Detailed information for compound 806742

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.982 | Formula: C24H22ClN5O2S
  • H donors: 0 H acceptors: 3 LogP: 4.16 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C24H22ClN5O2S/c1-29(13-18-5-6-21-22(11-18)32-16-31-21)14-23-27-28-24(33-15-17-7-9-26-10-8-17)30(23)20-4-2-3-19(25)12-20/h2-12H,13-16H2,1H3
  • InChiKey: YXDFTNNPFBJUDQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1467 0.788 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0192 0.0601 0.059
Trichomonas vaginalis malate dehydrogenase, putative 0.0192 0.0601 0.0648
Schistosoma mansoni microtubule-associated protein tau 0.0744 0.3753 0.4225
Trichomonas vaginalis glucosylceramidase, putative 0.0791 0.402 1
Schistosoma mansoni alpha glucosidase 0.0388 0.1717 0.1933
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0794 0.4034 0.6229
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.1467 0.788 0.5
Entamoeba histolytica malate dehydrogenase, putative 0.0192 0.0601 0.0021
Schistosoma mansoni hypothetical protein 0.0089 0.0012 0.0014
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0192 0.0601 0.0021
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1467 0.788 0.5
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0791 0.402 0.4013
Trichomonas vaginalis maltase-glucoamylase, putative 0.0192 0.0599 0.0642
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0192 0.0601 0.0648
Brugia malayi Ceramide glucosyltransferase 0.0794 0.4034 0.4027
Onchocerca volvulus Glucosylceramidase homolog 0.0519 0.2467 0.3387
Echinococcus granulosus lysosomal alpha glucosidase 0.1838 1 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0791 0.402 0.4013
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0388 0.1717 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0388 0.1717 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0192 0.0601 0.0648
Trichomonas vaginalis glucosylceramidase, putative 0.0519 0.2467 0.5751
Brugia malayi Glycosyl hydrolases family 31 protein 0.0192 0.0599 0.0587
Loa Loa (eye worm) hypothetical protein 0.0564 0.2724 0.2715
Schistosoma mansoni hypothetical protein 0.0089 0.0012 0.0014
Trichomonas vaginalis malate dehydrogenase, putative 0.0192 0.0601 0.0648
Trichomonas vaginalis malate dehydrogenase, putative 0.0192 0.0601 0.0648
Echinococcus multilocularis expressed protein 0.0403 0.1801 0.1791
Trichomonas vaginalis alpha-glucosidase, putative 0.0192 0.0599 0.0642
Trichomonas vaginalis alpha-glucosidase, putative 0.0388 0.1717 0.3701
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0192 0.0599 0.0642
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.1838 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0192 0.0601 0.0648
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1467 0.788 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.1467 0.788 1
Echinococcus granulosus non lysosomal glucosylceramidase 0.0836 0.4275 0.4268
Trichomonas vaginalis glucosylceramidase, putative 0.0519 0.2467 0.5751
Trichomonas vaginalis glucosylceramidase, putative 0.0791 0.402 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0192 0.0601 0.0648
Schistosoma mansoni bile acid beta-glucosidase-related 0.0836 0.4275 0.4814
Loa Loa (eye worm) ceramide glucosyltransferase 0.0794 0.4034 0.4027
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0388 0.1717 0.3701
Trypanosoma brucei glycosyl hydrolase-like protein 0.0192 0.0599 0.3488
Trichomonas vaginalis malate dehydrogenase, putative 0.0192 0.0601 0.0648
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0388 0.1717 0.3701
Echinococcus multilocularis non lysosomal glucosylceramidase 0.0836 0.4275 0.4268
Schistosoma mansoni ceramide glucosyltransferase 0.0794 0.4034 0.4542
Trichomonas vaginalis sucrase-isomaltase, putative 0.0388 0.1717 0.3701
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0089 0.0012 0.0014
Trichomonas vaginalis alpha-glucosidase, putative 0.0388 0.1717 0.3701
Trichomonas vaginalis glucosylceramidase, putative 0.0547 0.2626 0.6187
Echinococcus granulosus expressed protein 0.0403 0.1801 0.1791
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1467 0.788 1
Leishmania major alpha glucosidase II subunit, putative 0.0388 0.1717 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0388 0.1717 0.3701
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0192 0.0601 0.0648
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0192 0.0601 0.0648
Leishmania major cytosolic malate dehydrogenase 0.0192 0.0601 0.0021
Schistosoma mansoni bile acid beta-glucosidase-related 0.0836 0.4275 0.4814
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0192 0.0601 0.0021
Trichomonas vaginalis malate dehydrogenase, putative 0.0192 0.0601 0.0648
Trichomonas vaginalis glucosylceramidase, putative 0.0791 0.402 1
Schistosoma mansoni alpha-glucosidase 0.1643 0.8882 1
Trichomonas vaginalis glucosylceramidase, putative 0.0519 0.2467 0.5751
Schistosoma mansoni hypothetical protein 0.0089 0.0012 0.0014
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0388 0.1717 0.1707
Trichomonas vaginalis glucosylceramidase, putative 0.0519 0.2467 0.5751
Trichomonas vaginalis malate dehydrogenase, putative 0.0192 0.0601 0.0648
Echinococcus multilocularis lysosomal alpha glucosidase 0.1838 1 1
Schistosoma mansoni malate dehydrogenase 0.0192 0.0601 0.0677
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0353 0.1517 1
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0192 0.0601 0.0021
Schistosoma mansoni malate dehydrogenase 0.0192 0.0601 0.0677
Trypanosoma cruzi hypothetical protein, conserved 0.0388 0.1717 1
Schistosoma mansoni apoptosis regulator bax 0.0089 0.0012 0.0014
Echinococcus multilocularis lysosomal alpha glucosidase 0.1838 1 1
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.1467 0.788 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0388 0.1717 0.3701
Trichomonas vaginalis alpha-glucosidase, putative 0.0192 0.0599 0.0642
Trichomonas vaginalis glucosylceramidase, putative 0.0791 0.402 1
Echinococcus multilocularis ceramide glucosyltransferase 0.0794 0.4034 0.4027
Echinococcus granulosus ceramide glucosyltransferase 0.0794 0.4034 0.4027
Schistosoma mansoni ceramide glucosyltransferase 0.0794 0.4034 0.4542
Trichomonas vaginalis alpha-glucosidase, putative 0.0192 0.0599 0.0642
Trichomonas vaginalis glucosylceramidase, putative 0.0547 0.2626 0.6187
Trichomonas vaginalis alpha-glucosidase, putative 0.0388 0.1717 0.3701
Trichomonas vaginalis malate dehydrogenase, putative 0.0192 0.0601 0.0648
Trichomonas vaginalis glucosylceramidase, putative 0.0519 0.2467 0.5751
Loa Loa (eye worm) malate dehydrogenase 0.0192 0.0601 0.059
Loa Loa (eye worm) hypothetical protein 0.0192 0.0599 0.0587
Schistosoma mansoni alpha-glucosidase 0.1643 0.8882 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0388 0.1717 0.1707
Echinococcus multilocularis bile acid beta glucosidase 0.0836 0.4275 0.4268
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1467 0.788 0.5
Echinococcus granulosus bile acid beta glucosidase 0.0836 0.4275 0.4268
Trypanosoma brucei cytosolic malate dehydrogenase 0.0192 0.0601 0.3502
Echinococcus granulosus microtubule associated protein 2 0.0744 0.3753 0.3745
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0192 0.0599 0.0642
Trichomonas vaginalis glucosylceramidase, putative 0.0519 0.2467 0.5751
Trichomonas vaginalis alpha-glucosidase, putative 0.0388 0.1717 0.3701
Trichomonas vaginalis glucosylceramidase, putative 0.0791 0.402 1
Echinococcus multilocularis microtubule associated protein 2 0.0744 0.3753 0.3745
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0192 0.0601 0.059
Trichomonas vaginalis alpha-glucosidase, putative 0.0192 0.0599 0.0642
Echinococcus granulosus cytosolic malate dehydrogenase 0.0192 0.0601 0.059
Trichomonas vaginalis glucosylceramidase, putative 0.0519 0.2467 0.5751
Trichomonas vaginalis malate dehydrogenase, putative 0.0192 0.0601 0.0648
Trichomonas vaginalis glucosylceramidase, putative 0.0791 0.402 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0192 0.0601 0.0648
Giardia lamblia Ceramide glucosyltransferase 0.036 0.1557 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0192 0.0601 0.059
Onchocerca volvulus 0.1158 0.6114 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0388 0.1717 0.1707
Trypanosoma brucei glucosidase, putative 0.0388 0.1717 1
Trypanosoma cruzi hypothetical protein, conserved 0.0388 0.1717 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0192 0.0599 0.0642
Echinococcus granulosus neutral alpha glucosidase AB 0.0388 0.1717 0.1707
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0192 0.0601 0.059

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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