TDR Targets

Basic information

Technical information

TDR Targets ID: 438037
Name: 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-pro pan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-pro pylamino]benzoic acid
MW: 601.905 | Formula: C30H27Cl3N2O5
H donors: 1 H acceptors: 4 LogP: 7.98 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCCN(C(=O)c1ccc(cc1Cl)OCc1c(onc1c1c(Cl)cccc1Cl)C(C)C)c1cccc(c1)C(=O)O
InChi: 1S/C30H27Cl3N2O5/c1-4-13-35(19-8-5-7-18(14-19)30(37)38)29(36)21-12-11-20(15-25(21)33)39-16-22-27(34-40-28(22)17(2)3)26-23(31)9-6-10-24(26)32/h5-12,14-15,17H,4,13,16H2,1-3H3,(H,37,38)
InChiKey: OXSYMQGQTUQXLF-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-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]benzoyl]-propyl-amino]benzoic acid
3-[[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-isopropyl-4-isoxazolyl]methoxy]phenyl]-oxomethyl]-propylamino]benzoic acid
3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]carbonyl-propyl-amino]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear receptor subfamily 1, group H, member 4	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	nuclear receptor subfamily 1, group H, member 4	476 aa	402 aa	28.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	protein jagged 1	0.0017	0.1253	0.1253
Brugia malayi	Cadherin domain containing protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0054	1	1
Echinococcus multilocularis	fibropellin Ia	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Echinococcus multilocularis	neurogenic locus protein delta	0.0017	0.1253	0.1253
Echinococcus multilocularis	protein jagged 2	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0054	1	1
Echinococcus multilocularis	slit 2 protein	0.0017	0.1253	0.1253
Echinococcus multilocularis	protein jagged 1	0.0017	0.1253	0.1253
Brugia malayi	Animal haem peroxidase family protein	0.0054	1	1
Onchocerca volvulus	Peroxidase homolog	0.0054	1	1
Schistosoma mansoni	hypothetical protein	0.0017	0.1253	0.1253
Giardia lamblia	High cysteine protein	0.0017	0.1253	0.5
Loa Loa (eye worm)	notch protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Onchocerca volvulus	Putative cubilin	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Schistosoma mansoni	hypothetical protein	0.0017	0.1253	0.1253
Schistosoma mansoni	hypothetical protein	0.0017	0.1253	0.1253
Echinococcus granulosus	notch	0.0017	0.1253	0.1253
Schistosoma mansoni	hypothetical protein	0.0017	0.1253	0.1253
Brugia malayi	EGF-like domain containing protein	0.0017	0.1253	0.1253
Schistosoma mansoni	notch	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0017	0.1253	0.1253
Echinococcus multilocularis	neural cadherin	0.0017	0.1253	0.1253
Brugia malayi	EGF-like domain containing protein	0.0017	0.1253	0.1253
Brugia malayi	Peroxidasin	0.0054	1	1
Echinococcus multilocularis	neurogenic locus protein delta	0.0017	0.1253	0.1253
Brugia malayi	notch-like transmembrane receptor	0.0017	0.1253	0.1253
Onchocerca volvulus		0.0017	0.1253	0.1253
Brugia malayi	EGF-like domain containing protein	0.0017	0.1253	0.1253
Echinococcus granulosus	protein jagged 2	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Echinococcus granulosus	neurogenic locus notch protein	0.0017	0.1253	0.1253
Echinococcus granulosus	fibropellin Ia	0.0017	0.1253	0.1253
Onchocerca volvulus		0.0054	1	1
Echinococcus granulosus	protein jagged 1	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Brugia malayi	EGF-like domain containing protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	animal heme peroxidase	0.0054	1	1
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0017	0.1253	0.1253
Brugia malayi	Blistered cuticle protein 3	0.0054	1	1
Echinococcus granulosus	neurogenic locus protein delta	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Brugia malayi	Animal haem peroxidase family protein	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Echinococcus multilocularis	peroxidasin	0.0054	1	1
Echinococcus granulosus	slit 2 protein	0.0017	0.1253	0.1253
Schistosoma mansoni	notch	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Brugia malayi	Animal haem peroxidase family protein	0.0054	1	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0017	0.1253	0.1253
Brugia malayi	Cadherin domain containing protein	0.0017	0.1253	0.1253
Brugia malayi	Calcium binding EGF domain containing protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	animal heme peroxidase	0.0054	1	1
Toxoplasma gondii	EGF family domain-containing protein	0.0017	0.1253	0.5
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0017	0.1253	0.1253
Brugia malayi	Muscle positioning protein 4	0.0017	0.1253	0.1253
Echinococcus granulosus	delta-like protein 1	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Onchocerca volvulus		0.0054	1	1
Onchocerca volvulus	Peroxidase homolog	0.0054	1	1
Brugia malayi	GCC2 and GCC3 family protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Echinococcus granulosus	neural cadherin	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	Notch2	0.0017	0.1253	0.1253
Schistosoma mansoni	hypothetical protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	animal heme peroxidase	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Onchocerca volvulus	Dual oxidase homolog	0.0054	1	1
Echinococcus multilocularis	notch	0.0017	0.1253	0.1253
Onchocerca volvulus		0.0017	0.1253	0.1253
Echinococcus granulosus	peroxidasin	0.0054	1	1
Echinococcus granulosus	neurogenic locus notch protein	0.0017	0.1253	0.1253
Echinococcus multilocularis	protein jagged 1	0.0017	0.1253	0.1253
Echinococcus granulosus	neurogenic locus notch protein 4	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Brugia malayi	Calcium binding EGF domain containing protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	blistered cuticle protein 3	0.0054	1	1
Onchocerca volvulus		0.0017	0.1253	0.1253
Onchocerca volvulus		0.0017	0.1253	0.1253
Brugia malayi	Calcium binding EGF domain containing protein	0.0017	0.1253	0.1253
Onchocerca volvulus	Peroxidasin homolog	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Schistosoma mansoni	notch	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Schistosoma mansoni	peroxidasin	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0054	1	1
Schistosoma mansoni	notch	0.0017	0.1253	0.1253
Onchocerca volvulus	Slit protein homolog	0.0017	0.1253	0.1253
Schistosoma mansoni	septate junction protein	0.0017	0.1253	0.1253
Echinococcus granulosus	protein jagged 2	0.0017	0.1253	0.1253
Onchocerca volvulus	Neurogenic locus notch homolog	0.0017	0.1253	0.1253
Schistosoma mansoni	hypothetical protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Schistosoma mansoni	slit	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Brugia malayi	Delta serrate ligand family protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Schistosoma mansoni	hypothetical protein	0.0017	0.1253	0.1253
Brugia malayi	EGF-like domain containing protein	0.0017	0.1253	0.1253
Schistosoma mansoni	peroxidasin	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Echinococcus multilocularis	neurogenic locus notch protein	0.0017	0.1253	0.1253
Onchocerca volvulus		0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Schistosoma mansoni	laminin gamma-3 chain	0.0017	0.1253	0.1253
Schistosoma mansoni	cell polarity protein	0.0017	0.1253	0.1253
Onchocerca volvulus	Chorion peroxidase homolog	0.0054	1	1
Schistosoma mansoni	notch	0.0017	0.1253	0.1253
Brugia malayi	EGF-like domain containing protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Onchocerca volvulus		0.0054	1	1
Brugia malayi	EGF-like domain containing protein	0.0017	0.1253	0.1253
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Schistosoma mansoni	notch	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0054	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Inhibition of FXR in HEK293 cells in presence of CDCA at 100 uM by GAL4 transactivation activity	ChEMBL.	17292610
Activity (binding)	0	Inhibition of FXR in HEK293 cells in presence of CDCA at 100 uM by GAL4 transactivation activity	ChEMBL.	17292610
EC50 (functional)	= 2.1 uM	Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity	ChEMBL.	17292610
EC50 (functional)	= 2.1 uM	Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity	ChEMBL.	17292610

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: CHEMBL233484
PubChem: 24757275

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 438037