Detailed information for compound 1709333

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 665.219 | Formula: C34H33ClN2O6S2
  • H donors: 0 H acceptors: 5 LogP: 5.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)[C@@H]1C[C@H]2[C@@H](CN1S(=O)(=O)c1ccccc1)C(=O)C[C@H](N2S(=O)(=O)c1ccc(cc1)C)c1cccc(c1)Cl
  • InChi: 1S/C34H33ClN2O6S2/c1-23-11-17-29(18-12-23)45(41,42)37-32(25-7-6-8-26(35)19-25)21-34(38)30-22-36(44(39,40)28-9-4-3-5-10-28)31(20-33(30)37)24-13-15-27(43-2)16-14-24/h3-19,30-33H,20-22H2,1-2H3/t30-,31+,32+,33+/m1/s1
  • InChiKey: PTFUANNVOBDOTK-GJBCSVNNSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Herpes simplex virus (type 1 / strain 17) Alpha trans-inducing protein (VP16) Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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
Brugia malayi MH2 domain containing protein 0.0144 0.5167 0.5167
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Mycobacterium ulcerans trehalose synthase TreS 0.0261 1 1
Trichomonas vaginalis starch branching enzyme II, putative 0.0062 0.1769 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.1769 0.1384
Leishmania major hypothetical protein, conserved 0.003 0.0448 0.5
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0062 0.1769 0.1769
Toxoplasma gondii glycosyltransferase 0.0062 0.1769 1
Chlamydia trachomatis glycogen hydrolase 0.0062 0.1769 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0448 0.5
Echinococcus granulosus alpha glucosidase 0.0261 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Mycobacterium tuberculosis Trehalose synthase TreS 0.0261 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0448 0.5
Loa Loa (eye worm) alpha amylase 0.0261 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.5167 0.494
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0062 0.1769 1
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0261 1 1
Trichomonas vaginalis amylase, putative 0.0062 0.1769 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0448 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Schistosoma mansoni alpha-amylase 0.0261 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.5167 0.494
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Trichomonas vaginalis amylase, putative 0.0062 0.1769 0.5
Entamoeba histolytica oligo-1,6-glucosidase, putative 0.0261 1 1
Trichomonas vaginalis amylase, putative 0.0062 0.1769 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0448 0.5
Schistosoma mansoni alpha-amylase 0.0261 1 1
Trichomonas vaginalis amylase, putative 0.0062 0.1769 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0062 0.1769 1
Schistosoma mansoni alpha-amylase 0.0261 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Loa Loa (eye worm) alpha amylase 0.0261 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Schistosoma mansoni alpha-amylase 0.0261 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0062 0.1769 0.5
Schistosoma mansoni alpha-amylase 0.0261 1 1
Brugia malayi hypothetical protein 0.003 0.0448 0.0448
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.1769 0.5
Mycobacterium leprae Putative uncharacterized protein ML2045 0.0261 1 0.5
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas 0.0261 1 1
Toxoplasma gondii Alpha-amylase AMY3, putative 0.0062 0.1769 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0448 0.5
Echinococcus multilocularis alpha glucosidase 0.0261 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0062 0.1769 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 4.507 uM PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 39.841 uM PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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