Detailed information for compound 931329

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.508 | Formula: C27H27NO3
  • H donors: 0 H acceptors: 1 LogP: 5.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1oc2cc(OCCN3CCC(CC3)Cc3ccccc3)ccc2c2c1cccc2
  • InChi: 1S/C27H27NO3/c29-27-25-9-5-4-8-23(25)24-11-10-22(19-26(24)31-27)30-17-16-28-14-12-21(13-15-28)18-20-6-2-1-3-7-20/h1-11,19,21H,12-18H2
  • InChiKey: UOZWFKWFCFYMHT-UHFFFAOYSA-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
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0258 0.4478 1
Plasmodium falciparum DNA-directed RNA polymerase II subunit RPB2, putative 0.0028 0.0181 0.062
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.2987 0.6531
Loa Loa (eye worm) RNA polymerase III 128kD subunit-PA 0.0028 0.0181 0.0217
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0338 0.4088
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.0028 0.0181 0.2002
Toxoplasma gondii DNA-directed RNA polymerase III RPC2 0.0028 0.0181 0.2002
Toxoplasma gondii DNA-directed RNA polymerase II RPB2 0.0028 0.0181 0.2002
Schistosoma mansoni inositol monophosphatase 0.0037 0.0338 0.4088
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.2817 0.6134
Trichomonas vaginalis glucosylceramidase, putative 0.0258 0.4478 1
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0338 0.2609
Plasmodium falciparum DNA-directed RNA polymerase subunit beta, putative 0.015 0.2461 1
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT) 0.0552 1 1
Loa Loa (eye worm) inositol-1 0.0037 0.0338 0.0574
Giardia lamblia DNA-directed RNA polymerase RPB2 0.0028 0.0181 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0338 1
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.2817 0.6134
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.2817 0.6134
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0783 0.046
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0338 1
Trypanosoma cruzi RNA polymerase I second largest subunit, putative 0.002 0.003 0.0901
Leishmania major DNA-directed RNA polymerase polypeptide, putative 0.0028 0.0181 0.2002
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0783 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0338 0.4088
Giardia lamblia DNA-directed RNA polymerase subunit B 0.0028 0.0181 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0783 1
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.2987 0.6531
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0783 1
Trichomonas vaginalis glucosylceramidase, putative 0.0258 0.4478 1
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.0028 0.0181 0.2002
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0783 0.2704
Treponema pallidum DNA-directed RNA polymerase subunit beta 0.0552 1 0.5
Plasmodium vivax DNA-directed RNA polymerase III subunit, putative 0.0028 0.0181 1
Trypanosoma brucei DNA-directed RNA polymerase II subunit 2, putative 0.0028 0.0181 0.4897
Trichomonas vaginalis glucosylceramidase, putative 0.0258 0.4478 1
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta 0.0552 1 1
Trypanosoma brucei DNA-directed RNA polymerase III, putative 0.0028 0.0181 0.4897
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.2817 0.6134
Trichomonas vaginalis glucosylceramidase, putative 0.0258 0.4478 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0783 0.046
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.2817 0.6134
Trichomonas vaginalis glucosylceramidase, putative 0.0258 0.4478 1
Schistosoma mansoni inositol monophosphatase 0.0037 0.0338 0.4088
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0338 0.2609
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0338 0.0365
Plasmodium vivax DNA-directed RNA polymerase II subunit RPB2, putative 0.0028 0.0181 1
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0783 1
Schistosoma mansoni DNA-directed rna polymerase II subunit 0.0028 0.0181 0.2002
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0338 1
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit beta/beta' 0.0552 1 1
Mycobacterium tuberculosis DNA-directed RNA polymerase (beta chain) RpoB (transcriptase beta chain) (RNA polymerase beta subunit) 0.0135 0.2179 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0338 0.0365
Brugia malayi Inositol-1 0.0037 0.0338 0.0365
Onchocerca volvulus Glucosylceramidase homolog 0.0169 0.2817 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0338 1
Trichomonas vaginalis glucosylceramidase, putative 0.0258 0.4478 1
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0783 1
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.2817 0.6134
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0783 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0258 0.4478 1
Plasmodium falciparum DNA-directed RNA polymerase III subunit RPC2, putative 0.0028 0.0181 0.062
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.2817 0.6134
Loa Loa (eye worm) DNA-directed RNA polymerase II second largest subunit 0.0028 0.0181 0.0217
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0783 0.046
Trypanosoma cruzi DNA-directed RNA polymerase III, putative 0.0028 0.0181 0.5356
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0338 0.0365

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 uM Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method ChEMBL. 25189690
IC50 (binding) > 40 uM Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method ChEMBL. 25189690

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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