TDR Targets

Basic information

Technical information

TDR Targets ID: 256356
Name: 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]eth oxy]phenyl]-2-(2-benzoylanilino)propanoic aci d
MW: 535.59 | Formula: C32H29N3O5
H donors: 2 H acceptors: 4 LogP: 7.35 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OCCN(c1nc2c(o1)cccc2)C
InChi: 1S/C32H29N3O5/c1-35(32-34-27-13-7-8-14-29(27)40-32)19-20-39-24-17-15-22(16-18-24)21-28(31(37)38)33-26-12-6-5-11-25(26)30(36)23-9-3-2-4-10-23/h2-18,28,33H,19-21H2,1H3,(H,37,38)
InChiKey: ZZLLEVLMZDJINU-UHFFFAOYSA-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

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propionic acid
3-[4-[2-(1,3-benzoxazol-2-yl-methylamino)ethoxy]phenyl]-2-[[2-(benzoyl)phenyl]amino]propanoic acid
3-[4-[2-(1,3-benzoxazol-2-yl-methyl-amino)ethoxy]phenyl]-2-[[2-(benzoyl)phenyl]amino]propanoic acid
3-[4-[2-(1,3-benzoxazol-2-yl-methylamino)ethoxy]phenyl]-2-[[2-(oxo-phenylmethyl)phenyl]amino]propanoic acid
3-[4-[2-(1,3-benzoxazol-2-yl-methyl-amino)ethoxy]phenyl]-2-[[2-(benzoyl)phenyl]amino]propionic acid
3-[4-[2-(1,3-benzoxazol-2-yl-methyl-amino)ethoxy]phenyl]-2-[(2-phenylcarbonylphenyl)amino]propanoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	peroxisome proliferator-activated receptor gamma	Starlite/ChEMBL	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
Onchocerca volvulus		0.0009	0.0271	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0271	0.0271
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.0271	0.0271
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0009	0.0271	0.0668
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	0.0271	0.0271
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0009	0.0271	0.0271
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	0.0271	0.0271
Echinococcus multilocularis	FTZ F1 alpha	0.0009	0.0271	0.0271
Echinococcus granulosus	muscleblind protein	0.0164	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0009	0.0271	0.0668
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0009	0.0271	0.0271
Schistosoma mansoni	coup transcription factor	0.0009	0.0271	0.0668
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0009	0.0271	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0271	0.0271
Brugia malayi	nuclear hormone receptor	0.0009	0.0271	0.0271
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0009	0.0271	0.0668
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0009	0.0271	0.0271
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.4066	0.4066
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0271	0.0271
Brugia malayi	photoreceptor-specific nuclear receptor	0.0009	0.0271	0.0271
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0009	0.0271	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0009	0.0271	0.0271
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0009	0.0271	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0009	0.0271	0.0271
Echinococcus multilocularis	ecdysone induced protein 78C	0.0009	0.0271	0.0271
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0009	0.0271	0.0271
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0009	0.0271	0.0668
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0009	0.0271	0.0668
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	0.0271	0.0271
Schistosoma mansoni	nuclear hormone receptor	0.0009	0.0271	0.0668
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0009	0.0271	0.0271
Echinococcus multilocularis	muscleblind protein 1	0.0164	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0271	0.0271
Schistosoma mansoni	tar DNA-binding protein	0.007	0.4066	1
Brugia malayi	ecdysteroid receptor	0.0009	0.0271	0.0271
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0009	0.0271	0.5
Schistosoma mansoni	tar DNA-binding protein	0.007	0.4066	1
Brugia malayi	RNA binding protein	0.007	0.4066	0.4066
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.0271	0.0668
Loa Loa (eye worm)	steroid hormone receptor	0.0009	0.0271	0.0271
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0009	0.0271	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0009	0.0271	0.0271
Echinococcus granulosus	tar DNA binding protein	0.007	0.4066	0.4066
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.0271	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0009	0.0271	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	0.0271	0.0271
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0009	0.0271	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0009	0.0271	0.0271
Brugia malayi	Steroid receptor seven-up type 2	0.0009	0.0271	0.0271
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0009	0.0271	0.0668
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0271	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0271	0.0271
Echinococcus multilocularis	tar DNA binding protein	0.007	0.4066	0.4066
Onchocerca volvulus	Protein ultraspiracle homolog	0.0009	0.0271	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.0271	0.0271
Brugia malayi	TAR-binding protein	0.007	0.4066	0.4066
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0009	0.0271	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0009	0.0271	0.0271
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0009	0.0271	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	0.0271	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0009	0.0271	0.0271
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0009	0.0271	0.0668
Brugia malayi	nuclear receptor NHR-88	0.0009	0.0271	0.0271
Schistosoma mansoni	retinoic acid receptor RXR	0.0009	0.0271	0.0668
Schistosoma mansoni	tar DNA-binding protein	0.007	0.4066	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	0.0271	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0271	0.0271
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.0271	0.0668
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0009	0.0271	0.0271
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.4066	0.4066
Schistosoma mansoni	tar DNA-binding protein	0.007	0.4066	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0009	0.0271	0.0271
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0009	0.0271	0.0271
Loa Loa (eye worm)	TAR-binding protein	0.007	0.4066	0.4066
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.0271	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0271	0.0271
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0009	0.0271	0.0271
Brugia malayi	steroid hormone receptor	0.0009	0.0271	0.0271
Echinococcus granulosus	FTZ F1 alpha	0.0009	0.0271	0.0271
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0009	0.0271	0.0668
Onchocerca volvulus	Bile acid receptor homolog	0.0009	0.0271	0.5
Schistosoma mansoni	tar DNA-binding protein	0.007	0.4066	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0009	0.0271	0.0271
Echinococcus granulosus	ecdysone induced protein 78C	0.0009	0.0271	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0009	0.0271	0.0271
Echinococcus multilocularis	muscleblind protein	0.0164	1	1
Loa Loa (eye worm)	RNA binding protein	0.007	0.4066	0.4066

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= -8.85	in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay	ChEMBL.	9836622
EC50 (functional)	= -8.36	-log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma	ChEMBL.	9836622
Ki (binding)	= -8.83	Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)	ChEMBL.	9836622
Log EC50 (functional)	= 8.36000000000002	-log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma	ChEMBL.	9836622
Log EC50 (functional)	= 8.85000000000003	in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay	ChEMBL.	9836622
Log Ki (binding)	= 8.83	Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)	ChEMBL.	9836622

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: CHEMBL148596
PubChem: 21700457

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 256356