Detailed information for compound 1631409

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 549.496 | Formula: C26H26F3N3O7
  • H donors: 1 H acceptors: 5 LogP: 0.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OC)C(=O)c1c3cccn1
  • InChi: 1S/C24H25N3O5.C2HF3O2/c1-30-18-13-16-17(14-19(18)31-2)24(29)27(8-4-7-26-9-11-32-12-10-26)22-15-5-3-6-25-21(15)23(28)20(16)22;3-2(4,5)1(6)7/h3,5-6,13-14H,4,7-12H2,1-2H3;(H,6,7)
  • InChiKey: GYHZCXIOMWLNGL-UHFFFAOYSA-N  


Substructure search Similarity search

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
Leishmania major p450 reductase, putative 0.0255 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0255 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0098 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0098 0 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0231 0.8462 0.7517
Plasmodium falciparum nitric oxide synthase, putative 0.0255 1 1
Schistosoma mansoni glucose transport protein 0.0231 0.8462 0.8115
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0226 0.8159 0.8159
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0231 0.8462 0.7517
Brugia malayi Sugar transporter family protein 0.0231 0.8462 0.8462
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0255 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0226 0.8159 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0255 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0255 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0255 1 1
Trypanosoma cruzi p450 reductase, putative 0.0255 1 1
Loa Loa (eye worm) sugar transporter 0.0231 0.8462 0.8462
Trichomonas vaginalis sulfite reductase, putative 0.0255 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0255 1 1
Brugia malayi FAD binding domain containing protein 0.0255 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0255 1 1
Schistosoma mansoni hypothetical protein 0.0231 0.8462 0.8115
Loa Loa (eye worm) FAD binding domain-containing protein 0.0255 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0231 0.8462 0.7517
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0231 0.8462 0.7517
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0255 1 1
Chlamydia trachomatis sulfite reductase 0.0158 0.3805 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0231 0.8462 0.8462
Toxoplasma gondii facilitative glucose transporter GT1 0.0231 0.8462 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0255 1 1
Treponema pallidum flavodoxin 0.0098 0 0.5
Brugia malayi FAD binding domain containing protein 0.0158 0.3805 0.3805
Plasmodium vivax flavodoxin domain containing protein 0.0226 0.8159 0.8159
Entamoeba histolytica type A flavoprotein, putative 0.0098 0 0.5
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0231 0.8462 0.7517
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0231 0.8462 0.7517
Loa Loa (eye worm) hypothetical protein 0.0255 1 1
Schistosoma mansoni glucose transport protein 0.0231 0.8462 0.8115
Schistosoma mansoni glucose transport protein 0.0231 0.8462 0.8115
Entamoeba histolytica type A flavoprotein, putative 0.0098 0 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0255 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0098 0 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0231 0.8462 0.7517
Plasmodium vivax hexose transporter 0.0231 0.8462 0.8462
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0158 0.3805 0.2407
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0255 1 0.5
Echinococcus granulosus General substrate transporter 0.0198 0.6401 0.4191
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0231 0.8462 0.7517
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0255 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0129 0.1964 0.0151
Giardia lamblia Hypothetical protein 0.0226 0.8159 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0255 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0158 0.3805 0.3805
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0255 1 1
Leishmania major cytochrome P450 reductase, putative 0.0226 0.8159 0.8159
Echinococcus multilocularis General substrate transporter 0.0198 0.6401 0.4191
Plasmodium falciparum hexose transporter 0.0231 0.8462 0.8462
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0255 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of human recombinant topoisomerase 1-mediated DNA cleavage using [32P]-3'-end-labeled 117-bp DNA fragment as substrate at 0.1 to 100 uM after 20 mins by SDS-PAGE analysis ChEMBL. 22329436

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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