Detailed information for compound 211442

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 647.715 | Formula: C35H41N3O9
  • H donors: 3 H acceptors: 5 LogP: 5.4 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC1COC2C1CCO2)O)COc1c(C)cc(cc1C)[N+](=O)[O-]
  • InChi: 1S/C35H41N3O9/c1-22-15-27(38(42)43)16-23(2)33(22)45-21-32(40)36-26(17-24-9-5-3-6-10-24)19-30(39)29(18-25-11-7-4-8-12-25)37-35(41)47-31-20-46-34-28(31)13-14-44-34/h3-12,15-16,26,28-31,34,39H,13-14,17-21H2,1-2H3,(H,36,40)(H,37,41)/t26-,28?,29-,30-,31?,34?/m0/s1
  • InChiKey: JINKISLXVHISGQ-ZWLZBKFXSA-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
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0029 0.0043 0.5
Echinococcus granulosus apoptotic protease activating factor 1 0.0125 0.1728 1
Trypanosoma brucei RNA helicase, putative 0.0093 0.117 0.117
Onchocerca volvulus Cell death protein 3 homolog 0.0125 0.1728 0.5
Loa Loa (eye worm) 6-phosphofructokinase 0.0109 0.1445 0.8232
Toxoplasma gondii 6-phosphofructokinase 0.0029 0.0043 0.5
Toxoplasma gondii phosphofructokinase PFKII 0.0029 0.0043 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.1445 1
Schistosoma mansoni hypothetical protein 0.0093 0.117 0.6516
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0109 0.1445 0.5
Trypanosoma brucei pteridine reductase 1 0.0594 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0405 0.174
Schistosoma mansoni hypothetical protein 0.0125 0.1728 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0405 0.174
Schistosoma mansoni hypothetical protein 0.0099 0.1266 0.7115
Loa Loa (eye worm) phosphofructokinase 0.0109 0.1445 0.8232
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.1445 1
Brugia malayi 6-phosphofructokinase 0.0109 0.1445 0.8232
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.0043 0.5
Mycobacterium ulcerans 6-phosphofructokinase 0.0109 0.1445 0.5
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0043 0.5
Brugia malayi Cell death protein 3 precursor 0.0125 0.1728 1
Brugia malayi hypothetical protein 0.0125 0.1728 1
Schistosoma mansoni caspase-7 (C14 family) 0.0125 0.1728 1
Onchocerca volvulus 0.0125 0.1728 0.5
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0043 0.5
Echinococcus multilocularis caspase 2 0.0125 0.1728 1
Echinococcus granulosus caspase 2 0.0125 0.1728 1
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.1445 1
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.1445 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0109 0.1445 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0405 0.174
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.1445 1
Brugia malayi 6-phosphofructokinase 0.0109 0.1445 0.8232
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0043 0.5
Loa Loa (eye worm) 6-phosphofructokinase 0.0109 0.1445 0.8232
Loa Loa (eye worm) hypothetical protein 0.0125 0.1728 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0109 0.1445 1
Schistosoma mansoni 6-phosphofructokinase 0.0109 0.1445 0.8232
Schistosoma mansoni 6-phosphofructokinase 0.0109 0.1445 0.8232
Echinococcus multilocularis apoptotic protease activating factor 1 0.0125 0.1728 1
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0109 0.1445 0.5
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0029 0.0043 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.1445 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0405 0.174
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0109 0.1445 0.1445
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0043 0.5
Brugia malayi phosphofructokinase 0.0109 0.1445 0.8232
Loa Loa (eye worm) hypothetical protein 0.0125 0.1728 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.0043 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.1445 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.927 uM Antiviral activity was tested in absence of human serum in MT-4 cells (in vitro) ChEMBL. 14552751
EC50 (functional) = 8.111 uM Antiviral activity was tested in presence of 50% human serum in MT-4 cells (in vitro) ChEMBL. 14552751
Inhibition (binding) = 53 % Inhibitory activity against HIV protease at a compound concentration of 0.5 nM in MT-4 cells ChEMBL. 14552751
Inhibition (binding) = 53 % Inhibitory activity against HIV protease at a compound concentration of 0.5 nM in MT-4 cells ChEMBL. 14552751

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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