TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 354.443 | Formula: C21H26N2O3
H donors: 2 H acceptors: 2 LogP: 3.18 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cc(cc2)O
InChi: 1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-23(11-12)19(13)21)16-9-14(24)4-5-17(16)22-18/h4-5,9,12-13,19,22,24H,3,6-8,10-11H2,1-2H3/t12-,13-,19-,21+/m0/s1
InChiKey: TUZCJNZERFWZAS-NBEPNCHPSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Trichomonas vaginalis	sucrase-isomaltase, putative	0.1468	0.1548	0.1525
Trichomonas vaginalis	alpha-glucosidase, putative	0.0796	0.0816	0.0791
Brugia malayi	intermediate filament protein	0.0056	0.001	0.001
Trichomonas vaginalis	conserved hypothetical protein	0.0315	0.0293	0.0267
Loa Loa (eye worm)	hypothetical protein	0.0796	0.0816	0.0816
Echinococcus granulosus	geminin	0.0169	0.0133	0.0132
Echinococcus granulosus	lysosomal alpha glucosidase	0.8174	0.8847	0.9526
Schistosoma mansoni	hypothetical protein	0.0169	0.0133	0.0132
Trichomonas vaginalis	trehalase, putative	0.0136	0.0097	0.007
Leishmania major	alpha glucosidase II subunit, putative	0.1468	0.1548	1
Trichomonas vaginalis	glycoside hydrolase, putative	0.0437	0.0425	0.0399
Trichomonas vaginalis	beta-glucosidase, putative	0.0186	0.0152	0.0126
Trichomonas vaginalis	glucosylceramidase, putative	0.6384	0.6899	0.6891
Onchocerca volvulus		0.0136	0.0097	0.0093
Trichomonas vaginalis	glucosylceramidase, putative	0.6058	0.6544	0.6535
Schistosoma mansoni	hypothetical protein	0.0232	0.0202	0.0207
Trichomonas vaginalis	glucosylceramidase, putative	0.6058	0.6544	0.6535
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.01	0.0058	0.0052
Trichomonas vaginalis	alpha-glucosidase, putative	0.1468	0.1548	0.1525
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0008	0.0008
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.005	0.005
Echinococcus granulosus	ceramide glucosyltransferase	0.8578	0.9287	1
Loa Loa (eye worm)	alpha amylase	0.0123	0.0083	0.0083
Onchocerca volvulus	Trehalase homolog	0.0136	0.0097	0.0093
Trichomonas vaginalis	glucosylceramidase, putative	0.9233	1	1
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0796	0.0816	0.0791
Schistosoma mansoni	alpha-amylase	0.0123	0.0083	0.0078
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0796	0.0816	0.0791
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0008	0.0008
Loa Loa (eye worm)	TRE-1 protein	0.0136	0.0097	0.0097
Onchocerca volvulus	Huntingtin homolog	0.0133	0.0094	0.009
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.005	0.0043
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.005	0.0043
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.01	0.0058	0.0032
Trichomonas vaginalis	alpha-glucosidase, putative	0.1468	0.1548	0.1525
Trichomonas vaginalis	glucosylceramidase, putative	0.6058	0.6544	0.6535
Trichomonas vaginalis	glucosylceramidase, putative	0.9233	1	1
Loa Loa (eye worm)	hypothetical protein	0.0449	0.0438	0.0437
Brugia malayi	Trehalase family protein	0.0136	0.0097	0.0097
Echinococcus granulosus	smoothened	0.0173	0.0137	0.0137
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.005	0.0043
Trichomonas vaginalis	glucosylceramidase, putative	0.6058	0.6544	0.6535
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0796	0.0816	0.0816
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0133	0.0133
Loa Loa (eye worm)	alpha amylase	0.0123	0.0083	0.0083
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.01	0.0058	0.0052
Schistosoma mansoni	hypothetical protein	0.0267	0.024	0.0247
Echinococcus granulosus	non lysosomal glucosylceramidase	0.7545	0.8162	0.8788
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.005	0.0043
Trichomonas vaginalis	alpha-glucosidase, putative	0.0796	0.0816	0.0791
Trichomonas vaginalis	glycoside hydrolases, putative	0.0186	0.0152	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0008	0.0008
Trichomonas vaginalis	alpha-glucosidase, putative	0.1468	0.1548	0.1525
Echinococcus granulosus	neutral alpha glucosidase AB	0.1468	0.1548	0.1657
Onchocerca volvulus	Huntingtin homolog	0.0133	0.0094	0.009
Loa Loa (eye worm)	ceramide glucosyltransferase	0.8578	0.9287	0.9287
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0207	0.0175	0.0149
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0796	0.0816	0.0791
Brugia malayi	Intermediate filament tail domain containing protein	0.0056	0.001	0.001
Echinococcus multilocularis	glycogen debranching enzyme	0.0207	0.0175	0.0178
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.8174	0.8847	0.8847
Schistosoma mansoni	alpha-glucosidase	0.7501	0.8115	0.8737
Trichomonas vaginalis	alpha-glucosidase, putative	0.1468	0.1548	0.1525
Echinococcus granulosus	alpha glucosidase	0.0123	0.0083	0.0078
Entamoeba histolytica	glycogen debranching enzyme, putative	0.0207	0.0175	0.0628
Trichomonas vaginalis	conserved hypothetical protein	0.0136	0.0097	0.007
Schistosoma mansoni	beta-mannosidase	0.0102	0.0061	0.0054
Brugia malayi	manba-prov protein	0.0102	0.0061	0.0061
Brugia malayi	hypothetical protein	0.0048	0.0001	0.0001
Trichomonas vaginalis	conserved hypothetical protein	0.0106	0.0065	0.0038
Trichomonas vaginalis	glucosylceramidase, putative	0.6058	0.6544	0.6535
Echinococcus multilocularis	ceramide glucosyltransferase	0.8578	0.9287	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.8174	0.8847	0.9526
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.1468	0.1548	0.1525
Mycobacterium tuberculosis	Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas	0.0123	0.0083	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.005	0.0043
Trichomonas vaginalis	glucosylceramidase, putative	0.9233	1	1
Giardia lamblia	Ceramide glucosyltransferase	0.3889	0.4182	1
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.0123	0.0083	0.0083
Onchocerca volvulus		0.0136	0.0097	0.0093
Echinococcus multilocularis	beta galactosidase	0.0149	0.0111	0.0109
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.1468	0.1548	1
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.01	0.0058	0.0052
Treponema pallidum	hypothetical protein	0.0047	0	0.5
Brugia malayi	Beta-glucuronidase precursor	0.017	0.0134	0.0134
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.005	0.0043
Onchocerca volvulus	Glucosylceramidase homolog	0.6058	0.6544	0.7043
Mycobacterium ulcerans	trehalose synthase TreS	0.0123	0.0083	0.5
Echinococcus granulosus	beta hexosaminidase subunit alpha	0.0071	0.0027	0.0018
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.9233	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.6058	0.6544	0.6535
Loa Loa (eye worm)	glycosyl hydrolase family 2	0.0178	0.0143	0.0143
Trichomonas vaginalis	glucosylceramidase, putative	0.6384	0.6899	0.6891
Mycobacterium tuberculosis	Trehalose synthase TreS	0.0123	0.0083	0.5
Loa Loa (eye worm)	hypothetical protein	0.0207	0.0175	0.0175
Schistosoma mansoni	alpha-amylase	0.0123	0.0083	0.0078
Loa Loa (eye worm)	hypothetical protein	0.5093	0.5493	0.5493
Trichomonas vaginalis	beta-mannosidase, putative	0.0102	0.0061	0.0034
Schistosoma mansoni	hypothetical protein	0.0169	0.0133	0.0132
Onchocerca volvulus		0.0136	0.0097	0.0093
Brugia malayi	hypothetical protein	0.0133	0.0094	0.0094
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.1468	0.1548	1
Onchocerca volvulus		0.0136	0.0097	0.0093
Loa Loa (eye worm)	trehalase	0.0136	0.0097	0.0097
Schistosoma mansoni	alpha-amylase	0.0123	0.0083	0.0078
Echinococcus multilocularis	neutral alpha glucosidase AB	0.1468	0.1548	0.1657
Loa Loa (eye worm)	hypothetical protein	0.0056	0.001	0.001
Onchocerca volvulus		0.533	0.5751	0.6188
Echinococcus multilocularis	smoothened	0.0173	0.0137	0.0137
Trichomonas vaginalis	alpha-glucosidase, putative	0.1468	0.1548	0.1525
Toxoplasma gondii	Amylo-alpha-1,6-glucosidase	0.0207	0.0175	0.0783
Echinococcus multilocularis	non lysosomal glucosylceramidase	0.7545	0.8162	0.8788
Entamoeba histolytica	beta-galactosidase, putative	0.0213	0.0181	0.067
Trypanosoma cruzi	hypothetical protein, conserved	0.1468	0.1548	1
Trichomonas vaginalis	beta-galactosidase, putative	0.0315	0.0293	0.0267
Echinococcus multilocularis	lysosomal alpha glucosidase	0.8174	0.8847	0.9526
Schistosoma mansoni	alpha-amylase	0.0123	0.0083	0.0078
Schistosoma mansoni	bile acid beta-glucosidase-related	0.7545	0.8162	0.8788
Schistosoma mansoni	alpha-glucosidase	0.7501	0.8115	0.8737
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.1468	0.1548	0.1547
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0097	0.0097
Echinococcus granulosus	beta galactosidase	0.0149	0.0111	0.0109
Trichomonas vaginalis	glucosylceramidase, putative	0.9233	1	1
Schistosoma mansoni	alpha glucosidase	0.1468	0.1548	0.1657
Echinococcus multilocularis	alpha glucosidase	0.0123	0.0083	0.0078
Brugia malayi	Amylo-alpha-1,6-glucosidase family protein	0.0207	0.0175	0.0175
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.01	0.0058	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0009	0.0009
Echinococcus multilocularis	bile acid beta glucosidase	0.7545	0.8162	0.8788
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.01	0.0058	0.0052
Trichomonas vaginalis	glucosylceramidase, putative	0.9233	1	1
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0097	0.0097
Trypanosoma brucei	glucosidase, putative	0.1468	0.1548	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.1468	0.1548	1
Echinococcus multilocularis	geminin	0.0169	0.0133	0.0132
Trichomonas vaginalis	glucosylceramidase, putative	0.9233	1	1
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0207	0.0175	0.0149
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0008	0.0008
Schistosoma mansoni	hypothetical protein	0.015	0.0112	0.011
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.1468	0.1548	0.1525
Loa Loa (eye worm)	hypothetical protein	0.0133	0.0094	0.0094
Loa Loa (eye worm)	trehalase	0.0136	0.0097	0.0097
Brugia malayi	Trehalase family protein	0.0136	0.0097	0.0097
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.01	0.0058	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0097	0.0097
Trichomonas vaginalis	alpha-glucosidase, putative	0.0796	0.0816	0.0791
Onchocerca volvulus		0.0136	0.0097	0.0093
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.01	0.0058	0.0052
Mycobacterium leprae	Putative uncharacterized protein ML2045	0.0123	0.0083	0.5
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.0123	0.0083	0.0083
Brugia malayi	hypothetical protein	0.0136	0.0097	0.0097
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.005	0.0049
Trichomonas vaginalis	alpha-glucosidase, putative	0.0796	0.0816	0.0791
Loa Loa (eye worm)	hypothetical protein	0.01	0.0058	0.0058
Echinococcus granulosus	bile acid beta glucosidase	0.7545	0.8162	0.8788
Brugia malayi	Glycosyl hydrolases family 31 protein	0.8174	0.8847	0.8847
Loa Loa (eye worm)	hypothetical protein	0.0133	0.0094	0.0094
Trypanosoma cruzi	hypothetical protein, conserved	0.1468	0.1548	1
Loa Loa (eye worm)	TRE-2 protein	0.0136	0.0097	0.0097
Echinococcus multilocularis	beta hexosaminidase subunit alpha	0.0071	0.0027	0.0018
Schistosoma mansoni	ceramide glucosyltransferase	0.8578	0.9287	1
Brugia malayi	Trehalase family protein	0.0136	0.0097	0.0097
Brugia malayi	Trehalase family protein	0.0136	0.0097	0.0097
Brugia malayi	Glycosyl hydrolases family 2, sugar binding domain containing protein	0.0178	0.0143	0.0143
Schistosoma mansoni	beta-galactosidase	0.0149	0.0111	0.0109
Onchocerca volvulus	Uncharacterized family 31 glucosidase KIAA1161 homolog	0.0796	0.0816	0.0868
Echinococcus granulosus	glycogen debranching enzyme	0.0207	0.0175	0.0178
Brugia malayi	Melibiase family protein	0.01	0.0058	0.0058
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.01	0.0058	0.0052
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.005	0.0043
Schistosoma mansoni	alpha-amylase	0.0123	0.0083	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0111	0.0111
Trichomonas vaginalis	maltase-glucoamylase, putative	0.1468	0.1548	0.1525
Loa Loa (eye worm)	amylo-alpha-1,6-glucosidase	0.0101	0.0059	0.0059
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0796	0.0816	0.5004
Brugia malayi	Glycosyl hydrolases family 31 protein	0.1468	0.1548	0.1548
Loa Loa (eye worm)	trehalase	0.0136	0.0097	0.0097
Schistosoma mansoni	ceramide glucosyltransferase	0.8578	0.9287	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0023	0.0022
Loa Loa (eye worm)	intermediate filament protein	0.0056	0.001	0.001
Schistosoma mansoni	bile acid beta-glucosidase-related	0.7545	0.8162	0.8788
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.8578	0.9287	1
Loa Loa (eye worm)	beta-glucuronidase	0.017	0.0134	0.0134
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.01	0.0058	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0046	0.0045
Trichomonas vaginalis	alpha-glucosidase, putative	0.0796	0.0816	0.0791
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0097	0.0097
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0056	0.001	0.001
Trichomonas vaginalis	glucosylceramidase, putative	0.6058	0.6544	0.6535
Brugia malayi	Ceramide glucosyltransferase	0.8578	0.9287	0.9287

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 29 uM	Inhibition of electric eel AChE by Ellman's method	ChEMBL.	20850311

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: CHEMBL1271293

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1253714