TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 131.173 | Formula: C6H13NO2
H donors: 3 H acceptors: 2 LogP: -0.4 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H]1NCCC[C@H]1O
InChi: 1S/C6H13NO2/c8-4-5-6(9)2-1-3-7-5/h5-9H,1-4H2/t5-,6+/m0/s1
InChiKey: WRLZCUCTSFUOQY-NTSWFWBYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	UDP-glucose ceramide glucosyltransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	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
Schistosoma japonicum	Ceramide glucosyltransferase, putative	Get druggable targets OG5_129848	All targets in OG5_129848
Echinococcus granulosus	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Echinococcus multilocularis	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
Loa Loa (eye worm)	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
Schistosoma japonicum	ko:K00720 ceramide glucosyltransferase [EC2.4.1.80], putative	Get druggable targets OG5_129848	All targets in OG5_129848
Onchocerca volvulus	Ceramide glucosyltransferase homolog	Get druggable targets OG5_129848	All targets in OG5_129848
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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0302	0.0169	0.0066
Schistosoma mansoni	tyrosine kinase	1.0046	0.9768	0.9765
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0302	0.0169	0.0066
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0302	0.0169	0.0066
Schistosoma mansoni	tyrosine kinase	1.0282	1	1
Schistosoma mansoni	dihydroorotate dehydrogenase	0.6922	0.669	0.6655
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0302	0.0169	0.0066
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.0155	0.0052
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.2703	0.2534	0.2456
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0302	0.0169	0.0066
Loa Loa (eye worm)	TK/FER protein kinase	0.0302	0.0169	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0302	0.0169	0.0066
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0302	0.0169	0.0066
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0288	0.0155	0.7879
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0302	0.0169	0.0066
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0302	0.0169	0.0066
Loa Loa (eye worm)	TK/FER protein kinase	0.0302	0.0169	1
Giardia lamblia	Ceramide glucosyltransferase	0.0131	0	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0302	0.0169	0.0066
Loa Loa (eye worm)	TK/FER protein kinase	0.0302	0.0169	1
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.6922	0.669	1
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.6922	0.669	0.5
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0302	0.0169	0.0066
Loa Loa (eye worm)	SRC-1	0.0302	0.0169	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.2703	0.2534	0.5
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.2703	0.2534	0.5
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.6922	0.669	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0302	0.0169	1
Brugia malayi	Ceramide glucosyltransferase	0.0288	0.0155	0.0078
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.6922	0.669	0.5
Onchocerca volvulus		0.0302	0.0169	1
Brugia malayi	SRC-1	0.0302	0.0169	0.0099
Brugia malayi	Protein kinase domain containing protein	0.0302	0.0169	0.0099
Echinococcus granulosus	tyrosine kinase	0.0302	0.0169	0.0066
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.2703	0.2534	0.2456
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0302	0.0169	0.0066
Echinococcus granulosus	tyrosine protein kinase Blk	0.0302	0.0169	0.0066
Echinococcus multilocularis	tyrosine kinase	0.0302	0.0169	0.0066
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.0155	0.0052
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.2703	0.2534	0.2456
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.2703	0.2534	0.5
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0302	0.0169	0.0066
Brugia malayi	protein-tyrosine kinase	0.0302	0.0169	0.0099
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.2703	0.2534	1
Onchocerca volvulus		0.0302	0.0169	1
Echinococcus granulosus	tyrosine kinase	0.0302	0.0169	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0302	0.0169	1
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.6922	0.669	0.5
Echinococcus multilocularis	tyrosine protein kinase shark	1.0282	1	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0302	0.0169	0.0066
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0302	0.0169	0.0066
Echinococcus multilocularis	ceramide glucosyltransferase	0.0288	0.0155	0.0052
Echinococcus granulosus	c src tyrosine kinase	0.0302	0.0169	0.0066
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.2703	0.2534	0.5
Brugia malayi	Zinc finger, C2H2 type family protein	0.2703	0.2534	0.369
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.2703	0.2534	0.2456
Brugia malayi	Tyrosine-protein kinase abl-1	0.0302	0.0169	0.0099
Schistosoma mansoni	tyrosine kinase	0.0302	0.0169	0.0066
Loa Loa (eye worm)	TK/FER protein kinase	0.0302	0.0169	1
Schistosoma mansoni	tyrosine kinase	0.0302	0.0169	0.0066
Echinococcus granulosus	ceramide glucosyltransferase	0.0288	0.0155	0.0052
Brugia malayi	Protein kinase domain containing protein	0.0302	0.0169	0.0099
Loa Loa (eye worm)	TK/FER protein kinase	0.0302	0.0169	1
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.6922	0.669	0.5
Schistosoma mansoni	tyrosine kinase	0.0302	0.0169	0.0066
Schistosoma mansoni	tyrosine kinase	0.0302	0.0169	0.0066
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0302	0.0169	0.0066
Brugia malayi	Protein kinase domain containing protein	0.0302	0.0169	0.0099
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.6922	0.669	1
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.6922	0.669	1
Echinococcus multilocularis	c src tyrosine kinase	0.0302	0.0169	0.0066
Leishmania major	dihydroorotate dehydrogenase	0.6922	0.669	0.5
Schistosoma mansoni	tyrosine kinase	0.0302	0.0169	0.0066
Brugia malayi	Protein kinase domain containing protein	0.0302	0.0169	0.0099
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0302	0.0169	0.0066
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.6922	0.669	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0302	0.0169	0.0066
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0302	0.0169	0.0066
Onchocerca volvulus		0.0302	0.0169	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0302	0.0169	0.0066
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0302	0.0169	0.0268
Loa Loa (eye worm)	TK protein kinase	0.0302	0.0169	1
Echinococcus granulosus	tyrosine protein kinase Srms	0.0302	0.0169	0.0066
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.6922	0.669	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0302	0.0169	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0302	0.0169	0.0066
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0302	0.0169	0.0066
Onchocerca volvulus		0.0302	0.0169	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0302	0.0169	0.0066
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0302	0.0169	0.0066
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.6922	0.669	0.5
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.2703	0.2534	0.5
Onchocerca volvulus		0.0302	0.0169	1
Brugia malayi	hypothetical protein	0.0302	0.0169	0.0099
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0302	0.0169	0.0066
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0288	0.0155	0.7879
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.2703	0.2534	0.5
Brugia malayi	SH2 domain containing protein	0.0302	0.0169	0.0099
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0302	0.0169	0.0066
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0302	0.0169	0.0066
Plasmodium falciparum	dihydroorotate dehydrogenase	0.6922	0.669	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0302	0.0169	0.0066
Loa Loa (eye worm)	TK/FER protein kinase	0.0302	0.0169	1
Brugia malayi	Protein kinase domain containing protein	0.0302	0.0169	0.0099
Loa Loa (eye worm)	TK/FER protein kinase	0.0302	0.0169	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0302	0.0169	1
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.6922	0.669	0.5
Brugia malayi	SH2 domain containing protein	0.0302	0.0169	0.0099
Loa Loa (eye worm)	TK/ABL protein kinase	0.0302	0.0169	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0302	0.0169	0.0066
Onchocerca volvulus		0.0302	0.0169	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 10 uM	Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner	ChEMBL.	24900342
IC50 (binding)	> 1000 uM	Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis	ChEMBL.	24900342
Inhibition (binding)		Inhibition of glucosylceramide synthase in mouse RAW cells up to 20 uM preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner	ChEMBL.	24900342

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

ChEMBL: CHEMBL2011619

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.

Detailed information for compound 1635750