Detailed information for compound 152401

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.464 | Formula: C20H17FN8O4S
  • H donors: 2 H acceptors: 7 LogP: 2.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1cc2c(n1)nc(n1c2nc(n1)c1ccco1)NC(=O)Nc1ccc(cc1)S(=O)(=O)F
  • InChi: 1S/C20H17FN8O4S/c1-2-9-28-11-14-16(26-28)24-19(29-18(14)23-17(27-29)15-4-3-10-33-15)25-20(30)22-12-5-7-13(8-6-12)34(21,31)32/h3-8,10-11H,2,9H2,1H3,(H2,22,24,25,26,30)
  • InChiKey: XOLUPBLUZGIGNN-UHFFFAOYSA-N  

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
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1788 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0242 0.119 0.121
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0242 0.119 0.121
Schistosoma mansoni immunophilin 0.1546 0.862 0.862
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1759 0.9835 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1788 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1759 0.9835 1
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0242 0.119 0.121
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0271 0.1355 0.1355
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0242 0.119 0.5
Echinococcus multilocularis 0.0242 0.119 0.119
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0242 0.119 0.121
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1759 0.9835 1
Schistosoma mansoni immunophilin 0.1788 1 1
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0242 0.119 0.119
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1759 0.9835 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1759 0.9835 1
Schistosoma mansoni hypothetical protein 0.0242 0.119 0.119
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.1546 0.862 0.862
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1759 0.9835 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1759 0.9835 0.9972
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1759 0.9835 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1759 0.9835 1
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0242 0.119 0.121
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0242 0.119 0.5
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0242 0.119 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0242 0.119 0.121
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0242 0.119 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0242 0.119 0.121
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1759 0.9835 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1788 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.1759 0.9835 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1759 0.9835 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1759 0.9835 1
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0242 0.119 0.121
Trypanosoma brucei hypothetical protein, conserved 0.0242 0.119 0.121
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1759 0.9835 0.9835
Onchocerca volvulus 0.0242 0.119 0.98
Loa Loa (eye worm) hypothetical protein 0.0242 0.119 0.121
Trichomonas vaginalis fk506-binding protein, putative 0.1759 0.9835 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1759 0.9835 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1546 0.862 0.862
Leishmania major fk506-binding protein 1-like protein 0.1759 0.9835 1
Trichomonas vaginalis fk506 binding protein, putative 0.0242 0.119 0.121
Echinococcus multilocularis fk506 binding protein 0.1759 0.9835 0.9835
Echinococcus granulosus FK506 binding protein 2 0.0242 0.119 0.119
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1759 0.9835 1
Trichomonas vaginalis immunophilin, putative 0.1759 0.9835 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0242 0.119 0.121
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0242 0.119 0.5
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0242 0.119 0.121
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1759 0.9835 1
Schistosoma mansoni immunophilin 0.1788 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0242 0.119 0.121
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1763 0.9859 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0242 0.119 0.5
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0242 0.119 0.5
Schistosoma mansoni fk506 binding protein 0.0242 0.119 0.119
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0242 0.119 0.121
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1759 0.9835 0.9835
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0242 0.119 0.121
Loa Loa (eye worm) FKBP5 protein 0.1759 0.9835 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1759 0.9835 1
Loa Loa (eye worm) hypothetical protein 0.1521 0.848 0.8622
Onchocerca volvulus 0.0246 0.1214 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0242 0.119 0.5
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0242 0.119 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 47 % Irreversible inhibition of [135I]-AB-MECA binding to human adenosine A3 receptor at 1 nM ChEMBL. 11495585
Inhibition (binding) = 47 % Irreversible inhibition of [135I]-AB-MECA binding to human adenosine A3 receptor at 1 nM ChEMBL. 11495585
Inhibition (binding) = 70 % Irreversible inhibition of [135I]-AB-MECA binding to human adenosine A3 receptor at 10 nM ChEMBL. 11495585
Inhibition (binding) = 70 % Irreversible inhibition of [135I]-AB-MECA binding to human adenosine A3 receptor at 10 nM ChEMBL. 11495585
Inhibition (binding) = 79 % Irreversible inhibition of [135I]-AB-MECA binding to human adenosine A3 receptor at 100 nM ChEMBL. 11495585
Inhibition (binding) = 79 % Irreversible inhibition of [135I]-AB-MECA binding to human adenosine A3 receptor at 100 nM ChEMBL. 11495585

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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