TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 294.346 | Formula: C15H22N2O4
H donors: 5 H acceptors: 4 LogP: -1.04 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C[C@H]1N[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NCc1ccccc1
InChi: 1S/C15H22N2O4/c1-9-13(19)15(21)14(20)11(17-9)7-12(18)16-8-10-5-3-2-4-6-10/h2-6,9,11,13-15,17,19-21H,7-8H2,1H3,(H,16,18)/t9-,11+,13+,14+,15+/m0/s1
InChiKey: BLJDXAHXBFOGFN-RDXHHOOHSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bos taurus	Alpha-L-fucosidase 1	Starlite/ChEMBL	References
Rattus norvegicus	Alpha-L-fucosidase I	Starlite/ChEMBL	References
Homo sapiens	fucosidase, alpha-L- 1, tissue	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	Get druggable targets OG5_129683	All targets in OG5_129683
Echinococcus granulosus	fucosidase alpha L 1 tissue	Get druggable targets OG5_129683	All targets in OG5_129683
Brugia malayi	Alpha-L-fucosidase family protein	Get druggable targets OG5_129683	All targets in OG5_129683
Schistosoma japonicum	ko:K01206 alpha-L-fucosidase [EC3.2.1.51], putative	Get druggable targets OG5_129683	All targets in OG5_129683
Schistosoma mansoni	alpha-l-fucosidase	Get druggable targets OG5_129683	All targets in OG5_129683
Mycobacterium ulcerans	alpha-L-fucosidase	Get druggable targets OG5_129683	All targets in OG5_129683
Loa Loa (eye worm)	alpha-L-fucosidase	Get druggable targets OG5_129683	All targets in OG5_129683

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Alpha-L-fucosidase I	462 aa	422 aa	44.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.0092	0.007
Loa Loa (eye worm)	alpha-L-fucosidase	0.125	0.8583	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.007	0.0081
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.0092	0.007
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.013	0.4668
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0041	0.0199	0.0477
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0067	0.0078
Brugia malayi	ABC transporter family protein	0.0025	0.0092	0.0027
Trypanosoma brucei	trans-sialidase	0.0031	0.013	0.4668
Loa Loa (eye worm)	hypothetical protein	0.0025	0.009	0.0105
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.0092	0.0188
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.0092	0.0188
Schistosoma mansoni	smdr2	0.0025	0.0092	0.0027
Trichomonas vaginalis	abcb9, putative	0.0025	0.0092	0.0188
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.013	0.4668
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.013	0.4668
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0092	0.0107
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.0092	0.0188
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.0092	0.0188
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0041	0.0199	0.0152
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0025	0.0092	0.1747
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0092	0.0107
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0041	0.0199	0.0477
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.0092	0.0188
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.013	0.4668
Loa Loa (eye worm)	hypothetical protein	0.0022	0.007	0.0081
Echinococcus multilocularis	multidrug resistance protein 1	0.0025	0.0092	0.007
Echinococcus granulosus	multidrug resistance protein 1	0.0025	0.0092	0.007
Schistosoma mansoni	multidrug resistance protein	0.0025	0.0092	0.0027
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.0092	0.007
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.013	0.4668
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0041	0.0199	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0025	0.0092	0.5
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0548	0.3718	1
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.013	0.4668
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.0092	0.0188
Entamoeba histolytica	P-glycoprotein-5	0.0025	0.0092	0.1747
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0025	0.0092	0.0107
Schistosoma mansoni	multidrug resistance protein	0.0025	0.0092	0.0027
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.0092	0.0188
Entamoeba histolytica	P-glycoprotein-1	0.0025	0.0092	0.1747
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.013	0.4668
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0025	0.0092	0.1747
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.013	0.4665
Trichomonas vaginalis	taga, putative	0.0025	0.0092	0.0188
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0041	0.0199	0.0232
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0041	0.0199	1
Schistosoma mansoni	alpha-l-fucosidase	0.125	0.8583	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.0092	0.0188
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.013	0.4668
Trichomonas vaginalis	abcb9, putative	0.0025	0.0092	0.0188
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0041	0.0199	1
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.013	0.4668
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0025	0.0092	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.0092	0.0188
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.0092	0.0188
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0022	0.007	0.0081
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.0092	0.007
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.013	0.4665
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0025	0.0092	0.1747
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.013	0.4668
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.0092	0.007
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.013	0.4668
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.0092	0.0188
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.013	0.4668
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.1455	1	1
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0041	0.0199	0.0177
Loa Loa (eye worm)	multidrug resistance protein 3	0.0025	0.0092	0.0107
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.013	0.4665
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0025	0.0092	0.0188
Trichomonas vaginalis	abcb9, putative	0.0025	0.0092	0.0188
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.0092	0.0188
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.013	0.4668
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.013	0.4668
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.013	0.4668
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.0092	0.0188
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0025	0.009	0.0067
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.013	0.4668
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0041	0.0199	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0025	0.0092	0.007
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.0092	0.007
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.0092	0.0188
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0022	0.007	0.0047
Onchocerca volvulus		0.0025	0.0092	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.0022	0.007	1
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0022	0.007	0.0047
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.0092	0.0188
Entamoeba histolytica	P-glycoprotein-2	0.0025	0.0092	0.1747
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.0092	0.0188
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0025	0.0092	0.0188
Giardia lamblia	MRP-like ABC transporter	0.0022	0.007	1
Brugia malayi	Alpha-L-fucosidase family protein	0.125	0.8583	1
Brugia malayi	multidrug resistance protein 3	0.0025	0.0092	0.0027
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.013	0.4668
Entamoeba histolytica	P-glycoprotein-2	0.0025	0.0092	0.1747
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0548	0.3718	1
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.0092	0.0188
Schistosoma mansoni	multidrug resistance protein	0.0025	0.0092	0.0027
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.0092	0.007
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0041	0.0199	0.0177
Echinococcus granulosus	multidrug resistance protein 1	0.0025	0.0092	0.007
Mycobacterium ulcerans	alpha-L-fucosidase	0.1455	1	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.0092	0.0188
Entamoeba histolytica	P-glycoprotein-2, putative	0.0025	0.0092	0.1747
Echinococcus granulosus	multidrug resistance associated protein 1	0.0022	0.007	0.0047
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0041	0.0199	0.0152
Echinococcus granulosus	multidrug resistance associated protein 7	0.0022	0.007	0.0047
Echinococcus granulosus	multidrug resistance protein 1	0.0025	0.0092	0.007
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.0092	0.0188
Entamoeba histolytica	P-glycoprotein 5, putative	0.0025	0.0092	0.1747
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.0092	0.0188
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.0092	0.007
Giardia lamblia	Multidrug resistance-associated protein 1	0.0022	0.007	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.013	0.4668
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.0092	0.007
Giardia lamblia	ABC transporter, putative	0.0022	0.007	1
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0041	0.0199	1
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0041	0.0199	0.0232
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.013	0.4668
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.0092	0.0188
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0041	0.0199	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0025	0.0092	0.1747
Leishmania major	p-glycoprotein	0.0025	0.0092	0.1747
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0041	0.0199	1
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0041	0.0199	0.0152
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.0092	0.0188
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.0092	0.0188
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0041	0.0199	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0025	0.009	0.0067
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.0092	0.0188
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.013	0.4665

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.17 uM	Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry	ChEMBL.	24026016
IC50 (binding)	= 0.19 uM	Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry	ChEMBL.	24026016
IC50 (binding)	= 1.3 uM	Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry	ChEMBL.	24026016

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: CHEMBL2442778

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 1792976