TDR Targets

Basic information

Technical information

TDR Targets ID: 74912
Name: 2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]eth enyl]-1,3-benzoxazole
MW: 359.421 | Formula: C22H21N3O2
H donors: 0 H acceptors: 2 LogP: 4.47 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C(CCn1cncc1)COc1ccc(cc1)/C=C/c1nc2c(o1)cccc2
InChi: 1S/C22H21N3O2/c1-2-6-21-20(5-1)24-22(27-21)12-9-18-7-10-19(11-8-18)26-16-4-3-14-25-15-13-23-17-25/h1-2,5-13,15,17H,3-4,14,16H2/b12-9+
InChiKey: ZUAGIXAFPOIUTD-FMIVXFBMSA-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

2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]vinyl]-1,3-benzoxazole
2-[(E)-2-[4-[4-(1-imidazolyl)butoxy]phenyl]vinyl]-1,3-benzoxazole

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	alpha-glucosidase, putative	0.0181	0.1262	0.1847
Trichomonas vaginalis	glucosylceramidase, putative	0.0551	0.4337	0.6428
Echinococcus multilocularis	dnaJ subfamily B	0.0408	0.3156	0.3147
Trichomonas vaginalis	alpha-mannosidase, putative	0.0137	0.0901	0.1309
Echinococcus granulosus	neutral alpha glucosidase AB	0.0427	0.3309	0.33
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0022	0.0022
Trichomonas vaginalis	mannosyl-oligosaccharide alpha-1,2-mannosidase, putative	0.0092	0.0525	0.0749
Trypanosoma brucei	glucosidase, putative	0.0427	0.3309	1
Echinococcus multilocularis	endoplasmic reticulum mannosyl oligosaccharide	0.0092	0.0525	0.0512
Trichomonas vaginalis	glucosylceramidase, putative	0.0551	0.4337	0.6428
Trichomonas vaginalis	glucosylceramidase, putative	0.0551	0.4337	0.6428
Schistosoma mansoni	phosphorylase B kinase beta kpbb	0.0071	0.0351	0.0415
Entamoeba histolytica	alpha-1,2-mannosidase, putative	0.0827	0.6638	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0181	0.1262	0.1847
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0427	0.3309	0.3808
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0181	0.1262	0.1912
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0366	0.2807	0.4149
Schistosoma mansoni	phosphorylase B kinase alpha kpb1	0.0071	0.0351	0.0415
Echinococcus multilocularis	alpha mannosidase 2	0.0087	0.0484	0.0471
Schistosoma mansoni	hypothetical protein	0.0408	0.3156	0.3733
Brugia malayi	Mannosyl-oligosaccharide alpha-1,2-mannosidase isoform 1	0.0092	0.0525	0.0525
Brugia malayi	lysosomal alpha-mannosidase	0.0087	0.0484	0.0484
Trichomonas vaginalis	conserved hypothetical protein	0.0092	0.0525	0.0749
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.0351	0.0489
Trichomonas vaginalis	mannosyl-oligosaccharide alpha-1,2-mannosidase, putative	0.0092	0.0525	0.0749
Trichomonas vaginalis	mannosyl-oligosaccharide alpha-1,2-mannosidase, putative	0.0092	0.0525	0.0749
Brugia malayi	Glycosyl hydrolases family 38 protein	0.0087	0.0484	0.0484
Schistosoma mansoni	ceramide glucosyltransferase	0.0266	0.1971	0.2332
Schistosoma mansoni	lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1)	0.0087	0.0484	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0079	0.042	0.042
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0351	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0525	0.0525
Schistosoma mansoni	ceramide glucosyltransferase	0.0266	0.1971	0.2332
Echinococcus multilocularis	transfer RNA-Trp	0.0092	0.0525	0.0512
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0287	0.0287
Trichomonas vaginalis	glucosylceramidase, putative	0.0551	0.4337	0.6428
Echinococcus granulosus	phosphorylase b kinase regulatory	0.0071	0.0351	0.0337
Loa Loa (eye worm)	hypothetical protein	0.014	0.0928	0.0928
Echinococcus multilocularis	phosphorylase b kinase regulatory	0.0071	0.0351	0.0337
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0366	0.2807	0.2874
Echinococcus multilocularis	lysosomal alpha glucosidase	0.1232	1	1
Giardia lamblia	Ceramide glucosyltransferase	0.0121	0.0763	0.5
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0181	0.1262	0.1847
Trichomonas vaginalis	alpha-mannosidase 2c1, putative	0.0137	0.0901	0.1309
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.1232	1	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0427	0.3309	0.4897
Schistosoma mansoni	mannosyl-oligosaccharide alpha-12-mannosidase	0.0092	0.0525	0.0621
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.0423	0.3276	0.3267
Schistosoma mansoni	alpha-glucosidase	0.1046	0.8455	1
Loa Loa (eye worm)	myosin heavy chain	0.0071	0.0351	0.0351
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0287	0.0287
Loa Loa (eye worm)	hypothetical protein	0.014	0.0923	0.0923
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0186	0.1303	0.1908
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0525	0.0525
Echinococcus multilocularis	beta galactosidase	0.014	0.0923	0.0911
Echinococcus granulosus	mannosyl oligosaccharide 12 alpha mannosidase	0.0092	0.0525	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0518	0.0518
Trichomonas vaginalis	glucosylceramidase, putative	0.0839	0.6735	1
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0117	0.5
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0092	0.0525	0.0749
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0092	0.0525	0.0749
Brugia malayi	Glycosyl hydrolases family 38 protein	0.0087	0.0484	0.0484
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0223	0.0223
Mycobacterium tuberculosis	Possible conserved exported protein	0.0827	0.6638	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0551	0.4337	0.6428
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0287	0.0287
Echinococcus granulosus	non lysosomal glucosylceramidase	0.0208	0.1489	0.1477
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0287	0.034
Loa Loa (eye worm)	mannosidase	0.0092	0.0525	0.0525
Echinococcus granulosus	fucosidase alpha L 1 tissue	0.0423	0.3276	0.3267
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0484	0.0484
Echinococcus multilocularis	ceramide glucosyltransferase	0.0266	0.1971	0.196
Schistosoma mansoni	lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1)	0.0056	0.0223	0.0264
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0092	0.0525	0.0749
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0351	0.0351
Mycobacterium ulcerans	alpha-mannosidase	0.0137	0.0901	0.1881
Trichomonas vaginalis	glucosylceramidase, putative	0.0551	0.4337	0.6428
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0839	0.6735	0.6735
Trichomonas vaginalis	glucosylceramidase, putative	0.0839	0.6735	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0427	0.3309	1
Schistosoma mansoni	cpg binding protein	0.003	0.0014	0.0016
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0092	0.0525	0.0749
Leishmania major	alpha glucosidase II subunit, putative	0.0427	0.3309	1
Echinococcus granulosus	bile acid beta glucosidase	0.0208	0.1489	0.1477
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0266	0.1971	0.1971
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.0351	0.0489
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0022	0.0022
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0839	0.6735	0.6735
Echinococcus granulosus	endoplasmic reticulum mannosyl oligosaccharide	0.0092	0.0525	0.0512
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0287	0.034
Trichomonas vaginalis	glucosylceramidase, putative	0.0839	0.6735	1
Brugia malayi	hypothetical protein	0.0071	0.0351	0.0351
Trichomonas vaginalis	alpha-glucosidase, putative	0.0427	0.3309	0.4897
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.0351	0.0489
Echinococcus multilocularis	non lysosomal glucosylceramidase	0.0208	0.1489	0.1477
Echinococcus multilocularis	phosphorylase b kinase regulatory	0.0071	0.0351	0.0337
Schistosoma mansoni	bile acid beta-glucosidase-related	0.0208	0.1489	0.1761
Schistosoma mansoni	alpha-glucosidase	0.1046	0.8455	1
Trichomonas vaginalis	mannosyl-oligosaccharide alpha-1,2-mannosidase, putative	0.0092	0.0525	0.0749
Trichomonas vaginalis	glucosylceramidase, putative	0.0839	0.6735	1
Schistosoma mansoni	lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1)	0.0122	0.0778	0.0921
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0181	0.1262	0.1262
Schistosoma mansoni	cpg binding protein	0.003	0.0014	0.0016
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0181	0.1262	0.1847
Echinococcus granulosus	ceramide glucosyltransferase	0.0266	0.1971	0.196
Brugia malayi	Ceramide glucosyltransferase	0.0266	0.1971	0.1971
Trichomonas vaginalis	alpha-glucosidase, putative	0.0181	0.1262	0.1847
Schistosoma mansoni	alpha glucosidase	0.0427	0.3309	0.3914
Trichomonas vaginalis	alpha-glucosidase, putative	0.0427	0.3309	0.4897
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0092	0.0525	0.0749
Trichomonas vaginalis	alpha-glucosidase, putative	0.0427	0.3309	0.4897
Echinococcus granulosus	beta galactosidase	0.014	0.0923	0.0911
Trichomonas vaginalis	alpha-glucosidase, putative	0.0181	0.1262	0.1847
Mycobacterium ulcerans	alpha-L-fucosidase	0.0423	0.3276	1
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0092	0.0525	0.0749
Trypanosoma brucei	lysosomal alpha-mannosidase precursor, putative	0.0122	0.0778	0.0789
Loa Loa (eye worm)	hypothetical protein	0.014	0.0923	0.0923
Echinococcus multilocularis	bile acid beta glucosidase	0.0208	0.1489	0.1477
Trichomonas vaginalis	glucosylceramidase, putative	0.0839	0.6735	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0427	0.3309	0.4897
Brugia malayi	Alpha-L-fucosidase family protein	0.0423	0.3276	0.3276
Onchocerca volvulus		0.0087	0.0484	0.0636
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0287	0.034
Trichomonas vaginalis	mannosyl-oligosaccharide alpha-1,2-mannosidase, putative	0.0092	0.0525	0.0749
Brugia malayi	Glycosyl hydrolases family 38 protein	0.0137	0.0901	0.0901
Trichomonas vaginalis	alpha-glucosidase, putative	0.0181	0.1262	0.1847
Echinococcus granulosus	dnaJ subfamily B	0.0408	0.3156	0.3147
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.0267	0.0316
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0287	0.0274
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0427	0.3309	0.33
Onchocerca volvulus		0.0944	0.7609	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0287	0.034
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0484	0.0484
Echinococcus multilocularis	mannosyl oligosaccharide 1,2 alpha mannosidase	0.0092	0.0525	0.0512
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0287	0.0287
Trichomonas vaginalis	glucosylceramidase, putative	0.0551	0.4337	0.6428
Trypanosoma brucei	glycosyl hydrolase-like protein	0.0181	0.1262	0.255
Brugia malayi	RNA binding protein	0.0063	0.0287	0.0287
Echinococcus granulosus	lysosomal alpha mannosidase	0.0122	0.0778	0.0766
Brugia malayi	phosphorylase B kinase beta regulatory chain	0.0071	0.0351	0.0351
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0186	0.1303	0.1908
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0427	0.3309	0.3309
Echinococcus multilocularis	lysosomal alpha glucosidase	0.1232	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0287	0.034
Brugia malayi	phosphorylase B kinase alpha regulatory chain	0.0071	0.0351	0.0351
Schistosoma mansoni	alpha-l-fucosidase	0.0423	0.3276	0.3874
Trichomonas vaginalis	glucosylceramidase, putative	0.058	0.4584	0.6795
Trichomonas vaginalis	glucosylceramidase, putative	0.0839	0.6735	1
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0287	0.0274
Loa Loa (eye worm)	glycosyl hydrolase family 38 protein	0.0137	0.0901	0.0901
Brugia malayi	TAR-binding protein	0.0063	0.0287	0.0287
Loa Loa (eye worm)	alpha-L-fucosidase	0.0423	0.3276	0.3276
Trichomonas vaginalis	mannosyl-oligosaccharide alpha-1,2-mannosidase, putative	0.0092	0.0525	0.0749
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0092	0.0525	0.0749
Brugia malayi	hypothetical protein	0.0071	0.0351	0.0351
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0427	0.3309	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0351	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0181	0.1262	0.1262
Onchocerca volvulus		0.0087	0.0484	0.0636
Schistosoma mansoni	mannosidase alpha class 2a	0.0087	0.0484	0.0572
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0266	0.1971	0.2591
Trichomonas vaginalis	glucosylceramidase, putative	0.058	0.4584	0.6795
Onchocerca volvulus	Glucosylceramidase homolog	0.0551	0.4337	0.57
Echinococcus granulosus	alpha mannosidase 2	0.0031	0.0022	0.0009
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0181	0.1262	0.1912
Schistosoma mansoni	bile acid beta-glucosidase-related	0.0208	0.1489	0.1761
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0181	0.1262	0.1847
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0427	0.3309	0.3309
Onchocerca volvulus	Phosphorylase b kinase regulatory subunit beta homolog	0.0071	0.0351	0.0461
Echinococcus granulosus	phosphorylase b kinase regulatory	0.0071	0.0351	0.0337
Trichomonas vaginalis	alpha-mannosidase 2c1, putative	0.0076	0.0396	0.0556
Echinococcus multilocularis	lysosomal alpha mannosidase	0.0122	0.0778	0.0766
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0351	0.0351
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0427	0.3309	0.4897
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0043	0.0117	0.5
Echinococcus granulosus	lysosomal alpha glucosidase	0.1232	1	1
Onchocerca volvulus	Putative phosphorylase b kinase regulatory subunit alpha	0.0071	0.0351	0.0461
Trypanosoma cruzi	hypothetical protein, conserved	0.0427	0.3309	1
Onchocerca volvulus	Uncharacterized family 31 glucosidase KIAA1161 homolog	0.0181	0.1262	0.1659
Trichomonas vaginalis	alpha-mannosidase 2c1, putative	0.0082	0.0439	0.0621
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0427	0.3309	0.4897
Schistosoma mansoni	beta-galactosidase	0.014	0.0923	0.1092
Trichomonas vaginalis	alpha-glucosidase, putative	0.0427	0.3309	0.4897

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.27 uM	Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine	ChEMBL.	2842503
IC50 (functional)	= 0.33 uM	Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by dibutyryl cyclic adenosine 3', 5' -monophosphate (dcAMP)	ChEMBL.	2842503
Inhibition (functional)	= 14 %	Percent inhibition of total acid secretion in pylorus-ligated rats at an id dose of 20 mg/kg	ChEMBL.	2842503
Inhibition (binding)	= 30 uM	Evaluated for the inhibition of H+/K+ ATPase enzyme from fundic mucosa of white rabbits	ChEMBL.	2842503

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

PubChem: 10155379

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 74912