Detailed information for compound 445471

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 308.35 | Formula: C15H16O5S
  • H donors: 4 H acceptors: 4 LogP: 1.26 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Sc1cccc2c1c(O)ccc2
  • InChi: 1S/C15H16O5S/c16-9-5-1-3-8-4-2-6-11(12(8)9)21-15-14(19)13(18)10(17)7-20-15/h1-6,10,13-19H,7H2/t10-,13+,14-,15+/m1/s1
  • InChiKey: GVPJSNURUDZVSZ-KAOXEZKKSA-N  

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
Trichomonas vaginalis alpha-L-fucosidase, putative 0.035 0.2669 1
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.1658 0.095
Brugia malayi Glycosyl hydrolases family 31 protein 0.0123 0.0703 0.0657
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0123 0.0703 0.3167
Leishmania major mitochondrial DNA polymerase beta 0.0298 0.2219 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0175 0.1154 0.38
Trypanosoma brucei glycosyl hydrolase-like protein 0.0123 0.0703 0.3167
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.0859 0.3871
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0175 0.1154 0.38
Brugia malayi Amylo-alpha-1,6-glucosidase family protein 0.0132 0.0783 0.0737
Schistosoma mansoni hypothetical protein 0.0095 0.0465 0.0437
Echinococcus multilocularis lysosomal alpha glucosidase 0.1195 1 1
Loa Loa (eye worm) alpha-L-fucosidase 0.0797 0.6549 0.648
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0797 0.6549 0.6256
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0298 0.2219 1
Schistosoma mansoni hypothetical protein 0.017 0.111 0.1117
Trypanosoma cruzi hypothetical protein, conserved 0.0175 0.1154 0.5201
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0175 0.1154 1
Echinococcus granulosus lysosomal alpha glucosidase 0.1195 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0175 0.1154 0.38
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0123 0.0703 0.1953
Trichomonas vaginalis alpha-glucosidase, putative 0.0123 0.0703 0.1953
Mycobacterium ulcerans alpha-L-fucosidase 0.0797 0.6549 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0175 0.1154 0.38
Trichomonas vaginalis alpha-glucosidase, putative 0.0175 0.1154 0.38
Trichomonas vaginalis alpha-glucosidase, putative 0.0123 0.0703 0.1953
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.1658 0.095
Brugia malayi Alpha-L-fucosidase family protein 0.0797 0.6549 0.6532
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0797 0.6549 0.6256
Brugia malayi Glycosyl hydrolases family 31 protein 0.0175 0.1154 0.111
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0175 0.1154 0.0978
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0079 0.0358
Mycobacterium ulcerans arylamine N-acetyltransferase Nat 0.0615 0.4974 0.7163
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0132 0.0783 0.2283
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0123 0.0703 0.3167
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0132 0.0783 0.2283
Trichomonas vaginalis alpha-glucosidase, putative 0.0123 0.0703 0.1953
Echinococcus multilocularis neutral alpha glucosidase AB 0.0175 0.1154 0.0402
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0175 0.1154 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.0859 0.1031
Trichomonas vaginalis alpha-glucosidase, putative 0.0175 0.1154 0.38
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0298 0.2219 1
Schistosoma mansoni alpha-l-fucosidase 0.0797 0.6549 0.6842
Schistosoma mansoni alpha glucosidase 0.0175 0.1154 0.1163
Trypanosoma brucei glucosidase, putative 0.0175 0.1154 0.5201
Entamoeba histolytica glycogen debranching enzyme, putative 0.0132 0.0783 0.1783
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0175 0.1154 0.38
Loa Loa (eye worm) hypothetical protein 0.0233 0.1658 0.1493
Trichomonas vaginalis maltase-glucoamylase, putative 0.0123 0.0703 0.1953
Leishmania major alpha glucosidase II subunit, putative 0.0175 0.1154 0.2977
Echinococcus granulosus neutral alpha glucosidase AB 0.0175 0.1154 0.0402
Trichomonas vaginalis alpha-L-fucosidase, putative 0.035 0.2669 1
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.0123 0.0703 0.0927
Schistosoma mansoni alpha-glucosidase 0.1143 0.9549 1
Giardia lamblia 4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase 0.0132 0.0783 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.1195 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0175 0.1154 0.38
Onchocerca volvulus 0.086 0.7094 1
Toxoplasma gondii Amylo-alpha-1,6-glucosidase 0.0132 0.0783 0.663
Brugia malayi hypothetical protein 0.0233 0.1658 0.1617
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0298 0.2219 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0175 0.1154 0.38
Loa Loa (eye worm) hypothetical protein 0.0123 0.0703 0.0518
Schistosoma mansoni alpha-glucosidase 0.1143 0.9549 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0141 0.0859 0.3871
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0175 0.1154 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.1195 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0123 0.0703 0.1953
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0123 0.0703 0.1953
Trichomonas vaginalis alpha-glucosidase, putative 0.0123 0.0703 0.1953
Loa Loa (eye worm) hypothetical protein 0.0132 0.0783 0.06
Trypanosoma cruzi hypothetical protein, conserved 0.0175 0.1154 0.5201
Mycobacterium tuberculosis Arylamine N-acetyltransferase Nat (arylamine acetylase) 0.0615 0.4974 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (ADMET) = 120 uM Antiproliferative activity against human HFL1 cells after 96 hrs by crystal violet method ChEMBL. 17512203
ED50 (ADMET) = 120 uM Antiproliferative activity against human HFL1 cells after 96 hrs by crystal violet method ChEMBL. 17512203
ED50 (functional) = 225 uM Antiproliferative activity against human T24 cells after 96 hrs by crystal violet method ChEMBL. 17512203
ED50 (functional) = 225 uM Antiproliferative activity against human T24 cells after 96 hrs by crystal violet method ChEMBL. 17512203

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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