Detailed information for compound 45022

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 552.601 | Formula: C27H33FN8O4
  • H donors: 1 H acceptors: 5 LogP: 2.94 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1cc(nn1C)OCC(=O)N1CCN(CC1)c1ccc(cc1)F
  • InChi: 1S/C27H33FN8O4/c1-4-10-35-25-23(26(38)36(11-5-2)27(35)39)29-24(30-25)20-16-21(31-32(20)3)40-17-22(37)34-14-12-33(13-15-34)19-8-6-18(28)7-9-19/h6-9,16H,4-5,10-15,17H2,1-3H3,(H,29,30)
  • InChiKey: DLRFLOGSCQCFET-UHFFFAOYSA-N  


Substructure search Similarity search

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
Homo sapiens adenosine A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A3 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 %
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.025 1 0.5
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.025 1 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.025 1 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.025 1 0.5
Loa Loa (eye worm) hypothetical protein 0.025 1 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.025 1 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.025 1 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.025 1 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0101 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 55 nM Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells ChEMBL. 14998332
Ki (binding) = 55 nM Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells ChEMBL. 14998332
Ki (binding) > 1000 nM Displacement of specific [3H]-DPCPX binding at human adenosine A1 receptor expressed in CHO cells ChEMBL. 14998332
Ki (binding) > 1000 nM Binding affinity of compound for displacement of specific [3H]-ZM-241,385 binding at human adenosine A2A receptor expressed in CHO cells ChEMBL. 14998332
Ki (binding) > 1000 nM Binding affinity of compound for displacement of specific [3H]-MRE3008-F20 binding at human A3 receptors expressed in CHO cells ChEMBL. 14998332
Ki (binding) > 1000 nM Displacement of specific [3H]-DPCPX binding at human adenosine A1 receptor expressed in CHO cells ChEMBL. 14998332
Ki (binding) > 1000 nM Binding affinity of compound for displacement of specific [3H]-ZM-241,385 binding at human adenosine A2A receptor expressed in CHO cells ChEMBL. 14998332
Ki (binding) > 1000 nM Binding affinity of compound for displacement of specific [3H]-MRE3008-F20 binding at human A3 receptors expressed in CHO cells ChEMBL. 14998332
Ratio (binding) > 19 Ratio of binding affinity of human A2A receptor to human A2B receptor expressed in CHO cells ChEMBL. 14998332
Ratio (binding) > 19 Ratio of binding affinity of human A1 receptor to human A2B receptor expressed in CHO cells ChEMBL. 14998332
Ratio (binding) > 19 Ratio of binding affinity of human A2A receptor to human A2B receptor expressed in CHO cells ChEMBL. 14998332
Ratio (binding) > 19 Ratio of binding affinity of human A3 receptor to human A2B receptor expressed in CHO cells ChEMBL. 14998332

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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