Detailed information for compound 350063

Basic information

Technical information
  • TDR Targets ID: 350063
  • Name: 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrr olo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methox yphenyl)acetamide
  • MW: 524.996 | Formula: C27H29ClN4O5
  • H donors: 2 H acceptors: 3 LogP: 4.86 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCn1c2c(Cl)c([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)OC
  • InChi: 1S/C27H29ClN4O5/c1-4-14-31-25-22(28)23(30-24(25)26(34)32(15-5-2)27(31)35)17-6-10-20(11-7-17)37-16-21(33)29-18-8-12-19(36-3)13-9-18/h6-13,30H,4-5,14-16H2,1-3H3,(H,29,33)
  • InChiKey: JTHKBXNYHRMGKJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)ethanamide
  • 2-[4-(7-chloro-2,4-diketo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide
  • 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[4,5-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide
  • 2-[4-(7-chloro-2,4-diketo-1,3-dipropyl-5H-pyrrolo[4,5-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide
  • 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[4,5-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A2b receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0012 0.091 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0012 0.091 0.022
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0032 0.4509 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0012 0.091 0.022
Echinococcus multilocularis nervana 2 0.0062 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.2593 0.2512
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0062 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0062 1 1
Toxoplasma gondii P-type ATPase4, putative 0.0012 0.091 1
Trypanosoma brucei calcium-translocating P-type ATPase 0.0012 0.091 1
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0032 0.4509 0.4093
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0012 0.091 0.022
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0012 0.091 0.022
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0012 0.091 0.022
Brugia malayi Membrane calcium atpase protein 3 0.0012 0.091 0.2018
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0012 0.091 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0011 0.0706 0.7455
Loa Loa (eye worm) hypothetical protein 0.0032 0.4509 0.445
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0062 1 1
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0012 0.091 1
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0026 0.3503 0.5
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0012 0.091 0.022
Brugia malayi Na,K-ATPase alpha subunit 0.0032 0.4509 1
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0032 0.4509 0.445
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0012 0.091 1
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0012 0.091 0.022
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0012 0.091 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0031 0.4305 1
Loa Loa (eye worm) hypothetical protein 0.0062 1 1
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0012 0.091 0.022
Onchocerca volvulus 0.0062 1 1
Echinococcus granulosus nervana 2 0.0062 1 1
Echinococcus granulosus calcium transporting atpase 0.0012 0.091 0.022
Leishmania major P-type ATPase, putative 0.0012 0.091 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0011 0.0706 0.7455
Echinococcus granulosus Na:K ATPase alpha subunit 0.0032 0.4509 0.4093
Loa Loa (eye worm) hypothetical protein 0.0011 0.0706 0.0605
Echinococcus multilocularis nervana 2 0.0062 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 1 1
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0062 1 1
Plasmodium falciparum calcium-transporting ATPase 0.0012 0.091 0.5
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0012 0.091 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0011 0.0706 0.7755
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0032 0.4509 0.4093
Loa Loa (eye worm) hypothetical protein 0.002 0.2303 0.2219
Echinococcus multilocularis nervana 2 0.0062 1 1
Echinococcus multilocularis nervana 2 0.0062 1 1
Leishmania major calcium-transporting ATPase, putative 0.0012 0.091 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0012 0.091 0.2018
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0012 0.091 1
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0032 0.4509 0.4093
Echinococcus granulosus nervana 2 0.0062 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0062 1 1
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0012 0.091 0.022
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0012 0.091 0.022
Onchocerca volvulus 0.0062 1 1
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0008 0.0107 0.0238
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0062 1 1
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0012 0.091 0.5
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0011 0.0706 0.7755
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0028 0.3707 0.3639
Plasmodium vivax P-type ATPase4, putative 0.0012 0.091 0.5
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0062 1 1
Leishmania major calcium motive p-type ATPase, putative 0.0012 0.091 1
Schistosoma mansoni transmemberane protein 0.0062 1 1
Echinococcus granulosus nervana 2 0.0062 1 1
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0028 0.3707 0.822
Plasmodium vivax calcium-transporting ATPase, putative 0.0012 0.091 0.5
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0011 0.0706 0.7455
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0011 0.0706 0.7455
Echinococcus granulosus nervana 2 0.0062 1 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0012 0.091 0.022
Echinococcus multilocularis calcium transporting atpase 0.0012 0.091 0.022
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0011 0.0706 0.7455
Loa Loa (eye worm) hypothetical protein 0.0025 0.3213 0.3139
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0012 0.091 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0062 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0011 0.0706 0.7455
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0062 1 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0011 0.0706 0.7755
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0062 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0062 1 1
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0012 0.091 0.022
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0012 0.091 0.022

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 15 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HeLa cells at 0.01 uM ChEMBL. 16392813
Inhibition (binding) = 15 % 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]ZM241385 from recombinant human adenosine A2A receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 45 % Displacement of [3H]ZM241385 from recombinant human adenosine A2A receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 70 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 70 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Ki (binding) = 7.35 Binding affinity to recombinant human adenosine A2A receptor ChEMBL. 16392813
Ki (binding) = 7.56 Binding affinity to recombinant human adenosine A2B receptor ChEMBL. 16392813
Log Ki (binding) = 7.35 Binding affinity to recombinant human adenosine A2A receptor ChEMBL. 16392813
Log Ki (binding) = 7.56 Binding affinity to recombinant human adenosine A2B receptor ChEMBL. 16392813
Ratio Ki (binding) = 1.6 Selectivity for human adenosine A2B over human adenosine A2A receptor 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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