Detailed information for compound 1814127

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.799 | Formula: C20H16ClNO3
  • H donors: 0 H acceptors: 2 LogP: 4.86 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1/C=C/C(=O)c1cc2ccccc2nc1Cl
  • InChi: 1S/C20H16ClNO3/c1-24-15-9-7-13(19(12-15)25-2)8-10-18(23)16-11-14-5-3-4-6-17(14)22-20(16)21/h3-12H,1-2H3/b10-8+
  • InChiKey: FXZCJISYKZVTKI-CSKARUKUSA-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
Plasmodium falciparum cysteine proteinase falcipain 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum cysteine proteinase falcipain 1 Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium vivax unspecified product Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium berghei berghepain-1 Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium yoelii cysteine proteinase precursor Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium vivax unspecified product Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium vivax vivapain-1 Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium knowlesi knowpain-1 Get druggable targets OG5_141501 All targets in OG5_141501

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii cathepsin B cysteine proteinase falcipain 1 569 aa 516 aa 20.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0154 0.0169 0.5
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0154 0.0169 0.5
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0154 0.0169 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0154 0.0169 0.5
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0154 0.0169 0.5
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.1852 1 1
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0154 0.0169 0.5
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0154 0.0169 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0154 0.0169 0.5
Toxoplasma gondii hypothetical protein 0.0154 0.0169 0.5
Onchocerca volvulus Putative fad oxidoreductase 0.0154 0.0169 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0154 0.0169 0.5
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0154 0.0169 0.5
Leishmania major hypothetical protein, conserved 0.0154 0.0169 0.5
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0154 0.0169 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0154 0.0169 0.5
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0154 0.0169 0.5
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0154 0.0169 0.5
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0154 0.0169 0.5
Chlamydia trachomatis D-amino acid dehydrogenase 0.0154 0.0169 0.5
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0154 0.0169 1
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0154 0.0169 0.5
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0154 0.0169 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0154 0.0169 0.5
Plasmodium vivax unspecified product 0.0134 0.0052 0.3063
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0154 0.0169 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0154 0.0169 0.5
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0154 0.0169 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0154 0.0169 0.5
Mycobacterium ulcerans D-amino acid oxidase Aao 0.1852 1 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0154 0.0169 0.5
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0154 0.0169 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0154 0.0169 0.5
Schistosoma mansoni d-amino acid oxidase 0.1852 1 1
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0154 0.0169 0.5
Plasmodium vivax vivapain-1 0.0134 0.0052 0.3063
Brugia malayi RE18450p 0.0154 0.0169 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.1697 0.9106 1
Brugia malayi cDNA sequence BC016226 0.0154 0.0169 0.5
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0154 0.0169 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 Inhibition of Plasmodium falciparum W2 cysteine protease ChEMBL. No reference
IC50 (binding) = 1 uM Inhibition of Plasmodium falciparum W2 cysteine protease 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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