Detailed information for compound 48143

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.58 | Formula: C27H32N6O6
  • H donors: 4 H acceptors: 7 LogP: 1.58 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNC(=O)C1OC(C(C1O)O)n1cnc2c1nc(C#Cc1ccc(cc1)CCC(=O)OC(C)(C)C)nc2N
  • InChi: 1S/C27H32N6O6/c1-5-29-25(37)22-20(35)21(36)26(38-22)33-14-30-19-23(28)31-17(32-24(19)33)12-10-15-6-8-16(9-7-15)11-13-18(34)39-27(2,3)4/h6-9,14,20-22,26,35-36H,5,11,13H2,1-4H3,(H,29,37)(H2,28,31,32)
  • InChiKey: ODVKPJZQHZRHHH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.1632 0.5
Brugia malayi intermediate filament protein 0.0026 0.2997 0.3564
Echinococcus multilocularis lamin 0.0026 0.2997 0.2925
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.7689 0.7239
Schistosoma mansoni aldehyde dehydrogenase 0.006 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.7689 0.7239
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.1632 0.1545
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.1632 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.1632 0.169
Loa Loa (eye worm) intermediate filament protein 0.0026 0.2997 0.3898
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.7689 0.7665
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.1632 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 1 1
Echinococcus granulosus lamin dm0 0.0026 0.2997 0.2925
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.7689 0.7665
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.7689 0.7239
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.1632 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.1632 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.1632 0.5
Trichomonas vaginalis ap endonuclease, putative 0.002 0.1632 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.7689 0.7665
Loa Loa (eye worm) hypothetical protein 0.0013 0.0102 0.0133
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.1632 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.7689 1
Echinococcus multilocularis musashi 0.0026 0.2997 0.2925
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.7689 0.7665
Trichomonas vaginalis ap endonuclease, putative 0.002 0.1632 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.2997 0.3564
Onchocerca volvulus 0.0026 0.2997 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.2997 0.3898
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.1632 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.2997 0.3898
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.1632 0.2122
Schistosoma mansoni aldehyde dehydrogenase 0.006 1 1
Schistosoma mansoni lamin 0.0026 0.2997 0.1632
Loa Loa (eye worm) hypothetical protein 0.0026 0.2895 0.3765
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.7689 1
Echinococcus granulosus lamin 0.0026 0.2997 0.2925
Onchocerca volvulus 0.0026 0.2997 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.1632 0.5
Schistosoma mansoni lamin 0.0026 0.2997 0.1632
Echinococcus granulosus intermediate filament protein 0.0026 0.2997 0.2925
Toxoplasma gondii aldehyde dehydrogenase 0.006 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.1632 0.1545
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 1 1
Echinococcus multilocularis lamin dm0 0.0026 0.2997 0.2925
Schistosoma mansoni intermediate filament proteins 0.0026 0.2997 0.1632
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0399 0.052

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1350 nM Functional activity against adenosine A2a receptor from rat aorta. ChEMBL. 7739005
EC50 (functional) > 10 uM Functional activity against adenosine A1 receptor from rat atria. ChEMBL. 7739005
k' (ADMET) = 2.28 Hydrophobicity index (k'') (RP-HPLC pH 7.5) ChEMBL. 7739005
Ki (binding) = 743 nM Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand. ChEMBL. 7739005
Ki (binding) > 10 uM Binding affinity against adenosine A1 receptor from rat brain using [3H]-CHA as a radioligand. ChEMBL. 7739005
Potency ratio (functional) = 0.009 Anti-aggregatory activity against adenosine A2A receptor from rabbit platelets. Potency ratio was reported with reference to the NECA IC50 of 0.2 uM. ChEMBL. 7739005
Selectivity (binding) > 13.5 Selectivity as the ratio of Ki value towards A1 receptor to that of A2a receptor. ChEMBL. 7739005

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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