Detailed information for compound 942915

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.501 | Formula: C23H31FN2O5
  • H donors: 4 H acceptors: 5 LogP: 1.53 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1N(CCCCCOCc2ccc(cc2)c2ccnc(c2)F)C[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C23H31FN2O5/c24-21-12-18(8-9-25-21)17-6-4-16(5-7-17)15-31-11-3-1-2-10-26-13-20(28)23(30)22(29)19(26)14-27/h4-9,12,19-20,22-23,27-30H,1-3,10-11,13-15H2/t19-,20+,22-,23-/m1/s1
  • InChiKey: JTKFISWXXXQDSQ-IRMYBRCSSA-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, acid Starlite/ChEMBL References
Homo sapiens UDP-glucose ceramide glucosyltransferase Starlite/ChEMBL References
Homo sapiens glucosidase, beta (bile acid) 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Candida albicans ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Brugia malayi Ceramide glucosyltransferase 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
Echinococcus multilocularis bile acid beta glucosidase Get druggable targets OG5_130651 All targets in OG5_130651
Onchocerca volvulus Ceramide glucosyltransferase homolog Get druggable targets OG5_129848 All targets in OG5_129848
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130651 All targets in OG5_130651
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum ko:K00720 ceramide glucosyltransferase [EC2.4.1.80], putative Get druggable targets OG5_129848 All targets in OG5_129848
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus non lysosomal glucosylceramidase Get druggable targets OG5_130651 All targets in OG5_130651
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum Non-lysosomal glucosylceramidase, putative 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) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
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
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni bile acid beta-glucosidase-related Get druggable targets OG5_130651 All targets in OG5_130651
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni bile acid beta-glucosidase-related Get druggable targets OG5_130651 All targets in OG5_130651
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Candida albicans 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
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum Ceramide glucosyltransferase, putative Get druggable targets OG5_129848 All targets in OG5_129848
Echinococcus granulosus bile acid beta glucosidase Get druggable targets OG5_130651 All targets in OG5_130651
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum Non-lysosomal glucosylceramidase, putative Get druggable targets OG5_130651 All targets in OG5_130651
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
Loa Loa (eye worm) ceramide glucosyltransferase Get druggable targets OG5_129848 All targets in OG5_129848
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

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
Echinococcus granulosus survival motor neuron protein 1 0.0253 0.2395 0.2526
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.312 1
Giardia lamblia Ceramide glucosyltransferase 0.0131 0.0879 0.5
Schistosoma mansoni ceramide glucosyltransferase 0.0288 0.2826 0.3364
Echinococcus multilocularis ceramide glucosyltransferase 0.0288 0.2826 0.2826
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.193 0.1027
Schistosoma mansoni bile acid beta-glucosidase-related 0.0251 0.2372 0.2823
Loa Loa (eye worm) hypothetical protein 0.0089 0.0365 0.0712
Echinococcus granulosus non lysosomal glucosylceramidase 0.0251 0.2372 0.2497
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.312 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0089 0.0365 0.0435
Echinococcus granulosus bile acid beta glucosidase 0.0251 0.2372 0.2497
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0288 0.2826 0.5166
Schistosoma mansoni bile acid beta-glucosidase-related 0.0251 0.2372 0.2823
Trichomonas vaginalis set domain proteins, putative 0.0254 0.24 0.4573
Onchocerca volvulus 0.0474 0.5128 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.312 0.5783
Loa Loa (eye worm) hypothetical protein 0.0253 0.2395 0.467
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.312 1
Schistosoma mansoni lipoxygenase 0.0088 0.0356 0.0424
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.312 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.312 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.312 0.6084
Brugia malayi hypothetical protein 0.0253 0.2395 0.4262
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.1794 0.3
Brugia malayi hypothetical protein 0.0474 0.5128 1
Schistosoma mansoni microtubule-associated protein tau 0.0739 0.84 1
Echinococcus multilocularis microtubule associated protein 2 0.0739 0.84 0.84
Loa Loa (eye worm) hypothetical protein 0.0474 0.5128 1
Echinococcus multilocularis non lysosomal glucosylceramidase 0.0251 0.2372 0.2372
Brugia malayi Pre-SET motif family protein 0.0223 0.202 0.3474
Chlamydia trachomatis UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase 0.0773 0.8816 0.5
Echinococcus granulosus microtubule associated protein 2 0.0739 0.84 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.193 0.1027
Onchocerca volvulus 0.0254 0.24 0.4273
Echinococcus multilocularis bile acid beta glucosidase 0.0251 0.2372 0.2372
Brugia malayi Ceramide glucosyltransferase 0.0288 0.2826 0.5166
Echinococcus multilocularis survival motor neuron protein 1 0.0253 0.2395 0.2395
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0126 0.0826 0.0826
Loa Loa (eye worm) hypothetical protein 0.017 0.1362 0.2656
Loa Loa (eye worm) ceramide glucosyltransferase 0.0288 0.2826 0.551
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0246 0.231 0.5
Loa Loa (eye worm) hypothetical protein 0.0474 0.5128 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0126 0.0826 0.0573
Echinococcus granulosus ceramide glucosyltransferase 0.0288 0.2826 0.3062
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.312 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0089 0.0365 0.0365
Schistosoma mansoni lipoxygenase 0.0126 0.0826 0.0983
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0223 0.202 0.3938
Schistosoma mansoni ceramide glucosyltransferase 0.0288 0.2826 0.3364

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 nM Inhibition of GBA2 (unknown origin) ChEMBL. 25250725
IC50 (binding) = 150 nM Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide ChEMBL. 25250725
IC50 (binding) = 2 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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