Detailed information for compound 513841

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 530.615 | Formula: C30H34N4O5
  • H donors: 1 H acceptors: 3 LogP: 4.2 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCn1c2cc([nH]c2c(=O)n(c1=O)C)c1ccc(cc1)OCC(=O)N1CCC(CC1)c1ccccc1OC
  • InChi: 1S/C30H34N4O5/c1-4-15-34-25-18-24(31-28(25)29(36)32(2)30(34)37)21-9-11-22(12-10-21)39-19-27(35)33-16-13-20(14-17-33)23-7-5-6-8-26(23)38-3/h5-12,18,20,31H,4,13-17,19H2,1-3H3
  • InChiKey: GLIFQVOPSIXKGO-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
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 isoleucyl-tRNA synthetase, putative 0.0146 0.3863 1
Toxoplasma gondii tRNA synthetase, putative 0.0052 0.0606 0.1568
Brugia malayi TAR-binding protein 0.0062 0.096 0.2487
Echinococcus multilocularis valyl tRNA synthetase 0.0052 0.0606 0.1331
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0272 0.8211 1
Echinococcus granulosus geminin 0.0166 0.4551 1
Toxoplasma gondii valyl-tRNA synthetase 0.0052 0.0606 0.1568
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0272 0.8211 1
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0146 0.3863 1
Entamoeba histolytica valyl tRNA synthetase, putative 0.0052 0.0606 0.1568
Trypanosoma brucei valyl-tRNA synthetase, putative 0.0052 0.0606 0.1568
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0052 0.0606 0.1568
Mycobacterium tuberculosis Possible DNA glycosylase 0.0272 0.8211 1
Toxoplasma gondii isoleucyl-tRNA synthetase, putative 0.0052 0.0606 0.1568
Schistosoma mansoni valine-tRNA ligase 0.0052 0.0606 0.1331
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.096 0.2487
Echinococcus multilocularis leucyl tRNA synthetase 0.0052 0.0606 0.1331
Echinococcus granulosus tar DNA binding protein 0.0062 0.096 0.211
Plasmodium vivax valine--tRNA ligase, putative 0.0052 0.0606 0.1568
Leishmania major leucyl-tRNA synthetase, putative 0.0052 0.0606 0.1568
Schistosoma mansoni isoleucine--tRNA ligase 0.0146 0.3863 0.8487
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0146 0.3863 1
Echinococcus multilocularis leucyl tRNA synthetase 0.0052 0.0606 0.1331
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.0094 0.2074 0.1931
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0272 0.8211 1
Schistosoma mansoni isoleucine--tRNA ligase 0.0146 0.3863 0.8487
Treponema pallidum isoleucyl-tRNA synthetase 0.0146 0.3863 1
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0272 0.8211 1
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0052 0.0606 0.1568
Plasmodium vivax hypothetical protein, conserved 0.0052 0.0606 0.1568
Echinococcus granulosus leucyl tRNA synthetase 0.0052 0.0606 0.1331
Echinococcus multilocularis geminin 0.0166 0.4551 1
Chlamydia trachomatis isoleucine--tRNA ligase 0.0146 0.3863 1
Mycobacterium leprae isoleucyl-tRNA synthetase IleS 0.0146 0.3863 0.4283
Brugia malayi leucyl-tRNA synthetase 0.0052 0.0606 0.1568
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0052 0.0606 0.1568
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0146 0.3863 0.8487
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0146 0.3863 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.096 0.211
Toxoplasma gondii leucyl-tRNA synthetase 0.0052 0.0606 0.1568
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.096 0.2487
Brugia malayi Valyl-tRNA synthetase 0.0052 0.0606 0.1568
Loa Loa (eye worm) RNA binding protein 0.0062 0.096 0.2487
Onchocerca volvulus 0.0115 0.2789 1
Brugia malayi RNA binding protein 0.0062 0.096 0.2487
Loa Loa (eye worm) hypothetical protein 0.0146 0.3863 1
Schistosoma mansoni hypothetical protein 0.0166 0.4551 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.096 0.211
Echinococcus granulosus valyl tRNA synthetase 0.0052 0.0606 0.1331
Giardia lamblia Isoleucyl-tRNA synthetase 0.0146 0.3863 1
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.0115 0.2789 0.6127
Plasmodium falciparum valine--tRNA ligase, putative 0.0052 0.0606 0.0606
Loa Loa (eye worm) hypothetical protein 0.0052 0.0606 0.1568
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0146 0.3863 1
Plasmodium falciparum leucine--tRNA ligase, putative 0.0052 0.0606 0.0606
Brugia malayi isoleucyl-tRNA synthetase 0.0146 0.3863 1
Leishmania major valyl-tRNA synthetase, putative 0.0052 0.0606 0.1568
Leishmania major isoleucyl-tRNA synthetase, putative 0.0146 0.3863 1
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0052 0.0606 0.1568
Entamoeba histolytica valyl-tRNA synthetase, putative 0.0052 0.0606 0.1568
Schistosoma mansoni tar DNA-binding protein 0.0062 0.096 0.211
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.0146 0.3863 0.4283
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0146 0.3863 0.3863
Schistosoma mansoni leucyl-tRNA synthetase 0.0052 0.0606 0.1331
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0146 0.3863 1
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0146 0.3863 1
Toxoplasma gondii leucyl-tRNA synthetase (LeuRS2) 0.0052 0.0606 0.1568
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.0146 0.3863 0.4283
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0272 0.8211 1
Echinococcus granulosus valyl tRNA synthetase 0.0052 0.0606 0.1331
Schistosoma mansoni valine-tRNA ligase 0.0052 0.0606 0.1331
Echinococcus multilocularis valyl tRNA synthetase 0.0052 0.0606 0.1331
Entamoeba histolytica leucyl-tRNA synthetase, putative 0.0052 0.0606 0.1568
Trypanosoma brucei leucyl-tRNA synthetase, putative 0.0052 0.0606 0.1568
Brugia malayi valyl-tRNA synthetase family protein 0.0052 0.0606 0.1568
Echinococcus multilocularis tar DNA binding protein 0.0062 0.096 0.211
Schistosoma mansoni tar DNA-binding protein 0.0062 0.096 0.211
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0146 0.3863 1
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial 0.0115 0.2789 0.6127
Schistosoma mansoni tar DNA-binding protein 0.0062 0.096 0.211
Schistosoma mansoni hypothetical protein 0.0166 0.4551 1
Loa Loa (eye worm) TAR-binding protein 0.0062 0.096 0.2487
Echinococcus granulosus leucyl tRNA synthetase 0.0052 0.0606 0.1331
Plasmodium falciparum valine--tRNA ligase, putative 0.0052 0.0606 0.0606
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0146 0.3863 0.8487
Loa Loa (eye worm) hypothetical protein 0.0115 0.2789 0.722

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.21 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells ChEMBL. 18226909
Ki (binding) = -6.39 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) 0 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) 0 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) = 6.39 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) = 8.21 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells ChEMBL. 18226909
Ratio (binding) = 66.1 Selectivity index, ratio for human adenosine A2A receptor to human adenosine A2B receptor ChEMBL. 18226909

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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