0.0033 0.033 0.0653
Trypanosoma brucei pyruvate kinase 1 0.0033 0.033 0.5
Echinococcus multilocularis pyruvate kinase 0.0017 0.013 0.0123
Loa Loa (eye worm) hypothetical protein 0.0016 0.0116 0.0698
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0482 0.0475
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0029 0.0044
Brugia malayi DOMON domain containing protein 0.0026 0.0237 0.147
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0116 0.0698
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0178 0.2137 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0273 0.1696
Echinococcus multilocularis cpg binding protein 0.003 0.0293 0.0286
Entamoeba histolytica hypothetical protein 0.0036 0.0367 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0116 0.0108
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0066 0.0737 0.4646
Brugia malayi CXXC zinc finger family protein 0.0028 0.0273 0.1696
Leishmania major pyruvate kinase 0.0033 0.033 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0116 0.0219
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0133 0.1578 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0029 0.0022
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.033 0.0779
Echinococcus multilocularis pyruvate kinase 0.0033 0.033 0.0323
Loa Loa (eye worm) pyruvate kinase 0.0033 0.033 0.2059
Trichomonas vaginalis pyruvate kinase, putative 0.0033 0.033 0.1544
Loa Loa (eye worm) hypothetical protein 0.0121 0.1426 0.9031
Echinococcus multilocularis GPCR, family 2 0.0016 0.0116 0.0108
Echinococcus granulosus pyruvate kinase 0.0017 0.013 0.0249
Schistosoma mansoni hypothetical protein 0.0016 0.0116 0.0219
Onchocerca volvulus Huntingtin homolog 0.0121 0.1426 1
Loa Loa (eye worm) pyruvate kinase 0.0033 0.033 0.2059
Echinococcus granulosus pyruvate kinase 0.0017 0.013 0.0249
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0116 0.0698
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0116 0.0219
Mycobacterium tuberculosis Probable DNA-3-methyladenine glycosylase I TagA (tag I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0088 0.102 1
Entamoeba histolytica hypothetical protein 0.0036 0.0367 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.1578 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0669 0.1338
Echinococcus granulosus GPCR family 2 0.0016 0.0116 0.0219
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0133 0.1578 0.3179
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0116 0.0219
Schistosoma mansoni hypothetical protein 0.0036 0.0367 0.0728
Echinococcus granulosus pyruvate kinase 0.0017 0.013 0.0249
Onchocerca volvulus 0.0028 0.0273 0.0299
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0028 0.0136
Loa Loa (eye worm) hypothetical protein 0.005 0.054 0.3394
Schistosoma mansoni hypothetical protein 0.0016 0.0116 0.0219
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0482 0.0961
Schistosoma mansoni cpg binding protein 0.003 0.0293 0.0578
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.033 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0482 0.0961
Loa Loa (eye worm) pyruvate kinase-PB 0.0023 0.0206 0.127
Brugia malayi Pyruvate kinase, M2 isozyme 0.0033 0.033 0.2059
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0116 0.0698
Loa Loa (eye worm) DOMON domain-containing protein 0.0026 0.0237 0.147
Schistosoma mansoni cpg binding protein 0.003 0.0293 0.0578
Onchocerca volvulus Huntingtin homolog 0.0121 0.1426 1
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0178 0.2137 1
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.001 0.0044 0.024
Echinococcus granulosus pyruvate kinase 0.0033 0.033 0.0653
Brugia malayi hypothetical protein 0.0036 0.0367 0.2296
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.054 0.3394
Chlamydia trachomatis pyruvate kinase 0.0033 0.033 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.0589 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0344 0.2146
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0482 0.0961
Echinococcus granulosus pyruvate kinase 0.0033 0.033 0.0653
Echinococcus multilocularis pyruvate kinase 0.0033 0.033 0.0323
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.033 0.5
Loa Loa (eye worm) DOMON domain-containing protein 0.0026 0.0237 0.147
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0133 0.1578 0.1571
Mycobacterium leprae PROBABLE DNA-3-METHYLADENINE GLYCOSYLASE I TAGA (TAG I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0088 0.102 1
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.033 0.0779
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0482 0.0961
Echinococcus multilocularis dnaJ subfamily B 0.0404 0.4947 0.4943
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0367 0.0728
Echinococcus multilocularis pyruvate kinase 0.0017 0.013 0.0123
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.054 0.3394
Echinococcus multilocularis pyruvate kinase 0.0026 0.0244 0.0236
Brugia malayi DOMON domain containing protein 0.0026 0.0237 0.147
Schistosoma mansoni hypothetical protein 0.0034 0.0344 0.068
Brugia malayi hypothetical protein 0.0121 0.1426 0.9031
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0133 0.1578 0.3179
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0116 0.0108
Brugia malayi DOMON domain containing protein 0.0026 0.0237 0.147
Schistosoma mansoni cpg binding protein 0.0028 0.0273 0.0537
Trypanosoma brucei pyruvate kinase 1, putative 0.0033 0.033 0.5
Plasmodium vivax pyruvate kinase, putative 0.0033 0.033 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0482 0.3027
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0133 0.1578 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0033 0.033 0.2059
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0367 0.036
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.033 0.0779
Leishmania major pyruvate kinase 0.0033 0.033 0.5
Schistosoma mansoni pyruvate kinase 0.0017 0.013 0.0249
Loa Loa (eye worm) hypothetical protein 0.0033 0.033 0.2059
Echinococcus multilocularis pyruvate kinase 0.0017 0.013 0.0123
Loa Loa (eye worm) hypothetical protein 0.0023 0.0206 0.127
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0029 0.0145
Entamoeba histolytica hypothetical protein 0.0036 0.0367 1
Loa Loa (eye worm) pyruvate kinase 0.0033 0.033 0.2059
Loa Loa (eye worm) hypothetical protein 0.0121 0.1426 0.9031
Schistosoma mansoni hypothetical protein 0.0016 0.0116 0.0219
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0482 0.0961
Loa Loa (eye worm) DOMON domain-containing protein 0.0026 0.0237 0.147
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.054 0.3394

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 30 % Displacement of [3H]ZM241385 from recombinant human adenosine A2A receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 30 % Displacement of [3H]ZM241385 from recombinant human adenosine A2A receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 45 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HeLa cells at 0.01 uM ChEMBL. 16392813
Inhibition (binding) = 45 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HeLa cells at 0.01 uM ChEMBL. 16392813
Inhibition (binding) = 85 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 85 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813

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

1 literature reference was collected for this gene.

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