Detailed information for compound 1582818

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]1CC(=O)[C@H]2[C@@H](N1S(=O)(=O)c1ccccc1)C[C@H](N(C2)S(=O)(=O)c1ccc(cc1)C)c1cccc(c1)Cl
  • InChi: 1S/C34H33ClN2O6S2/c1-23-11-17-29(18-12-23)44(39,40)36-22-30-33(20-31(36)25-7-6-8-26(35)19-25)37(45(41,42)28-9-4-3-5-10-28)32(21-34(30)38)24-13-15-27(43-2)16-14-24/h3-19,30-33H,20-22H2,1-2H3/t30-,31+,32+,33+/m1/s1
  • InChiKey: UNNRIVYSQGCJLQ-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
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Schistosoma mansoni alpha-amylase 0.0261 1 1
Mycobacterium ulcerans trehalose synthase TreS 0.0261 1 1
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0062 0.1769 0.5
Schistosoma mansoni alpha-amylase 0.0261 1 1
Trichomonas vaginalis amylase, putative 0.0062 0.1769 0.5
Mycobacterium tuberculosis Trehalose synthase TreS 0.0261 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1769 0.1384
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.1769 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0261 1 1
Chlamydia trachomatis glycogen hydrolase 0.0062 0.1769 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0448 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0448 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0448 0.5
Trichomonas vaginalis starch branching enzyme II, putative 0.0062 0.1769 0.5
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0062 0.1769 0.1769
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
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0448 0.5
Toxoplasma gondii Alpha-amylase AMY3, putative 0.0062 0.1769 1
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0062 0.1769 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.5167 0.494
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0062 0.1769 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0448 0.5
Schistosoma mansoni alpha-amylase 0.0261 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Trichomonas vaginalis 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
Brugia malayi hypothetical protein 0.003 0.0448 0.0448
Echinococcus multilocularis alpha glucosidase 0.0261 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0448 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Echinococcus granulosus alpha glucosidase 0.0261 1 1
Schistosoma mansoni alpha-amylase 0.0261 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Mycobacterium leprae Putative uncharacterized protein ML2045 0.0261 1 0.5
Trichomonas vaginalis amylase, putative 0.0062 0.1769 0.5
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0062 0.1769 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5
Loa Loa (eye worm) alpha amylase 0.0261 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0448 0.5
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas 0.0261 1 1
Entamoeba histolytica oligo-1,6-glucosidase, putative 0.0261 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.5167 0.494
Trichomonas vaginalis amylase, putative 0.0062 0.1769 0.5
Toxoplasma gondii glycosyltransferase 0.0062 0.1769 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.1769 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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