Detailed information for compound 988715

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 606.643 | Formula: C27H28F6N2O3S2
  • H donors: 2 H acceptors: 2 LogP: 6.59 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCOCC1)/C=C/c1ccc(c(c1C(F)(F)F)C(F)(F)F)Sc1cccc(c1)NC1CC[S+](=C)(CC1)[O-]
  • InChi: 1S/C27H28F6N2O3S2/c1-40(37)15-9-19(10-16-40)34-20-3-2-4-21(17-20)39-22-7-5-18(6-8-23(36)35-11-13-38-14-12-35)24(26(28,29)30)25(22)27(31,32)33/h2-8,17,19,34H,1,9-16H2/b8-6+
  • InChiKey: PZFCKINMYJYVSY-SOFGYWHQSA-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
Homo sapiens integrin, alpha L (antigen CD11A (p180), lymphocyte function-associated antigen 1 Starlite/ChEMBL 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
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0167 0.0519 0.0519
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0167 0.0519 0.5
Brugia malayi RE18450p 0.0167 0.0519 1
Onchocerca volvulus Putative fad oxidoreductase 0.0167 0.0519 0.5
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0167 0.0519 0.5
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0167 0.0519 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0167 0.0519 0.5
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0167 0.0519 0.5
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0167 0.0519 0.5
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0167 0.0519 0.5
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0167 0.0519 0.5
Leishmania major hypothetical protein, conserved 0.0167 0.0519 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0167 0.0519 0.5
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0167 0.0519 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.1999 1 1
Schistosoma mansoni fad oxidoreductase 0.0167 0.0519 0.0519
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0167 0.0519 0.0291
Loa Loa (eye worm) hypothetical protein 0.0167 0.0519 0.0291
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0167 0.0519 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.1832 0.9138 1
Schistosoma mansoni fad oxidoreductase 0.0167 0.0519 0.0519
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0112 0.0236 0.4535
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.1999 1 1
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0167 0.0519 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0167 0.0519 0.5
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0167 0.0519 1
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0167 0.0519 1
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0167 0.0519 0.0519
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0167 0.0519 0.5
Brugia malayi cDNA sequence BC016226 0.0167 0.0519 1
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0167 0.0519 0.5
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0167 0.0519 1
Leishmania major hypothetical protein, conserved 0.0167 0.0519 0.5
Schistosoma mansoni NAD dehydrogenase 0.0167 0.0519 0.0519
Loa Loa (eye worm) hypothetical protein 0.0167 0.0519 0.0291
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0167 0.0519 0.5
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0167 0.0519 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0167 0.0519 0.5
Schistosoma mansoni d-amino acid oxidase 0.1999 1 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0167 0.0519 0.5
Chlamydia trachomatis D-amino acid dehydrogenase 0.0167 0.0519 0.5
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0167 0.0519 0.5
Toxoplasma gondii hypothetical protein 0.0167 0.0519 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.0519 0.0291
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0167 0.0519 0.5
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0167 0.0519 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0167 0.0519 0.5
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0167 0.0519 0.5
Loa Loa (eye worm) integrin alpha pat-2 0.0146 0.0414 0.0183

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 nM Inhibition of recombinant LFA1/ICAM1-IG interaction by time-resolved fluorimetry method ChEMBL. 18778938

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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