Detailed information for compound 942110

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.548 | Formula: C22H38N2O5
  • H donors: 5 H acceptors: 5 LogP: 1.11 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1N(CCCCCC(=O)NC23CC4CC(C3)CC(C2)C4)C[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C22H38N2O5/c25-13-17-20(28)21(29)18(26)12-24(17)5-3-1-2-4-19(27)23-22-9-14-6-15(10-22)8-16(7-14)11-22/h14-18,20-21,25-26,28-29H,1-13H2,(H,23,27)/t14?,15?,16?,17-,18-,20+,21+,22?/m0/s1
  • InChiKey: XWORIPUWULNBFL-ZCRDLLLKSA-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
Homo sapiens glucosidase, beta (bile acid) 2 Starlite/ChEMBL References
Homo sapiens UDP-glucose ceramide glucosyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Ceramide glucosyltransferase homolog Get druggable targets OG5_129848 All targets in OG5_129848
Schistosoma japonicum Non-lysosomal glucosylceramidase, putative Get druggable targets OG5_130651 All targets in OG5_130651
Echinococcus granulosus ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Schistosoma japonicum Non-lysosomal glucosylceramidase, putative Get druggable targets OG5_130651 All targets in OG5_130651
Candida albicans ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Schistosoma japonicum ko:K00720 ceramide glucosyltransferase [EC2.4.1.80], putative Get druggable targets OG5_129848 All targets in OG5_129848
Schistosoma mansoni bile acid beta-glucosidase-related Get druggable targets OG5_130651 All targets in OG5_130651
Echinococcus multilocularis ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Schistosoma mansoni ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Echinococcus multilocularis bile acid beta glucosidase Get druggable targets OG5_130651 All targets in OG5_130651
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130651 All targets in OG5_130651
Schistosoma mansoni ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Loa Loa (eye worm) ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Echinococcus granulosus non lysosomal glucosylceramidase Get druggable targets OG5_130651 All targets in OG5_130651
Echinococcus granulosus bile acid beta glucosidase Get druggable targets OG5_130651 All targets in OG5_130651
Schistosoma japonicum Non-lysosomal glucosylceramidase, putative Get druggable targets OG5_130651 All targets in OG5_130651
Candida albicans ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Schistosoma japonicum Ceramide glucosyltransferase, putative Get druggable targets OG5_129848 All targets in OG5_129848
Echinococcus multilocularis non lysosomal glucosylceramidase Get druggable targets OG5_130651 All targets in OG5_130651
Schistosoma mansoni bile acid beta-glucosidase-related Get druggable targets OG5_130651 All targets in OG5_130651
Brugia malayi Ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848

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) ceramide glucosyltransferase 0.0288 0.7287 0.7287
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0332 1 1
Loa Loa (eye worm) hypothetical protein 0.0332 1 1
Schistosoma mansoni ceramide glucosyltransferase 0.0288 0.7287 0.4544
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.8753 0.8753
Giardia lamblia Sodium/hydrogen exchanger 3 0.0332 1 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.8753 1
Schistosoma mansoni ceramide glucosyltransferase 0.0288 0.7287 0.4544
Loa Loa (eye worm) hypothetical protein 0.0332 1 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.8753 0.5402
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0332 1 1
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0332 1 1
Echinococcus granulosus sodium:hydrogen exchanger 0.0332 1 1
Loa Loa (eye worm) sodium/hydrogen exchanger 0.0332 1 1
Loa Loa (eye worm) NHE-3 0.0332 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.283 0.1027
Schistosoma mansoni sodium/hydrogen exchanger 2 (nhe2) 0.0332 1 1
Echinococcus multilocularis ceramide glucosyltransferase 0.0288 0.7287 0.4544
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0332 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.8753 1
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0332 1 1
Schistosoma mansoni sodium/hydrogen exchanger 0.0332 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.8753 1
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0332 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.8753 1
Echinococcus granulosus ceramide glucosyltransferase 0.0288 0.7287 0.4544
Echinococcus granulosus sodium:hydrogen exchanger 2 (nhe2) 0.0269 0.6101 0.2159
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0288 0.7287 0.6544
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0269 0.6101 0.2159
Loa Loa (eye worm) hypothetical protein 0.0332 1 1
Loa Loa (eye worm) sodium/hydrogen exchanger 3 family protein 0.0332 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0332 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 0.0332 1 1
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0332 1 1
Echinococcus granulosus sodium:hydrogen exchanger 0.0332 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.283 0.1027
Echinococcus multilocularis sodium:hydrogen exchanger 0.0332 1 1
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0332 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.8753 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.8753 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM Inhibition of GBA2 (unknown origin) ChEMBL. 25250725
IC50 (binding) = 400 nM Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide ChEMBL. 25250725
IC50 (binding) = 40 uM Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry ChEMBL. 25250725

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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