Detailed information for compound 1774783

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.644 | Formula: C31H38N2O5
  • H donors: 5 H acceptors: 5 LogP: 3.16 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1N(CCCCNC(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C31H38N2O5/c34-22-26-29(37)30(38)27(35)21-33(26)19-11-10-18-32-28(36)20-31(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-17,26-27,29-30,34-35,37-38H,10-11,18-22H2,(H,32,36)/t26-,27+,29-,30-/m1/s1
  • InChiKey: QDXHUVWMIIQUEJ-RGTFROLJSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423

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 glucosylceramidase, putative 0.0312 0.0373 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2748 0.9817 0.9706
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2795 1 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2795 1 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2748 0.9817 0.9706
Loa Loa (eye worm) hypothetical protein 0.1602 0.5376 0.5197
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2795 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0373 1
Mycobacterium ulcerans hypothetical protein 0.165 0.5559 0.5
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.0373 0.5
Giardia lamblia Hypothetical protein 0.165 0.5559 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.165 0.5559 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2748 0.9817 0.9706
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2795 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.165 0.5559 0.5
Schistosoma mansoni 6-phosphofructokinase 0.2795 1 0.5
Giardia lamblia Hypothetical protein 0.165 0.5559 0.5
Onchocerca volvulus 0.2795 1 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2795 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0373 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2748 0.9817 0.9706
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0373 1
Loa Loa (eye worm) hypothetical protein 0.2748 0.9817 0.981
Loa Loa (eye worm) hypothetical protein 0.2795 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0373 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0373 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 60 % Induction of alpha-glucosidase in human GM00372 cells using 4-methylumbelliferyl alpha-D-glucoside as substrate at <6.25 uM after 4 days by fluorescence spectrophotometry relative to untreated control ChEMBL. 23880081
FC (binding) = 1.8 Induction of beta-glucocerebrosidase N370S mutant in human GM00372 cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate at 625 nM by fluorescence spectrophotometry relative to untreated control ChEMBL. 23880081
Inhibition (binding) Inhibition of human beta-glucocerebrosidase at 20 uM by fluorescence spectrophotometry ChEMBL. 23880081
Ki (binding) = 0.4 uM Competitive inhibition of human beta-glucocerebrosidase by Lineweaver-Burk double reciprocal plot method ChEMBL. 23880081

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.