Detailed information for compound 1779639

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.437 | Formula: C22H14N4O3S
  • H donors: 2 H acceptors: 3 LogP: 3.94 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccco1)Nc1nc(c(s1)c1nc2ccccc2c(=O)[nH]1)c1ccccc1
  • InChi: 1S/C22H14N4O3S/c27-20-14-9-4-5-10-15(14)23-19(25-20)18-17(13-7-2-1-3-8-13)24-22(30-18)26-21(28)16-11-6-12-29-16/h1-12H,(H,23,25,27)(H,24,26,28)
  • InChiKey: WFYZHPLUVYGAJP-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
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 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
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.2137 0.5
Echinococcus multilocularis hypothetical protein 0.0046 0.0141 0.0141
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.2137 0.2137
Loa Loa (eye worm) hypothetical protein 0.0063 0.2137 0.2025
Loa Loa (eye worm) hypothetical protein 0.011 0.7641 0.7608
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0063 0.2137 0.5
Echinococcus granulosus aldo keto reductase 0.0063 0.2137 0.2137
Onchocerca volvulus 0.0063 0.2137 0.2661
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.2137 0.2137
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.2137 0.2137
Loa Loa (eye worm) oxidoreductase 0.0063 0.2137 0.2025
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0063 0.2137 0.2025
Loa Loa (eye worm) oxidoreductase 0.0063 0.2137 0.2025
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.2137 0.2137
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0063 0.2137 0.2025
Loa Loa (eye worm) plexin A 0.0131 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0063 0.2137 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0063 0.2137 0.2025
Trichomonas vaginalis aldo/keto reductase, putative 0.0063 0.2137 0.5
Loa Loa (eye worm) oxidoreductase 0.0063 0.2137 0.2025
Echinococcus granulosus semaphorin 5B 0.0046 0.0141 0.0141
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0063 0.2137 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.2137 0.2137
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.2137 0.2137
Schistosoma mansoni aldo-keto reductase 0.0063 0.2137 0.2661
Loa Loa (eye worm) oxidoreductase 0.0063 0.2137 0.2025
Echinococcus granulosus aldo keto reductase 0.0063 0.2137 0.2137
Trypanosoma brucei RNA helicase, putative 0.0103 0.6777 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.2137 0.2137
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.2137 0.5
Echinococcus multilocularis semaphorin 5B 0.0046 0.0141 0.0141
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.2137 0.2137
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.2137 0.2137
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0063 0.2137 1
Leishmania major prostaglandin f synthase, putative 0.0063 0.2137 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.2137 0.2137
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.2137 0.2137
Loa Loa (eye worm) hypothetical protein 0.0064 0.2258 0.2147
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.2137 0.2137
Trichomonas vaginalis aldo/keto reductase, putative 0.0063 0.2137 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.2137 0.2137
Trypanosoma cruzi aldo/keto reductase, putative 0.0063 0.2137 0.5
Echinococcus granulosus semaphorin 1A 0.0046 0.0141 0.0141
Echinococcus multilocularis aldo keto reductase 0.0063 0.2137 0.2137
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.2137 0.5
Onchocerca volvulus 0.0063 0.2137 0.2661
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.2137 0.5
Leishmania major aldo-keto reductase-like protein 0.0063 0.2137 0.5
Schistosoma mansoni aldo-keto reductase 0.0063 0.2137 0.2661
Onchocerca volvulus 0.0063 0.2137 0.2661
Schistosoma mansoni plexin 0.0064 0.2258 0.2822
Schistosoma mansoni hypothetical protein 0.0064 0.2258 0.2822
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.2137 0.5
Echinococcus multilocularis plexin a4 0.0131 1 1
Giardia lamblia Aldose reductase 0.0063 0.2137 0.5
Echinococcus multilocularis aldo keto reductase 0.0063 0.2137 0.2137
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.2137 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0063 0.2137 0.2025
Giardia lamblia Aldose reductase 0.0063 0.2137 0.5
Schistosoma mansoni plexin 0.011 0.7641 1
Onchocerca volvulus 0.0063 0.2137 0.2661
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.2137 0.2137
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0063 0.2137 0.5
Brugia malayi Plexin repeat family protein 0.011 0.7641 0.7608
Echinococcus granulosus plexin a4 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.2137 0.5
Onchocerca volvulus 0.0063 0.2137 0.2661
Echinococcus multilocularis aldo keto reductase 0.0063 0.2137 0.2137
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.2137 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.2137 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.2137 0.2137
Entamoeba histolytica aldose reductase, putative 0.0063 0.2137 0.5
Onchocerca volvulus 0.011 0.7641 1
Onchocerca volvulus 0.0063 0.2137 0.2661
Echinococcus granulosus aldo keto reductase 0.0063 0.2137 0.2137
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0063 0.2137 0.5
Loa Loa (eye worm) oxidoreductase 0.0063 0.2137 0.2025
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.2137 0.2137
Entamoeba histolytica aldose reductase, putative 0.0063 0.2137 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0063 0.2137 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.2137 0.5
Echinococcus granulosus hypothetical protein 0.0063 0.2137 0.2137
Schistosoma mansoni pol-related 0.0063 0.2137 0.2661
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.2137 0.2137
Entamoeba histolytica aldose reductase, putative 0.0063 0.2137 0.5
Mycobacterium ulcerans oxidoreductase 0.0063 0.2137 0.5
Echinococcus multilocularis aldo keto reductase 0.0063 0.2137 0.2137
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.2137 0.5
Trypanosoma cruzi aldo-keto reductase 0.0063 0.2137 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.2137 0.2137
Schistosoma mansoni hypothetical protein 0.0103 0.6777 0.8848
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.2137 0.2137
Toxoplasma gondii aldose reductase, putative 0.0063 0.2137 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0063 0.2137 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.2137 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.2137 0.2137

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3930 nM Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells ChEMBL. 23685887
Ki (binding) = 8780 nM Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells ChEMBL. 23685887
Ki (binding) > 10000 nM Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity ChEMBL. 23685887
Ki (binding) > 10000 nM Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells ChEMBL. 23685887

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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