Detailed information for compound 509342

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.415 | Formula: C22H25BrN2O3S
  • H donors: 1 H acceptors: 3 LogP: 4.78 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1C[C@H](C)CN(C1)C(=O)c1cc(Br)ccc1NC(=O)CCC(=O)c1cccs1
  • InChi: 1S/C22H25BrN2O3S/c1-14-10-15(2)13-25(12-14)22(28)17-11-16(23)5-6-18(17)24-21(27)8-7-19(26)20-4-3-9-29-20/h3-6,9,11,14-15H,7-8,10,12-13H2,1-2H3,(H,24,27)/t14-,15+
  • InChiKey: CIYPWPJIJPMGKL-GASCZTMLSA-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
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0169 0.9755 1
Schistosoma mansoni alpha glucosidase 0.0037 0.0496 0.0195
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0496 0.0855
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1496 0.1224
Echinococcus multilocularis jun protein 0.0172 1 1
Brugia malayi hypothetical protein 0.0135 0.7392 0.7299
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0496 0.0855
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.5795 1
Schistosoma mansoni alpha-glucosidase 0.0145 0.8098 1
Schistosoma mansoni 6-phosphofructokinase 0.0113 0.5795 0.7029
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.229 0.1888
Loa Loa (eye worm) hypothetical protein 0.0167 0.9667 0.9906
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.5795 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1496 0.1224
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.003 0 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0496 0.0855
Echinococcus granulosus lysosomal alpha glucosidase 0.0169 0.9755 0.9743
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.5795 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0169 0.9755 0.9747
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.0496 0.0855
Loa Loa (eye worm) 6-phosphofructokinase 0.0113 0.5795 0.5791
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.0496 0.0855
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.9755 0.9743
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0172 1 1
Echinococcus multilocularis 6 phosphofructokinase 0.0113 0.5795 0.5575
Schistosoma mansoni alpha-glucosidase 0.0145 0.8098 1
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.229 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0496 0.2165
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0496 0.0855
Echinococcus granulosus jun protein 0.0172 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1496 0.1193
Schistosoma mansoni 6-phosphofructokinase 0.0113 0.5795 0.7029
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0496 0.0855
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.5795 1
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0113 0.5795 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0496 0.0855
Schistosoma mansoni hypothetical protein 0.014 0.7725 0.9519
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.5795 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0496 0.0157
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.229 0.1888
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0113 0.5795 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.003 0 0.5
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0 0.5
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0113 0.5795 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0496 0.0161
Leishmania major ATP-dependent phosphofructokinase 0.0113 0.5795 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0113 0.5795 1
Schistosoma mansoni jun-related protein 0.014 0.7725 0.9519
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.5795 1
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1496 0.1193
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0496 0.0855
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.229 0.3387
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0 0.5
Brugia malayi 6-phosphofructokinase 0.0113 0.5795 0.5645
Loa Loa (eye worm) 6-phosphofructokinase 0.0113 0.5795 0.5791
Echinococcus granulosus 6 phosphofructokinase 0.0113 0.5795 0.5575
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0172 1 1
Brugia malayi phosphofructokinase 0.0113 0.5795 0.5645
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0496 0.0855
Loa Loa (eye worm) phosphofructokinase 0.0113 0.5795 0.5791
Brugia malayi 6-phosphofructokinase 0.0113 0.5795 0.5645
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.5795 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.003 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.9755 0.9743
Onchocerca volvulus 0.0135 0.7392 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.229 0.251
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.229 0.251
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0113 0.5795 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0113 0.5795 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0496 0.0855

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 4.3 uM Antiviral activity against Hepatitis C virus by replicon assay ChEMBL. 18400495
IC50 (binding) = 0.44 uM Inhibition of HCV NS5b RNA polymerase assessed as [3H]UTP incorporation into RNA ChEMBL. 18400495
Kd (binding) = 0.97 uM Binding affinity to HCV NS5b RNA polymerase by SPR assay ChEMBL. 18400495

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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