Detailed information for compound 350266

Basic information

Technical information
  • TDR Targets ID: 350266
  • Name: N-(4-bromophenyl)-2-[4-(2,4-dioxo-1,3-dipropy l-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-3-methoxyp henoxy]acetamide
  • MW: 569.447 | Formula: C27H29BrN4O5
  • H donors: 2 H acceptors: 3 LogP: 4.92 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCn1c2cc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1OC)OCC(=O)Nc1ccc(cc1)Br
  • InChi: 1S/C27H29BrN4O5/c1-4-12-31-22-15-21(30-25(22)26(34)32(13-5-2)27(31)35)20-11-10-19(14-23(20)36-3)37-16-24(33)29-18-8-6-17(28)7-9-18/h6-11,14-15,30H,4-5,12-13,16H2,1-3H3,(H,29,33)
  • InChiKey: HDEMRKYSGHTAIV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

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

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
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0014 0.091 0.022
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0032 0.3707 0.822
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0037 0.4509 0.445
Echinococcus multilocularis calcium transporting atpase 0.0014 0.091 0.022
Brugia malayi Na,K-ATPase alpha subunit 0.0037 0.4509 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0013 0.0706 0.7755
Onchocerca volvulus 0.0072 1 1
Plasmodium vivax calcium-transporting ATPase, putative 0.0014 0.091 0.5
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0014 0.091 0.022
Loa Loa (eye worm) hypothetical protein 0.0025 0.2593 0.2512
Loa Loa (eye worm) hypothetical protein 0.0029 0.3213 0.3139
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0072 1 1
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0014 0.091 0.022
Loa Loa (eye worm) hypothetical protein 0.0072 1 1
Echinococcus granulosus nervana 2 0.0072 1 1
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0014 0.091 1
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0014 0.091 0.022
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0032 0.3707 0.3639
Echinococcus granulosus Na:K ATPase alpha subunit 0.0037 0.4509 0.4093
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0014 0.091 0.022
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0014 0.091 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0013 0.0706 0.7455
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0014 0.091 1
Leishmania major calcium motive p-type ATPase, putative 0.0014 0.091 1
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0014 0.091 0.022
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0013 0.0706 0.7455
Leishmania major calcium-transporting ATPase, putative 0.0014 0.091 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0072 1 1
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0031 0.3503 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 1 1
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0009 0.0107 0.0238
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0014 0.091 1
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0072 1 1
Brugia malayi Membrane calcium atpase protein 3 0.0014 0.091 0.2018
Loa Loa (eye worm) hypothetical protein 0.0013 0.0706 0.0605
Echinococcus multilocularis nervana 2 0.0072 1 1
Toxoplasma gondii P-type ATPase4, putative 0.0014 0.091 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0072 1 1
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0014 0.091 0.022
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0013 0.0706 0.7455
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0014 0.091 0.2018
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0014 0.091 0.022
Echinococcus multilocularis nervana 2 0.0072 1 1
Plasmodium falciparum calcium-transporting ATPase 0.0014 0.091 0.5
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0037 0.4509 0.4093
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0014 0.091 0.022
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0014 0.091 1
Echinococcus multilocularis nervana 2 0.0072 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0072 1 1
Onchocerca volvulus 0.0072 1 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0013 0.0706 0.7455
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0014 0.091 0.5
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0013 0.0706 0.7455
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0014 0.091 0.022
Echinococcus granulosus nervana 2 0.0072 1 1
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0072 1 1
Echinococcus granulosus nervana 2 0.0072 1 1
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0037 0.4509 0.4093
Loa Loa (eye worm) hypothetical protein 0.0037 0.4509 0.445
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0014 0.091 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0014 0.091 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0072 1 1
Echinococcus multilocularis nervana 2 0.0072 1 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0036 0.4305 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0072 1 1
Leishmania major P-type ATPase, putative 0.0014 0.091 1
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0037 0.4509 0.4093
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0013 0.0706 0.7455
Schistosoma mansoni transmemberane protein 0.0072 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0072 1 1
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0037 0.4509 1
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0072 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0072 1 1
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0014 0.091 0.022
Plasmodium vivax P-type ATPase4, putative 0.0014 0.091 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.2303 0.2219
Trypanosoma brucei calcium-translocating P-type ATPase 0.0014 0.091 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0014 0.091 0.022
Echinococcus granulosus calcium transporting atpase 0.0014 0.091 0.022
Echinococcus granulosus nervana 2 0.0072 1 1
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0014 0.091 0.022
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0014 0.091 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0013 0.0706 0.7755
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0013 0.0706 0.7755

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 18 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HeLa cells at 0.01 uM ChEMBL. 16392813
Inhibition (binding) = 18 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HeLa cells at 0.01 uM ChEMBL. 16392813
Inhibition (binding) = 39 % Displacement of [3H]ZM241385 from recombinant human adenosine A2A receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 39 % Displacement of [3H]ZM241385 from recombinant human adenosine A2A receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 64 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 64 % 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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