Detailed information for compound 2020586

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.405 | Formula: C18H22N6O4
  • H donors: 4 H acceptors: 6 LogP: 0.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(nc2c1ncnc2N)N(Cc1ccccc1)C
  • InChi: 1S/C18H22N6O4/c1-23(7-10-5-3-2-4-6-10)18-22-12-15(19)20-9-21-16(12)24(18)17-14(27)13(26)11(8-25)28-17/h2-6,9,11,13-14,17,25-27H,7-8H2,1H3,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1
  • InChiKey: FQZJKWXKLCMDHF-LSCFUAHRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Trichomonas vaginalis heat shock protein 70kD, putative 0.0002 0 0.5
Schistosoma mansoni sodium-bile acid cotransporter 0.0122 0.591 0.591
Trichomonas vaginalis heat shock protein 70 (HSP70)-4, putative 0.0002 0 0.5
Trichomonas vaginalis heat shock protein, putative 0.0002 0 0.5
Trichomonas vaginalis heat shock protein, putative 0.0002 0 0.5
Trichomonas vaginalis microsomal stress 70 protein ATPase core precursor, putative 0.0002 0 0.5
Plasmodium vivax heat shock 70 kDa protein, putative 0.0002 0 0.5
Trypanosoma brucei heat shock protein 70 (hsp70), putative 0.0002 0 0.5
Trichomonas vaginalis heat shock protein, putative 0.0002 0 0.5
Trypanosoma cruzi heat shock protein 70 (hsp70), putative 0.0002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0205 1 1
Entamoeba histolytica heat shock protein 70, putative 0.0002 0 0.5
Giardia lamblia Bip 0.0002 0 0.5
Trichomonas vaginalis heat shock protein 70 (HSP70)-4, putative 0.0002 0 0.5
Onchocerca volvulus 0.0205 1 1
Entamoeba histolytica heat shock protein 70, putative 0.0002 0 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.0205 1 1
Entamoeba histolytica heat shock protein70, hsp70A2, putative 0.0002 0 0.5
Trypanosoma brucei heat shock protein 70 0.0002 0 0.5
Trypanosoma brucei heat shock 70 kDa protein, putative 0.0002 0 0.5
Trypanosoma cruzi glucose-regulated protein 78, putative 0.0002 0 0.5
Plasmodium falciparum heat shock protein 70 0.0002 0 0.5
Leishmania major heat-shock protein hsp70, putative 0.0002 0 0.5
Entamoeba histolytica heat shock protein 70, putative 0.0002 0 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.0205 1 1
Trichomonas vaginalis heat shock protein, putative 0.0002 0 0.5
Entamoeba histolytica heat shock protein 70 family 0.0002 0 0.5
Trypanosoma brucei luminal binding protein 1 (BiP), putative 0.0002 0 0.5
Entamoeba histolytica heat shock protein70, hsp70A2, putative 0.0002 0 0.5
Toxoplasma gondii chaperonin protein BiP 0.0002 0 0.5
Entamoeba histolytica heat shock protein 70 family 0.0002 0 0.5
Entamoeba histolytica 70 kDa heat shock protein, putative 0.0002 0 0.5
Leishmania major glucose-regulated protein 78, putative 0.0002 0 0.5
Trypanosoma cruzi heat shock protein 70 (hsp70), putative 0.0002 0 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.0205 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0205 1 1
Trichomonas vaginalis heat shock protein, putative 0.0002 0 0.5
Entamoeba histolytica heat shock protein 70, putative 0.0002 0 0.5
Entamoeba histolytica hypothetical protein 0.0002 0 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.0205 1 1
Trichomonas vaginalis heat shock protein 70kD, putative 0.0002 0 0.5
Toxoplasma gondii heat shock protein HSP70 0.0002 0 0.5
Trichomonas vaginalis heat shock protein, putative 0.0002 0 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.0205 1 1
Entamoeba histolytica heat shock protein70, hsp70A2, putative 0.0002 0 0.5
Trichomonas vaginalis heat shock protein, putative 0.0002 0 0.5
Plasmodium falciparum heat shock protein 70 0.0002 0 0.5
Plasmodium falciparum heat shock protein 70 0.0002 0 0.5
Trichomonas vaginalis heat shock protein, putative 0.0002 0 0.5
Giardia lamblia Cytosolic HSP70 0.0002 0 0.5
Trichomonas vaginalis heat shock protein, putative 0.0002 0 0.5
Leishmania major heat shock protein 70-related protein 0.0002 0 0.5
Trichomonas vaginalis heat shock protein 70 (HSP70)-4, putative 0.0002 0 0.5
Plasmodium vivax heat shock protein 70, putative 0.0002 0 0.5
Entamoeba histolytica heat shock protein70, hsp70A2, putative 0.0002 0 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.0205 1 1
Leishmania major heat-shock protein hsp70, putative 0.0002 0 0.5
Trypanosoma brucei luminal binding protein 1 (BiP), putative 0.0002 0 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.0083 0.4003 0.4003

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) < 5 % Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake at 100 uM in presence of Na+ by liquid scintillation counting method ChEMBL. 25815140

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.