Detailed information for compound 1815131

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.648 | Formula: C28H27NO5S2
  • H donors: 0 H acceptors: 4 LogP: 6.31 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)S(=O)(=O)N(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)OCc1cccc(c1)C
  • InChi: 1S/C28H27NO5S2/c1-21-7-15-27(16-8-21)35(30,31)29(36(32,33)28-17-9-22(2)10-18-28)25-11-13-26(14-12-25)34-20-24-6-4-5-23(3)19-24/h4-19H,20H2,1-3H3
  • InChiKey: OOXCFZRITQBDFA-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Cholesteryl ester transfer protein 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
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0096 0.0499 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0096 0.0499 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.106 0.9136 1
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0096 0.0499 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0096 0.0499 0.5
Mycobacterium ulcerans D-amino acid oxidase Aao 0.1156 1 1
Chlamydia trachomatis D-amino acid dehydrogenase 0.0096 0.0499 0.5
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0096 0.0499 0.5
Brugia malayi RE18450p 0.0096 0.0499 1
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0096 0.0499 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0096 0.0499 0.5
Schistosoma mansoni d-amino acid oxidase 0.1156 1 1
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0096 0.0499 0.5
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0096 0.0499 0.5
Toxoplasma gondii hypothetical protein 0.0096 0.0499 0.5
Brugia malayi cDNA sequence BC016226 0.0096 0.0499 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0096 0.0499 0.5
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0096 0.0499 0.5
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0096 0.0499 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.0499 0.0499
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0096 0.0499 0.5
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0096 0.0499 0.0499
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0096 0.0499 1
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0096 0.0499 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0096 0.0499 0.5
Leishmania major hypothetical protein, conserved 0.0096 0.0499 0.5
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0096 0.0499 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.0499 0.0499
Onchocerca volvulus Putative fad oxidoreductase 0.0096 0.0499 1
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0096 0.0499 0.5
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0096 0.0499 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.0499 0.0499
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0096 0.0499 0.5
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0096 0.0499 0.5
Leishmania major hypothetical protein, conserved 0.0096 0.0499 0.5
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0096 0.0499 0.5
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.1156 1 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0096 0.0499 0.5
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0096 0.0499 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0096 0.0499 0.5
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0096 0.0499 0.5
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0096 0.0499 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.4 uM Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer after 1 hr by fluorescence assay ChEMBL. No reference
Inhibition (binding) = 66.9 % Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer at 10 uM after 1 hr by fluorescence assay 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.