Detailed information for compound 208313

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 699.475 | Formula: C26H29F3INO8S
  • H donors: 2 H acceptors: 4 LogP: 5.22 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCOC1C(O)C(CNS(=O)(=O)c2cccc(c2)C(F)(F)F)OC(C1OC(=O)CCC)Oc1ccc(cc1)I
  • InChi: 1S/C26H29F3INO8S/c1-3-6-21(32)39-24-23(36-13-4-2)22(33)20(38-25(24)37-18-11-9-17(30)10-12-18)15-31-40(34,35)19-8-5-7-16(14-19)26(27,28)29/h4-5,7-12,14,20,22-25,31,33H,2-3,6,13,15H2,1H3
  • InChiKey: PJZHUHZMOWBSCU-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
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0064 0.0338 0.0427
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0275 0.3938 1
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0275 0.3938 0.3726
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0064 0.0338 0.0427
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0275 0.3938 1
Leishmania major xanthine phosphoribosyltransferase 0.0275 0.3938 0.3726
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0275 0.3938 0.3726
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0108 0.1082 0.077
Wolbachia endosymbiont of Brugia malayi orotate phosphoribosyltransferase 0.0064 0.0338 0.5
Toxoplasma gondii orotate phosphoribosyltransferase 0.0064 0.0338 0.0859
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0275 0.3938 1
Mycobacterium ulcerans hypothetical protein 0.0332 0.4907 1
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0076 0.0529 0.0531
Brugia malayi Adenine phosphoribosyltransferase 0.0064 0.0338 0.0859
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0275 0.3938 1
Treponema pallidum adenine phosphoribosyltransferase 0.0064 0.0338 0.5
Echinococcus granulosus uridine 5' monophosphate synthase 0.0064 0.0338 0.0427
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0275 0.3938 0.3726
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0275 0.3938 0.3726
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0275 0.3938 0.3726
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0275 0.3938 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0275 0.3938 0.3726
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0275 0.3938 0.3726
Treponema pallidum phosphoribosylpyrophosphate synthetase 0.0064 0.0338 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.063 1 1
Schistosoma mansoni uracil phosphoribosyltransferase 0.0064 0.0338 0.0427
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0275 0.3938 0.3726
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0064 0.0338 0.0427
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0298 0.4331 0.4133
Loa Loa (eye worm) hypothetical protein 0.0076 0.0529 1
Toxoplasma gondii hypothetical protein 0.0102 0.0974 0.2472
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0064 0.0338 0.0427
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0275 0.3938 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0089 0.0751 0.0427
Echinococcus granulosus adenine phosphoribosyltransferase 0.0064 0.0338 0.0427
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.063 1 1
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0275 0.3938 1
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0211 0.2837 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0298 0.4331 0.4133
Mycobacterium tuberculosis Conserved hypothetical protein 0.0332 0.4907 1
Giardia lamblia Guanine phosphoribosyltransferase 0.0275 0.3938 1
Giardia lamblia Adenine phosphoribosyltransferase 0.0064 0.0338 0.0781
Trypanosoma brucei mitochondrial DNA polymerase beta 0.063 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0298 0.4331 0.4133
Echinococcus multilocularis adenine phosphoribosyltransferase 0.0064 0.0338 0.0427
Wolbachia endosymbiont of Brugia malayi amidophosphoribosyltransferase 0.0064 0.0338 0.5
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0089 0.0751 0.0427
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0064 0.0338 0.0427
Onchocerca volvulus 0.0275 0.3938 1
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0275 0.3938 1
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0064 0.0338 0.0427
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0275 0.3938 0.7879
Plasmodium vivax orotate phosphoribosyltransferase, putative 0.0064 0.0338 0.0859
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0275 0.3938 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0089 0.0751 0.0427
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0089 0.0751 0.0427
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0275 0.3938 1
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0275 0.3938 1
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0211 0.2837 0.5471
Treponema pallidum hypothetical protein 0.0064 0.0338 0.5
Brugia malayi orotate phosphoribosyltransferase family protein 0.0064 0.0338 0.0859

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.5 uM Glycomer activity determined as growth inhibition of human glioblastoma LN18 cells ChEMBL. 12904064
IC50 (functional) = 17.5 uM Glycomer activity determined as growth inhibition of human glioblastoma LNZ308 cells ChEMBL. 12904064
IC50 (functional) = 25 uM Glycomer activity determined as growth inhibition of human glioblastoma LN18 cells ChEMBL. 12904064
IC50 (functional) = 26 uM Glycomer activity determined as growth inhibition of human glioblastoma LNZ308 cells ChEMBL. 12904064

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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