TDR Targets

Basic information

Technical information

TDR Targets ID: 108946
Name: 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]eth oxy]phenyl]-2-phenoxypropanoic acid
MW: 432.468 | Formula: C25H24N2O5
H donors: 1 H acceptors: 3 LogP: 5.44 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(Oc1ccccc1)Cc1ccc(cc1)OCCN(c1nc2c(o1)cccc2)C
InChi: 1S/C25H24N2O5/c1-27(25-26-21-9-5-6-10-22(21)32-25)15-16-30-19-13-11-18(12-14-19)17-23(24(28)29)31-20-7-3-2-4-8-20/h2-14,23H,15-17H2,1H3,(H,28,29)
InChiKey: CSDXBCRDTKBFAL-UHFFFAOYSA-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

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-phenoxy-propanoic acid
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-phenoxy-propionic acid
3-[4-[2-(1,3-benzoxazol-2-yl-methylamino)ethoxy]phenyl]-2-(phenoxy)propanoic acid
3-[4-[2-(1,3-benzoxazol-2-yl-methyl-amino)ethoxy]phenyl]-2-(phenoxy)propanoic acid
3-[4-[2-(1,3-benzoxazol-2-yl-methyl-amino)ethoxy]phenyl]-2-(phenoxy)propionic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	peroxisome proliferator-activated receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	nuclear receptor binding factor, putative	0.018	0.1249	1
Mycobacterium ulcerans	NADPH quinone oxidoreductase FadB4	0.018	0.1249	0.1249
Echinococcus granulosus	acetylcholinesterase	0.0147	0.0985	0.7885
Mycobacterium tuberculosis	Probable NADPH quinone oxidoreductase FadB4 (NADPH:quinone reductase) (zeta-crystallin)	0.018	0.1249	0.1249
Leishmania major	NADP-dependent alcohol dehydrogenase, putative	0.018	0.1249	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.018	0.1249	0.1249
Leishmania major	oxidoreductase-like protein	0.018	0.1249	1
Brugia malayi	Carboxylesterase family protein	0.0147	0.0985	0.0985
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0985	0.0985
Loa Loa (eye worm)	alcohol dehydrogenase class III	0.1265	1	1
Mycobacterium ulcerans	zinc-dependent alcohol dehydrogenase	0.1265	1	1
Mycobacterium ulcerans	NADP-dependent alcohol dehydrogenase Adh	0.018	0.1249	0.1249
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0065	0.0327	0.0327
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0092	0.0737
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0092	0.0092
Mycobacterium leprae	Probable oxidireductase	0.018	0.1249	0.1167
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0985	0.0985
Mycobacterium ulcerans	zinc-containing alcohol dehydrogenase NAD-dependent AdhB	0.1265	1	1
Mycobacterium ulcerans	polyketide synthase	0.018	0.1249	0.1249
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0092	0.0092
Leishmania major	nuclear receptor binding factor-like protein	0.0114	0.0721	0.5442
Leishmania major	quinone oxidoreductase-like protein,alcohol dehydrogenase, zinc-containing-like protein	0.0065	0.0327	0.2032
Mycobacterium tuberculosis	Possible oxidoreductase FadB5	0.018	0.1249	0.1249
Trypanosoma cruzi	oxidoreductase, putative	0.0114	0.0721	0.5442
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0092	0.0092
Brugia malayi	beta-lactamase family protein	0.0036	0.0092	0.0092
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0065	0.0327	0.0327
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0092	0.0092
Echinococcus multilocularis	carboxylesterase 5A	0.0147	0.0985	0.7885
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0092	0.0737
Leishmania major	quinone oxidoreductase, putative	0.018	0.1249	1
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.018	0.1249	0.1249
Leishmania major	hypothetical protein, conserved	0.0065	0.0327	0.2032
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0092	0.0092
Mycobacterium tuberculosis	Probable oxidoreductase	0.018	0.1249	0.1249
Mycobacterium ulcerans	oxidoreductase	0.018	0.1249	0.1249
Brugia malayi	Carboxylesterase family protein	0.0147	0.0985	0.0985
Leishmania major	zinc-binding dehydrogenase-like protein	0.0114	0.0721	0.5442
Trypanosoma cruzi	oxidoreductase, putative	0.018	0.1249	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0092	0.0092
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.018	0.1249	1
Mycobacterium ulcerans	oxidoreductase FadB5	0.018	0.1249	0.1249
Mycobacterium tuberculosis	Probable alcohol dehydrogenase Adh	0.018	0.1249	0.1249
Loa Loa (eye worm)	hypothetical protein	0.018	0.1249	0.1249
Mycobacterium ulcerans	zinc-containing alcohol dehydrogenase NAD dependent AdhB	0.1265	1	1
Mycobacterium tuberculosis	Probable quinone reductase Qor (NADPH:quinone reductase) (zeta-crystallin homolog protein)	0.018	0.1249	0.1249
Mycobacterium ulcerans	zinc-type alcohol dehydrogenase AdhD	0.1265	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0092	0.0092
Echinococcus multilocularis	acetylcholinesterase	0.0147	0.0985	0.7885
Mycobacterium ulcerans	Zn-dependent alcohol dehydrogenase, AdhX	0.018	0.1249	0.1249
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0092	0.0092
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0092	0.0092
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.018	0.1249	0.1249
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0092	0.5
Trypanosoma cruzi	nuclear receptor binding factor, putative	0.018	0.1249	1
Mycobacterium ulcerans	lipase LipD	0.0036	0.0092	0.0092
Entamoeba histolytica	NADP-dependent alcohol dehydrogenase	0.018	0.1249	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0147	0.0985	0.0985
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0092	0.0092
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.018	0.1249	1
Mycobacterium tuberculosis	S-nitrosomycothiol reductase MscR	0.018	0.1249	0.1249
Loa Loa (eye worm)	acetylcholinesterase 1	0.0147	0.0985	0.0985
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0092	0.0092
Echinococcus granulosus	mitochondrial trans 2 enoyl coenzyme A reductase	0.018	0.1249	1
Mycobacterium leprae	Probable alcohol dehydrogenase AdhA	0.018	0.1249	0.1167
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0092	0.0737
Mycobacterium ulcerans	dehydrogenase	0.018	0.1249	0.1249
Mycobacterium ulcerans	quinone reductase Qor	0.018	0.1249	0.1249
Mycobacterium ulcerans	alcohol dehydrogenase AdhA	0.0065	0.0327	0.0327
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0114	0.0721	0.0721
Loa Loa (eye worm)	hypothetical protein	0.018	0.1249	0.1249
Trypanosoma cruzi	hypothetical protein, conserved	0.0065	0.0327	0.2032
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.018	0.1249	0.1249
Trichomonas vaginalis	esterase, putative	0.0036	0.0092	0.0737
Mycobacterium tuberculosis	Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1	0.1085	0.8551	0.8551
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0092	0.0092
Leishmania major	d-xylulose reductase, putative	0.018	0.1249	1
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.018	0.1249	0.1249
Mycobacterium tuberculosis	Possible dehydrogenase	0.018	0.1249	0.1249
Mycobacterium tuberculosis	Probable alcohol dehydrogenase AdhA	0.018	0.1249	0.1249
Mycobacterium leprae	Probable S-nitrosomycothiol reductase MscR	0.1265	1	1
Trypanosoma brucei	oxidoreductase, putative	0.018	0.1249	1
Loa Loa (eye worm)	carboxylesterase	0.0147	0.0985	0.0985
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.018	0.1249	0.1167
Mycobacterium ulcerans	NADP-dependent oxidoreductase	0.0114	0.0721	0.0721
Trypanosoma brucei	Trans-2-enoyl-ACP reductase 1, putative	0.0065	0.0327	0.2032
Loa Loa (eye worm)	hypothetical protein	0.018	0.1249	0.1249
Onchocerca volvulus		0.0114	0.0721	0.0721
Trypanosoma cruzi	oxidoreductase, putative	0.0065	0.0327	0.2032
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0092	0.0092
Brugia malayi	beta-lactamase family protein	0.0036	0.0092	0.0092
Onchocerca volvulus		0.0036	0.0092	0.0092
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0092	0.0737
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0092	0.0092
Mycobacterium tuberculosis	Possible dehydrogenase	0.018	0.1249	0.1249
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.018	0.1249	0.1249
Leishmania major	oxidoreductase, putative	0.018	0.1249	1
Brugia malayi	beta-lactamase	0.0036	0.0092	0.0092
Toxoplasma gondii	type I fatty acid synthase, putative	0.018	0.1249	0.1167
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0092	0.0737
Echinococcus multilocularis	mitochondrial trans 2 enoyl coenzyme A reductase	0.018	0.1249	1
Echinococcus multilocularis	synaptic vesicle membrane protein VAT 1	0.0065	0.0327	0.2619
Trypanosoma brucei	Trans-2-enoyl-ACP reductase 2, putative	0.0114	0.0721	0.5442
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.018	0.1249	1
Onchocerca volvulus		0.0036	0.0092	0.0092
Trypanosoma cruzi	quinone oxidoreductase, putative	0.0065	0.0327	0.2032
Mycobacterium ulcerans	quinone oxidoreductase	0.018	0.1249	0.1249
Mycobacterium ulcerans	oxidoreductase	0.0114	0.0721	0.0721
Toxoplasma gondii	type I fatty acid synthase	0.0065	0.0327	0.0237
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0092	0.0092
Schistosoma mansoni	quinone oxidoreductase	0.0065	0.0327	0.0327
Onchocerca volvulus	Putative alcohol dehydrogenase	0.1265	1	1
Trypanosoma cruzi	quinone oxidoreductase, putative	0.0065	0.0327	0.2032
Mycobacterium ulcerans	NADP-dependent alcohol dehydrogenase AdhC	0.018	0.1249	0.1249
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.018	0.1249	1
Schistosoma mansoni	zinc binding dehydrogenase	0.018	0.1249	0.1249
Entamoeba histolytica	NADP-dependent alcohol dehydrogenase, putative	0.018	0.1249	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0092	0.0092
Toxoplasma gondii	quinone oxidoreductase, putative	0.018	0.1249	0.1167
Mycobacterium tuberculosis	Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase)	0.1265	1	1
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0114	0.0721	0.0721
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0092	0.0092
Mycobacterium tuberculosis	Probable NADP-dependent alcohol dehydrogenase AdhC	0.018	0.1249	0.1249
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0231	0.1666	0.1666
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0092	0.0092
Mycobacterium ulcerans	short-chain dehydrogenase	0.018	0.1249	0.1249
Onchocerca volvulus		0.018	0.1249	0.1249
Trypanosoma cruzi	oxidoreductase, putative	0.018	0.1249	1
Wolbachia endosymbiont of Brugia malayi	NADPH:quinone reductase	0.018	0.1249	0.5
Toxoplasma gondii	Zn-containing alcohol dehydrogenase	0.1265	1	1
Onchocerca volvulus		0.0036	0.0092	0.0092
Echinococcus granulosus	acetylcholinesterase	0.0147	0.0985	0.7885
Echinococcus multilocularis	acetylcholinesterase	0.0147	0.0985	0.7885
Onchocerca volvulus	Fatty acid synthase homolog	0.0114	0.0721	0.0721
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0092	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0092	0.0092
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0092	0.0092
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.018	0.1249	0.1167
Loa Loa (eye worm)	acyl carrier protein	0.0114	0.0721	0.0721
Mycobacterium leprae	Probable polyketide synthase Pks1	0.018	0.1249	0.1167
Mycobacterium ulcerans	zinc-dependent alcohol dehydrogenase AdhE2	0.1265	1	1
Mycobacterium ulcerans	quinone oxidoreductase	0.018	0.1249	0.1249
Mycobacterium tuberculosis	Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB	0.1085	0.8551	0.8551
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.018	0.1249	0.1249
Leishmania major	hypothetical protein, conserved	0.0065	0.0327	0.2032
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0092	0.0092
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.018	0.1249	0.1249
Leishmania major	zinc binding dehydrogenase-like protein	0.018	0.1249	1
Trypanosoma brucei	oxidoreductase, putative	0.018	0.1249	1
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.018	0.1249	0.1249
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.018	0.1249	0.1249
Mycobacterium tuberculosis	Possible quinone oxidoreductase (NADPH:quinone oxidoreductase) (zeta-crystallin)	0.018	0.1249	0.1249
Mycobacterium ulcerans	oxidoreductase	0.0065	0.0327	0.0327
Loa Loa (eye worm)	cytochrome P450 family protein	0.0046	0.0167	0.0167
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0092	0.0092
Loa Loa (eye worm)	oxidoreductase	0.0065	0.0327	0.0327
Echinococcus granulosus	synaptic vesicle membrane protein VAT 1	0.0065	0.0327	0.2619
Mycobacterium leprae	PROBABLE NADP-DEPENDENT ALCOHOL DEHYDROGENASE ADHC	0.018	0.1249	0.1167
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.018	0.1249	0.1249
Entamoeba histolytica	NADP-dependent alcohol dehydrogenase, putative	0.018	0.1249	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0092	0.0092
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0092	0.0092
Echinococcus granulosus	carboxylesterase 5A	0.0147	0.0985	0.7885
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0721	0.0721
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.018	0.1249	1
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.018	0.1249	1
Brugia malayi	Cytochrome P450 family protein	0.0046	0.0167	0.0167
Schistosoma mansoni	alcohol dehydrogenase	0.1265	1	1
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.018	0.1249	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0092	0.0737
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0092	0.0737

Activities

Activity type	Activity value	Assay description	Source	Reference
ED25 (functional)	= 1 uM kg-1	In vivo inhibition of glucose load induced hyperglycaemia in fasted C57B1/6 ob/ob mice.	ChEMBL.	No reference
ED25 (functional)	= 1 uM kg-1	In vivo inhibition of glucose load induced hyperglycaemia in fasted C57B1/6 ob/ob mice.	ChEMBL.	No reference
Ki (binding)	= 0.4 nM	inhibition of [125I]-SB 236636 binding to human PPAR gamma receptor	ChEMBL.	No reference
Ki (binding)	= 0.4 nM	inhibition of [125I]-SB 236636 binding to human PPAR gamma receptor	ChEMBL.	No reference

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: CHEMBL65805
PubChem: 18944089

Bibliographic References

No literature references available for this target.

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Detailed information for compound 108946