Detailed information for compound 507797

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.422 | Formula: C20H15FN4O3S
  • H donors: 1 H acceptors: 4 LogP: 3.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(nc(n1)c1ccc(o1)C)c1nccs1)COc1ccc(cc1)F
  • InChi: 1S/C20H15FN4O3S/c1-12-2-7-16(28-12)19-23-15(20-22-8-9-29-20)10-17(25-19)24-18(26)11-27-14-5-3-13(21)4-6-14/h2-10H,11H2,1H3,(H,23,24,25,26)
  • InChiKey: CLEOXYQMBIUOPG-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 A1 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 hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
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
Schistosoma mansoni lipoxygenase 0.0119 0.1051 0.0811
Loa Loa (eye worm) hypothetical protein 0.0714 1 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0688 0.9604 1
Echinococcus granulosus leukotriene A 4 hydrolase 0.0688 0.9604 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0714 1 1
Schistosoma mansoni hypothetical protein 0.0164 0.173 0.1541
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0119 0.1051 0.0569
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0688 0.9604 1
Loa Loa (eye worm) hypothetical protein 0.0365 0.4749 0.4749
Trypanosoma brucei C-8 sterol isomerase, putative 0.0714 1 1
Brugia malayi bZIP transcription factor family protein 0.0085 0.0535 0.0535
Schistosoma mansoni lipoxygenase 0.0083 0.0512 0.0232
Echinococcus multilocularis geminin 0.0164 0.173 0.1318
Echinococcus granulosus geminin 0.0164 0.173 0.1318
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0119 0.1051 0.0569
Brugia malayi hypothetical protein 0.0067 0.0261 0.0261
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0688 0.9604 0.9604
Onchocerca volvulus 0.0133 0.1265 1
Leishmania major C-8 sterol isomerase-like protein 0.0714 1 1
Schistosoma mansoni hypothetical protein 0.0164 0.173 0.1541
Brugia malayi hypothetical protein 0.0316 0.4015 0.4015
Loa Loa (eye worm) hypothetical protein 0.0082 0.05 0.05

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1300 nM Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cells ChEMBL. 18329269
Ki (binding) = 1300 nM Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cells ChEMBL. 18329269
Ki (binding) > 10000 nM Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells ChEMBL. 18329269
Ki (binding) > 10000 nM Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells ChEMBL. 18329269

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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