Detailed information for compound 349080

Basic information

Technical information
  • TDR Targets ID: 349080
  • Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d ]pyrimidin-6-yl)phenoxy]-N-(4-methylphenyl)ac etamide
  • MW: 474.552 | Formula: C27H30N4O4
  • H donors: 2 H acceptors: 3 LogP: 4.62 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c2cc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)C
  • InChi: 1S/C27H30N4O4/c1-4-14-30-23-16-22(29-25(23)26(33)31(15-5-2)27(30)34)19-8-12-21(13-9-19)35-17-24(32)28-20-10-6-18(3)7-11-20/h6-13,16,29H,4-5,14-15,17H2,1-3H3,(H,28,32)
  • InChiKey: MZENJXQJSAYEJW-UHFFFAOYSA-N  

Network

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Synonyms

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

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A2b 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus acetylcholinesterase 0.0436 1 1
Echinococcus multilocularis acetylcholinesterase 0.0436 1 1
Loa Loa (eye worm) serotonin transporter b 0.0162 0.3092 0.3092
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0074 0.0864 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0074 0.0864 0.5
Onchocerca volvulus 0.0162 0.3092 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0864 0.0864
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0074 0.0864 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0074 0.0864 0.5
Loa Loa (eye worm) carboxylesterase 0.0074 0.0864 0.0864
Onchocerca volvulus 0.0074 0.0864 0.2794
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0436 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0864 0.0864
Loa Loa (eye worm) hypothetical protein 0.0162 0.3092 0.3092
Schistosoma mansoni neuroligin 3 (S09 family) 0.0074 0.0864 0.0864
Loa Loa (eye worm) hypothetical protein 0.0436 1 1
Brugia malayi hypothetical protein 0.0074 0.0864 0.0864
Onchocerca volvulus 0.0074 0.0864 0.2794
Loa Loa (eye worm) hypothetical protein 0.0074 0.0864 0.0864
Brugia malayi Carboxylesterase family protein 0.0074 0.0864 0.0864
Echinococcus granulosus acetylcholinesterase 0.0436 1 1
Schistosoma mansoni acetylcholinesterase 0.0074 0.0864 0.0864
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0074 0.0864 0.0864
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0074 0.0864 0.0864
Brugia malayi Carboxylesterase family protein 0.0074 0.0864 0.0864
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0162 0.3092 0.3092
Schistosoma mansoni sodium/chloride dependent transporter 0.0162 0.3092 0.3092
Echinococcus granulosus para nitrobenzyl esterase 0.0074 0.0864 0.0864
Echinococcus multilocularis para nitrobenzyl esterase 0.0074 0.0864 0.0864
Brugia malayi Carboxylesterase family protein 0.0074 0.0864 0.0864
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0162 0.3092 0.3092
Loa Loa (eye worm) carboxylesterase 0.0074 0.0864 0.0864
Loa Loa (eye worm) carboxylesterase 0.0436 1 1
Echinococcus granulosus carboxylesterase 5A 0.0436 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0864 0.0864
Echinococcus multilocularis carboxylesterase 5A 0.0436 1 1
Echinococcus granulosus neuroligin 0.0074 0.0864 0.0864
Loa Loa (eye worm) acetylcholinesterase 1 0.0436 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0162 0.3092 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0074 0.0864 0.0864
Onchocerca volvulus 0.0074 0.0864 0.2794
Loa Loa (eye worm) hypothetical protein 0.0162 0.3092 0.3092
Trichomonas vaginalis spcc417.12 protein, putative 0.0074 0.0864 0.5
Schistosoma mansoni gliotactin 0.0074 0.0864 0.0864
Mycobacterium ulcerans carboxylesterase, LipT 0.0074 0.0864 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0074 0.0864 0.0864
Loa Loa (eye worm) hypothetical protein 0.0074 0.0864 0.0864
Loa Loa (eye worm) norepinephrine transporter 0.0162 0.3092 0.3092
Loa Loa (eye worm) solute carrier family 6 member 4 0.0162 0.3092 0.3092
Echinococcus multilocularis serotonin transporter 0.0162 0.3092 0.3092
Onchocerca volvulus 0.0074 0.0864 0.2794
Loa Loa (eye worm) hypothetical protein 0.0074 0.0864 0.0864
Brugia malayi Carboxylesterase family protein 0.0436 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0864 0.0864
Loa Loa (eye worm) hypothetical protein 0.0436 1 1
Onchocerca volvulus 0.0074 0.0864 0.2794
Echinococcus granulosus serotonin transporter 0.0162 0.3092 0.3092
Brugia malayi Carboxylesterase family protein 0.0074 0.0864 0.0864
Echinococcus multilocularis neuroligin 0.0074 0.0864 0.0864
Echinococcus multilocularis BC026374 protein (S09 family) 0.0074 0.0864 0.0864
Echinococcus multilocularis acetylcholinesterase 0.0436 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0074 0.0864 0.0864
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0074 0.0864 0.0864
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0074 0.0864 0.0864
Loa Loa (eye worm) hypothetical protein 0.0162 0.3092 0.3092

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 27 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HeLa cells at 0.01 uM ChEMBL. 16392813
Inhibition (binding) = 27 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HeLa cells at 0.01 uM ChEMBL. 16392813
Inhibition (binding) = 44 % Displacement of [3H]ZM241385 from recombinant human adenosine A2A receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 44 % Displacement of [3H]ZM241385 from recombinant human adenosine A2A receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 81 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 81 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Ki (binding) = 7.85 Binding affinity to recombinant human adenosine A2B receptor ChEMBL. 16392813
Log Ki (binding) = 7.85 Binding affinity to recombinant human adenosine A2B 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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