Detailed information for compound 1779647

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.571 | Formula: C24H19N5OS2
  • H donors: 2 H acceptors: 4 LogP: 5.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)Nc1sc(c(n1)c1ccccc1)c1nc(N)c2c(n1)sc(c2C)C
  • InChi: 1S/C24H19N5OS2/c1-13-14(2)31-23-17(13)20(25)27-21(28-23)19-18(15-9-5-3-6-10-15)26-24(32-19)29-22(30)16-11-7-4-8-12-16/h3-12H,1-2H3,(H2,25,27,28)(H,26,29,30)
  • InChiKey: IOFHBCAHHWKXDN-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 A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A3 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 %
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
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1691 0.5485 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2817 0.9814 0.9706
Brugia malayi brahma associated protein 60 kDa 0.0264 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0264 0 0.5
Schistosoma mansoni 6-phosphofructokinase 0.2865 1 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2865 1 1
Echinococcus granulosus tumor protein p63 0.072 0.1752 0.1752
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0264 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2865 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2817 0.9814 0.9706
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2817 0.9814 0.9706
Loa Loa (eye worm) hypothetical protein 0.2865 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1691 0.5485 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0264 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.0264 0 0.5
Mycobacterium ulcerans hypothetical protein 0.1691 0.5485 0.5
Plasmodium vivax hypothetical protein, conserved 0.0264 0 0.5
Giardia lamblia Hypothetical protein 0.1691 0.5485 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2865 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2865 1 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0264 0 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0264 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2817 0.9814 0.9706
Chlamydia trachomatis SWIB complex protein 0.0264 0 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0264 0 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0264 0 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0264 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2817 0.9814 0.9814
Loa Loa (eye worm) hypothetical protein 0.1643 0.53 0.53
Echinococcus multilocularis tumor protein p63 0.072 0.1752 0.1752
Onchocerca volvulus 0.2865 1 1
Giardia lamblia Hypothetical protein 0.1691 0.5485 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2865 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 676 nM Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells ChEMBL. 23685887
Ki (binding) = 4870 nM Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells ChEMBL. 23685887
Ki (binding) = 7240 nM Displacement of [3H]CCPA from human adenosine A1 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

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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