TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 363.534 | Formula: C22H37NO3
H donors: 2 H acceptors: 2 LogP: 3.61 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1[C@@H](O)C=CCN1CCCCCOCC12CC3CC(C2)CC(C1)C3
InChi: 1S/C22H37NO3/c24-15-20-21(25)5-4-7-23(20)6-2-1-3-8-26-16-22-12-17-9-18(13-22)11-19(10-17)14-22/h4-5,17-21,24-25H,1-3,6-16H2/t17?,18?,19?,20-,21-,22?/m0/s1
InChiKey: QZLWXAZGLFTHHX-URANKQGBSA-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
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
Brugia malayi	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
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
Schistosoma japonicum	Non-lysosomal glucosylceramidase, putative	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
Schistosoma mansoni	bile acid beta-glucosidase-related	Get druggable targets OG5_130651	All targets in OG5_130651
Loa Loa (eye worm)	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
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
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
Schistosoma japonicum	Ceramide glucosyltransferase, putative	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 multilocularis	non lysosomal glucosylceramidase	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	bile acid beta-glucosidase-related	Get druggable targets OG5_130651	All targets in OG5_130651
Schistosoma japonicum	ko:K00720 ceramide glucosyltransferase [EC2.4.1.80], putative	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
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

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
Onchocerca volvulus		0.0778	0.2723	1
Mycobacterium ulcerans	integral membrane transport protein	0.0778	0.2723	0.5
Trichomonas vaginalis	AGC family protein kinase	0.2507	1	1
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0926	0.3349	1
Echinococcus multilocularis	nervana 2	0.1511	0.5809	0.8281
Schistosoma mansoni	serine/threonine protein kinase	0.0931	0.3369	0.4468
Giardia lamblia	Sugar-proton symporter	0.0778	0.2723	0.4621
Brugia malayi	hypothetical protein	0.0778	0.2723	0.265
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0288	0.0663	0.2034
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0911	0.3284	0.077
Entamoeba histolytica	protein kinase, putative	0.2442	0.9727	0.9589
Echinococcus multilocularis	ceramide glucosyltransferase	0.0288	0.0663	0.0241
Onchocerca volvulus		0.0778	0.2723	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0931	0.3369	0.3302
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0931	0.3369	0.4468
Echinococcus granulosus	protein kinase c epsilon type	0.0931	0.3369	0.333
Schistosoma mansoni	serine/threonine protein kinase	0.0931	0.3369	0.4468
Brugia malayi	p70 ribosomal S6 kinase beta	0.2442	0.9727	0.9724
Echinococcus granulosus	protein kinase c iota type	0.0931	0.3369	0.333
Giardia lamblia	Kinase, AGC PKA	0.1531	0.5894	1
Mycobacterium tuberculosis	Probable dicarboxylic acid transport integral membrane protein KgtP (dicarboxylate transporter)	0.0778	0.2723	0.5
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0931	0.3369	0.3302
Schistosoma mansoni	serine/threonine protein kinase	0.0931	0.3369	0.4468
Entamoeba histolytica	protein kinase, putative	0.2507	1	1
Echinococcus multilocularis	rac serine:threonine kinase	0.1596	0.6166	0.8839
Schistosoma mansoni	glucose transport protein	0.0778	0.2723	0.3461
Echinococcus multilocularis	nervana 2	0.1511	0.5809	0.8281
Brugia malayi	protein kinase C II.	0.0931	0.3369	0.3302
Brugia malayi	Hr1 repeat family protein	0.0931	0.3369	0.3302
Onchocerca volvulus		0.0778	0.2723	1
Onchocerca volvulus		0.0778	0.2723	1
Onchocerca volvulus		0.0778	0.2723	1
Schistosoma mansoni	glucose transport protein	0.0778	0.2723	0.3461
Onchocerca volvulus		0.0778	0.2723	1
Schistosoma mansoni	sugar transporter	0.0778	0.2723	0.3461
Onchocerca volvulus	Putative transporter	0.0778	0.2723	1
Onchocerca volvulus		0.0778	0.2723	1
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0778	0.2723	0.265
Echinococcus granulosus	solute carrier family 22	0.0778	0.2723	0.2579
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0931	0.3369	0.4468
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0931	0.3369	0.4468
Trichomonas vaginalis	AGC family protein kinase	0.0931	0.3369	0.0887
Echinococcus granulosus	NDR protein kinase	0.0931	0.3369	0.333
Onchocerca volvulus		0.0778	0.2723	1
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Echinococcus multilocularis	solute carrier family 22	0.0778	0.2723	0.3461
Brugia malayi	hypothetical protein	0.0163	0.0137	0.0037
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.1772	0.691	0.7453
Onchocerca volvulus		0.0778	0.2723	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0931	0.3369	0.3302
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.2442	0.9727	0.9724
Brugia malayi	Sugar transporter family protein	0.0778	0.2723	0.265
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0931	0.3369	0.333
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.1531	0.5894	0.9208
Brugia malayi	major facilitator superfamily protein	0.0778	0.2723	0.265
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0931	0.3369	0.4468
Toxoplasma gondii	AGC kinase	0.2442	0.9727	1
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.1531	0.5894	1
Trichomonas vaginalis	AGC family protein kinase	0.2507	1	1
Entamoeba histolytica	protein kinase 2, putative	0.1531	0.5894	0.3808
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Mycobacterium ulcerans	sugar-transport integral membrane protein SugI	0.0778	0.2723	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.0931	0.3369	0.4468
Trichomonas vaginalis	AGC family protein kinase	0.2507	1	1
Onchocerca volvulus		0.0778	0.2723	1
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0288	0.0663	0.0569
Onchocerca volvulus		0.0778	0.2723	1
Loa Loa (eye worm)	sugar transporter	0.0778	0.2723	0.265
Schistosoma mansoni	sugar transporter	0.0778	0.2723	0.3461
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Echinococcus granulosus	protein kinase C gamma type	0.0931	0.3369	0.333
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Echinococcus granulosus	solute carrier family 22	0.0778	0.2723	0.2579
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.1531	0.5894	0.627
Echinococcus granulosus	Sugar transporter ERD6 protein	0.0778	0.2723	0.2579
Schistosoma mansoni	sugar transporter	0.0778	0.2723	0.3461
Brugia malayi	Major Facilitator Superfamily protein	0.0778	0.2723	0.265
Mycobacterium ulcerans	sugar transporter	0.0778	0.2723	0.5
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0778	0.2723	0.3461
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0778	0.2723	0.3461
Echinococcus granulosus	serine threonine protein kinase nrc	0.1531	0.5894	0.627
Trypanosoma brucei	rac serine-threonine kinase, putative	0.2507	1	1
Brugia malayi	Sugar transporter family protein	0.0778	0.2723	0.265
Trichomonas vaginalis	AGC family protein kinase	0.0931	0.3369	0.0887
Echinococcus multilocularis	Glutaredoxin protein 5	0.1511	0.5809	0.8281
Schistosoma mansoni	atypical protein kinase C	0.0931	0.3369	0.4468
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Loa Loa (eye worm)	hypothetical protein	0.0931	0.3369	0.3302
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.1531	0.5894	1
Echinococcus multilocularis	synaptic vesicle 2 protein	0.0778	0.2723	0.3461
Onchocerca volvulus		0.0778	0.2723	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.1596	0.6166	1
Schistosoma mansoni	sugar transporter	0.0778	0.2723	0.3461
Echinococcus multilocularis	protein kinase c epsilon type	0.0931	0.3369	0.4468
Brugia malayi	Major Facilitator Superfamily protein	0.0778	0.2723	0.265
Brugia malayi	Major Facilitator Superfamily protein	0.0778	0.2723	0.265
Onchocerca volvulus		0.0778	0.2723	1
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Echinococcus granulosus	serine:threonine protein kinase N2	0.0931	0.3369	0.333
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0778	0.2723	0.265
Entamoeba histolytica	protein kinase, putative	0.2507	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0931	0.3369	0.4468
Schistosoma mansoni	nuclear transcription factor X-box binding 1 (nfx1)	0.0778	0.2723	0.3461
Loa Loa (eye worm)	AGC/AKT protein kinase	0.2507	1	1
Echinococcus multilocularis	solute carrier family 22	0.0778	0.2723	0.3461
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0778	0.2723	0.2579
Schistosoma mansoni	hypothetical protein	0.0778	0.2723	0.3461
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0931	0.3369	0.3302
Trichomonas vaginalis	AGC family protein kinase	0.2507	1	1
Trichomonas vaginalis	AGC family protein kinase	0.2507	1	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.1511	0.5809	0.6171
Trichomonas vaginalis	AGC family protein kinase	0.2507	1	1
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Brugia malayi	Ceramide glucosyltransferase	0.0288	0.0663	0.0569
Brugia malayi	ribosomal protein S6 kinase alpha 3	0.0861	0.3076	0.3006
Schistosoma mansoni	glucose transport protein	0.0778	0.2723	0.3461
Schistosoma mansoni	serine/threonine-protein kinase	0.1596	0.6166	0.8839
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.1511	0.5809	0.8281
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0931	0.3369	0.333
Schistosoma mansoni	glucose transporter	0.0778	0.2723	0.3461
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.1772	0.691	0.6878
Schistosoma mansoni	serine/threonine protein kinase	0.0931	0.3369	0.4468
Schistosoma mansoni	serine/threonine-protein kinase	0.1596	0.6166	0.8839
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0778	0.2723	0.3461
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0778	0.2723	0.3461
Wolbachia endosymbiont of Brugia malayi	major facilitator superfamily permease	0.0778	0.2723	0.5
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0778	0.2723	0.2579
Entamoeba histolytica	PH domain containing protein kinase, putative	0.1596	0.6166	0.4219
Echinococcus multilocularis	solute carrier family 22	0.0778	0.2723	0.3461
Schistosoma mansoni	serine/threonine protein kinase	0.0931	0.3369	0.4468
Echinococcus granulosus	nervana 2	0.1511	0.5809	0.6171
Schistosoma mansoni	serine/threonine kinase	0.0931	0.3369	0.4468
Echinococcus granulosus	serine/threonine protein kinase	0.1596	0.6166	0.6587
Brugia malayi	hypothetical protein	0.0778	0.2723	0.265
Trypanosoma cruzi	Protein kinase B	0.1596	0.6166	1
Brugia malayi	Protein kinase domain containing protein	0.0931	0.3369	0.3302
Echinococcus multilocularis	protein kinase c iota type	0.0931	0.3369	0.4468
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Entamoeba histolytica	PH domain containing protein kinase, putative	0.1596	0.6166	0.4219
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0931	0.3369	0.4468
Giardia lamblia	Hexose transporter	0.0778	0.2723	0.4621
Echinococcus granulosus	solute carrier family 22	0.0778	0.2723	0.2579
Mycobacterium tuberculosis	Probable conserved integral membrane transport protein	0.0778	0.2723	0.5
Echinococcus granulosus	solute carrier family 22	0.0778	0.2723	0.2579
Echinococcus granulosus	Protein kinase C brain isozyme	0.0931	0.3369	0.333
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.0663	0.0241
Onchocerca volvulus		0.0778	0.2723	1
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.0663	0.0241
Loa Loa (eye worm)	sugar transporter	0.0778	0.2723	0.265
Echinococcus granulosus	Solute carrier family 22 5	0.2292	0.9098	1
Loa Loa (eye worm)	hypothetical protein	0.017	0.0164	0.0065
Echinococcus multilocularis	Sugar transporter ERD6 protein	0.0778	0.2723	0.3461
Brugia malayi	Protein kinase domain containing protein	0.0931	0.3369	0.3302
Echinococcus granulosus	Glutaredoxin protein 5	0.1511	0.5809	0.6171
Brugia malayi	hypothetical protein	0.0778	0.2723	0.265
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0137	0.0037
Brugia malayi	Sugar transporter family protein	0.0778	0.2723	0.265
Echinococcus multilocularis	solute carrier family 22	0.0778	0.2723	0.3461
Schistosoma mansoni	serine/threonine protein kinase	0.1772	0.691	1
Echinococcus granulosus	nervana 2	0.1511	0.5809	0.6171
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0778	0.2723	0.2579
Onchocerca volvulus		0.0778	0.2723	1
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2723	0.265
Trichomonas vaginalis	AGC family protein kinase	0.0996	0.3641	0.1262
Onchocerca volvulus		0.0778	0.2723	1
Echinococcus granulosus	ceramide glucosyltransferase	0.0288	0.0663	0.018
Brugia malayi	major facilitator superfamily protein	0.0778	0.2723	0.265
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.1531	0.5894	0.8413
Mycobacterium ulcerans	fusion protein of transposase for IS2606 and sialic acid-transport integral membrane protein NanT	0.0778	0.2723	0.5
Echinococcus granulosus	synaptic vesicle 2 protein	0.0778	0.2723	0.2579
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0931	0.3369	0.3302
Trichomonas vaginalis	AGC family protein kinase	0.2507	1	1
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.1772	0.691	1
Trichomonas vaginalis	AGC family protein kinase	0.0931	0.3369	0.0887
Giardia lamblia	Kinase, AGC AKT	0.0861	0.3076	0.5219
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0931	0.3369	0.4468
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0778	0.2723	0.2579

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)	= 10 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: CHEMBL2011612

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 1634548