Detailed information for compound 1824507

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 264.277 | Formula: C13H16N2O4
  • H donors: 2 H acceptors: 2 LogP: 0.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=C(C(N1)c1cocc1)C(=O)OC(C)C)C
  • InChi: 1S/C13H16N2O4/c1-7(2)19-12(16)10-8(3)14-13(17)15-11(10)9-4-5-18-6-9/h4-7,11H,1-3H3,(H2,14,15,17)
  • InChiKey: CFIZGPJSMSHXKU-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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 jumonji domain containing protein 0.0049 0.0025 0.0045
Onchocerca volvulus Alhambra homolog 0.0035 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0035 0 0.5
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.3087 0.5619 1
Giardia lamblia PHD finger protein 15 0.0035 0 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0014 0.0024
Treponema pallidum licC protein (licC) 0.1002 0.1781 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0147 0.0263
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0025 0.0045
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.1002 0.1781 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.5466 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0046 0.0082
Plasmodium falciparum phd finger protein, putative 0.0035 0 0.5
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.5466 1 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.5466 1 0.5
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.3087 0.5619 1
Brugia malayi UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II 0.3087 0.5619 1
Brugia malayi Cytochrome P450 family protein 0.0059 0.0044 0.0078
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.0044 0.0078
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0104 0.0185
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0014 0.0024
Brugia malayi jmjC domain containing protein 0.0043 0.0014 0.0024
Loa Loa (eye worm) hypothetical protein 0.3087 0.5619 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0147 0.0263
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0014 0.0024
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0014 0.0024
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0014 0.0024
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.3087 0.5619 1
Brugia malayi jmjC domain containing protein 0.0115 0.0147 0.0263
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0069 0.0123

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 3 % Displacement of [3H]NECA from human Adenosine A3 receptor expressed in HeLa cells at 1 uM after 30 mins ChEMBL. 26824742
Activity (binding) = 25 % Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells at 1 uM after 60 mins ChEMBL. 26824742
Activity (binding) = 26 % Displacement of [3H]ZM241385 from human Adenosine A2A receptor expressed in HeLa cells at 1 uM after 30 mins ChEMBL. 26824742
Inhibition (binding) = 3 % Displacement of [3H]NECA from adenosine A3 receptor in human HeLa cells at 10 uM after 180 mins ChEMBL. 24900602
Inhibition (binding) = 25 % Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins ChEMBL. 24900602
Inhibition (binding) = 26 % Displacement of [3H]ZM241385 from adenosine A2A receptor in human HeLa cells at 10 uM after 30 mins ChEMBL. 24900602
Ki (binding) = 1486 nM Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis ChEMBL. 24900602
Ki (binding) = 1486 nM Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins ChEMBL. 26824742

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

2 literature references were collected for this gene.

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