TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 260.33 | Formula: C12H24N2O4
H donors: 5 H acceptors: 4 LogP: -1.28 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCNC(=O)C[C@H]1N[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
InChi: 1S/C12H24N2O4/c1-3-4-5-13-9(15)6-8-11(17)12(18)10(16)7(2)14-8/h7-8,10-12,14,16-18H,3-6H2,1-2H3,(H,13,15)/t7-,8+,10+,11+,12+/m0/s1
InChiKey: SOHCMNMIHBITMP-RULNCXCMSA-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
Bos taurus	Alpha-L-fucosidase 1	Starlite/ChEMBL	References
Homo sapiens	fucosidase, alpha-L- 1, tissue	Starlite/ChEMBL	References
Rattus norvegicus	Alpha-L-fucosidase I	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K01206 alpha-L-fucosidase [EC3.2.1.51], putative	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
Mycobacterium ulcerans	alpha-L-fucosidase	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
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	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
Schistosoma mansoni	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
Entamoeba histolytica	hypothetical protein	0.0024	0	0.5
Plasmodium falciparum	importin beta, putative	0.0029	0.0039	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0168	0.1006	1
Schistosoma mansoni	acetylcholinesterase	0.0046	0.0154	0.0134
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0315	0.2031	0.2335
Toxoplasma gondii	HEAT repeat-containing protein	0.0029	0.0039	0.5
Brugia malayi	Carboxylesterase family protein	0.0046	0.0154	0.0134
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0065	0.0026
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0046	0.0154	0.5
Brugia malayi	hypothetical protein	0.0046	0.0154	0.0134
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0065	0.0026
Echinococcus multilocularis	acetylcholinesterase	0.0271	0.173	0.1698
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0154	0.0134
Echinococcus granulosus	para nitrobenzyl esterase	0.0046	0.0154	0.0115
Brugia malayi	ecdysteroid receptor	0.0168	0.1006	0.1133
Mycobacterium ulcerans	alpha-L-fucosidase	0.1455	1	1
Brugia malayi	RNA, U transporter 1	0.0084	0.0419	0.0445
Schistosoma mansoni	BC026374 protein (S09 family)	0.0046	0.0154	0.0134
Echinococcus granulosus	BC026374 protein S09 family	0.0046	0.0154	0.0115
Schistosoma mansoni	gliotactin	0.0046	0.0154	0.0134
Brugia malayi	Carboxylesterase family protein	0.0046	0.0154	0.0134
Echinococcus granulosus	snurportin 1	0.0315	0.2031	0.2
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.016	0.0142
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.016	0.0121
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0046	0.0154	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0154	0.0134
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0046	0.0154	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0065	0.0031
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.016	0.0142
Schistosoma mansoni	hypothetical protein	0.0072	0.0335	0.0346
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0039	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.016	0.0142
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0548	0.3667	1
Echinococcus multilocularis	carboxylesterase 5A	0.0271	0.173	0.1698
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0335	0.0346
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0046	0.0154	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0065	0.0031
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.0335	0.0346
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0548	0.3667	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0046	0.0154	0.0115
Echinococcus granulosus	GPCR family 2	0.0033	0.0065	0.0026
Leishmania major	importin beta-1 subunit, putative	0.0024	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0154	0.0134
Echinococcus granulosus	neuroligin	0.0046	0.0154	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0154	0.0134
Echinococcus multilocularis	neuroligin	0.0046	0.0154	0.0115
Echinococcus granulosus	geminin	0.0184	0.1117	0.1082
Brugia malayi	Carboxylesterase family protein	0.0046	0.0154	0.0134
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0046	0.0154	0.0134
Brugia malayi	Carboxylesterase family protein	0.0046	0.0154	0.0134
Brugia malayi	Carboxylesterase family protein	0.0271	0.173	0.1982
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.016	0.0142
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.0567	0.0618
Echinococcus multilocularis	acetylcholinesterase	0.0271	0.173	0.1698
Schistosoma mansoni	hypothetical protein	0.0184	0.1117	0.1263
Loa Loa (eye worm)	alpha-L-fucosidase	0.125	0.8572	1
Loa Loa (eye worm)	hypothetical protein	0.0271	0.173	0.1982
Schistosoma mansoni	hypothetical protein	0.0033	0.0065	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0154	0.0134
Echinococcus multilocularis	geminin	0.0184	0.1117	0.1082
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0046	0.0154	0.0134
Schistosoma mansoni	hypothetical protein	0.0315	0.2031	0.2335
Brugia malayi	Alpha-L-fucosidase family protein	0.125	0.8572	1
Loa Loa (eye worm)	carboxylesterase	0.0046	0.0154	0.0134
Schistosoma mansoni	hypothetical protein	0.0033	0.0065	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0168	0.1006	0.1133
Echinococcus multilocularis	snurportin 1	0.0315	0.2031	0.2
Loa Loa (eye worm)	carboxylesterase	0.0046	0.0154	0.0134
Trichomonas vaginalis	spcc417.12 protein, putative	0.0046	0.0154	0.0419
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0046	0.0154	0.0115
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0065	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0154	0.0134
Loa Loa (eye worm)	acetylcholinesterase 1	0.0271	0.173	0.1982
Schistosoma mansoni	hypothetical protein	0.0033	0.0065	0.0031
Echinococcus granulosus	acetylcholinesterase	0.0271	0.173	0.1698
Loa Loa (eye worm)	carboxylesterase	0.0271	0.173	0.1982
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0046	0.0154	0.0134
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0065	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0154	0.0134
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0039	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0065	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0065	0.0031
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.016	0.0121
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0046	0.0154	0.0115
Echinococcus granulosus	carboxylesterase 5A	0.0271	0.173	0.1698
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0	0.5
Schistosoma mansoni	hypothetical protein	0.0184	0.1117	0.1263
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.1455	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.016	0.0142
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0065	0.0026
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0065	0.0026
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0046	0.0154	0.0134
Echinococcus granulosus	acetylcholinesterase	0.0271	0.173	0.1698
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0567	0.0618
Brugia malayi	Carboxylesterase family protein	0.0271	0.173	0.1982
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.016	0.0121
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0271	0.173	0.1982
Plasmodium vivax	importin-beta 2, putative	0.0029	0.0039	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.0567	0.0618
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.0567	0.0618
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.016	0.0121
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0046	0.0154	0.0419
Loa Loa (eye worm)	hypothetical protein	0.0271	0.173	0.1982
Schistosoma mansoni	alpha-l-fucosidase	0.125	0.8572	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.13 uM	Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry	ChEMBL.	24026016
IC50 (binding)	= 0.16 uM	Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry	ChEMBL.	24026016
IC50 (binding)	= 0.78 uM	Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry	ChEMBL.	24026016
Inhibition (binding)	= 6.6 %	Inhibition of coffee beans alpha-galactosidase assessed as inhibition of p-nitrophenol release at 1000 uM by spectrophotometry	ChEMBL.	24026016
Inhibition (binding)	= 45.1 %	Inhibition of bovine liver beta-galactosidase assessed as inhibition of p-nitrophenol release at 1000 uM 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: CHEMBL2442780

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 1792978