TDR Targets

Basic information

Technical information

TDR Targets ID: 438036
Name: 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-pro pan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-met hylamino]benzoic acid
MW: 573.852 | Formula: C28H23Cl3N2O5
H donors: 1 H acceptors: 4 LogP: 7.09 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: Clc1cc(ccc1C(=O)N(c1cccc(c1)C(=O)O)C)OCc1c(onc1c1c(Cl)cccc1Cl)C(C)C
InChi: 1S/C28H23Cl3N2O5/c1-15(2)26-20(25(32-38-26)24-21(29)8-5-9-22(24)30)14-37-18-10-11-19(23(31)13-18)27(34)33(3)17-7-4-6-16(12-17)28(35)36/h4-13,15H,14H2,1-3H3,(H,35,36)
InChiKey: OQAKDJLSFYPIPF-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]-methyl-amino]benzoic acid
3-[[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-isopropyl-4-isoxazolyl]methoxy]phenyl]-oxomethyl]-methylamino]benzoic acid
3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]carbonyl-methyl-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
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0306	0.3134	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0306	0.3134	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.019	0.1457	0.2492
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Loa Loa (eye worm)	hypothetical protein	0.01	0.0148	0.0253
Loa Loa (eye worm)	animal heme peroxidase	0.0215	0.1815	0.3103
Giardia lamblia	GTOR	0.0159	0.1003	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Onchocerca volvulus	Epoxide hydrolase 1 homolog	0.0493	0.5847	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0306	0.3134	0.3134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0159	0.1003	0.6526
Echinococcus multilocularis	peroxidasin	0.0215	0.1815	0.1815
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Brugia malayi	Peroxidasin	0.0215	0.1815	0.579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0159	0.1003	0.6526
Loa Loa (eye worm)	animal heme peroxidase	0.0215	0.1815	0.3103
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0132	0.0621	0.198
Brugia malayi	Animal haem peroxidase family protein	0.0215	0.1815	0.579
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0558	0.6779	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0159	0.1003	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0215	0.1815	0.3103
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0159	0.1003	0.1003
Leishmania major	hypothetical protein, conserved	0.0296	0.2994	0.3446
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Echinococcus granulosus	peroxidasin	0.0215	0.1815	0.1815
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.019	0.1457	0.0787
Echinococcus granulosus	serine protein kinase ATM	0.0132	0.0621	0.0621
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0132	0.0621	0.3608
Schistosoma mansoni	peroxidasin	0.0215	0.1815	0.579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Brugia malayi	Blistered cuticle protein 3	0.0215	0.1815	0.579
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0306	0.3134	0.3134
Schistosoma mansoni	peroxidasin	0.0215	0.1815	0.579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Echinococcus multilocularis	sodium channel protein	0.0558	0.6779	0.6779
Loa Loa (eye worm)	hydrolase	0.0493	0.5847	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0148	0.1017
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0159	0.1003	0.3199
Echinococcus multilocularis	serine protein kinase ATM	0.0132	0.0621	0.0621
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0178	0.0305
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0159	0.1003	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0159	0.1003	0.3199
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0558	0.6779	0.6779
Brugia malayi	hydrolase, alpha/beta fold family protein	0.0245	0.225	0.7178
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.019	0.1457	1
Brugia malayi	hypothetical protein	0.0215	0.1815	0.579
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0159	0.1003	0.3199
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.078	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.019	0.1457	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0159	0.1003	0.1003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0306	0.3134	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Echinococcus granulosus	sodium channel protein	0.0558	0.6779	0.6779
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0132	0.0621	0.198
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Trypanosoma cruzi	target of rapamycin kinase 3	0.0159	0.1003	0.3199
Toxoplasma gondii	FATC domain-containing protein	0.0132	0.0621	0.5528
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Trypanosoma cruzi	hypothetical protein, conserved	0.0266	0.2551	0.8139
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Brugia malayi	Animal haem peroxidase family protein	0.0215	0.1815	0.579
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0121	0.0455	0.4536
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0159	0.1003	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0102	0.0178	0.0568
Loa Loa (eye worm)	animal heme peroxidase	0.0215	0.1815	0.3103
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0121	0.0455	0.3121
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0159	0.1003	0.3199
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0132	0.0621	0.4258
Trichomonas vaginalis	conserved hypothetical protein	0.01	0.0148	0.1017
Brugia malayi	Animal haem peroxidase family protein	0.0215	0.1815	0.579
Loa Loa (eye worm)	animal heme peroxidase	0.0215	0.1815	0.3103
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0306	0.3134	1
Brugia malayi	Animal haem peroxidase family protein	0.0215	0.1815	0.579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0132	0.0621	0.198
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1815	0.3103
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0159	0.1003	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0159	0.1003	0.6526
Entamoeba histolytica	hypothetical protein	0.0132	0.0621	0.6189
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.1003	0.6879
Loa Loa (eye worm)	phosphatidylinositol 3	0.0159	0.1003	0.1715
Brugia malayi	Animal haem peroxidase family protein	0.0215	0.1815	0.579

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)	= 3.1 uM	Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity	ChEMBL.	17292610
EC50 (functional)	= 3.1 uM	Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity	ChEMBL.	17292610
EC50 (functional)	= 3.1 uM	Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay	ChEMBL.	22583617
Efficacy (functional)	= 45 %	Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay relative to GW4064	ChEMBL.	22583617

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: CHEMBL429794
PubChem: 24757274

Bibliographic References

2 literature references were 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 438036