TDR Targets

Basic information

Technical information

TDR Targets ID: 416565
Name: 3-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino ]benzoic acid
MW: 361.391 | Formula: C22H19NO4
H donors: 2 H acceptors: 3 LogP: 4.31 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccc(c1)C(=O)O)COc1ccc(cc1)c1ccc(cc1)C
InChi: 1S/C22H19NO4/c1-15-5-7-16(8-6-15)17-9-11-20(12-10-17)27-14-21(24)23-19-4-2-3-18(13-19)22(25)26/h2-13H,14H2,1H3,(H,23,24)(H,25,26)
InChiKey: AOWLRVRJTQSOOI-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-[4-(p-tolyl)phenoxy]acetyl]amino]benzoic acid
3-[[1-oxo-2-[4-(p-tolyl)phenoxy]ethyl]amino]benzoic acid
3-[2-[4-(4-methylphenyl)phenoxy]ethanoylamino]benzoic acid
3-[[2-[4-(4-methylphenyl)phenoxy]-1-oxoethyl]amino]benzoic acid
Oprea1_824103

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
Brugia malayi	Niemann-Pick C1 protein precursor	0.0069	0.0954	0.9979
Trichomonas vaginalis	aldo/keto reductase, putative	0.0042	0.0488	0.0488
Mycobacterium tuberculosis	Probable oxidoreductase	0.0042	0.0488	0.5
Trypanosoma brucei	prostaglandin f synthase	0.0042	0.0488	0.0458
Onchocerca volvulus		0.0042	0.0488	0.5
Echinococcus granulosus	acetylcholinesterase	0.0069	0.0956	0.0927
Trichomonas vaginalis	aldo-keto reductase, putative	0.0042	0.0488	0.0488
Echinococcus granulosus	aldo keto reductase	0.0042	0.0488	0.0458
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0042	0.0488	0.0458
Echinococcus multilocularis	geminin	0.0138	0.2155	0.213
Leishmania major	prostaglandin f synthase, putative	0.0042	0.0488	0.0488
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0042	0.0488	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0956	1
Echinococcus granulosus	geminin	0.0138	0.2155	0.213
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0043	0.0511	0.0023
Trypanosoma cruzi	aldo/keto reductase, putative	0.0042	0.0488	0.0458
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.006	0.0791	0.0762
Echinococcus granulosus	Niemann Pick C1 protein	0.0123	0.1899	0.1873
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.006	0.0791	0.822
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0042	0.0488	0.0458
Echinococcus granulosus	sterol regulatory element binding protein	0.0054	0.0696	0.0666
Trichomonas vaginalis	aldo-keto reductase, putative	0.0042	0.0488	0.0488
Schistosoma mansoni	aldo-keto reductase	0.0042	0.0488	0.0458
Schistosoma mansoni	patched 1	0.0054	0.0696	0.0666
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0042	0.0488	0.0458
Echinococcus multilocularis	acetylcholinesterase	0.0069	0.0956	0.0927
Loa Loa (eye worm)	oxidoreductase	0.0042	0.0488	0.4939
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0028	0.0239	0.0239
Trichomonas vaginalis	aldo-keto reductase, putative	0.0042	0.0488	0.0488
Echinococcus multilocularis	aldo keto reductase	0.0042	0.0488	0.0458
Onchocerca volvulus		0.0042	0.0488	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0042	0.0488	0.0458
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.006	0.0791	0.0762
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0042	0.0488	0.0458
Trichomonas vaginalis	aldo/keto reductase, putative	0.0042	0.0488	0.0488
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0042	0.0488	0.0458
Leishmania major	aldo-keto reductase-like protein	0.0042	0.0488	0.0488
Loa Loa (eye worm)	oxidoreductase	0.0042	0.0488	0.4939
Trichomonas vaginalis	aldo/keto reductase, putative	0.0042	0.0488	0.0488
Trichomonas vaginalis	aldo-keto reductase, putative	0.0042	0.0488	0.0488
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0586	1	1
Onchocerca volvulus		0.0042	0.0488	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0042	0.0488	0.0488
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0042	0.0488	0.0458
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0586	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0042	0.0488	0.0488
Loa Loa (eye worm)	oxidoreductase	0.0042	0.0488	0.4939
Echinococcus multilocularis	aldo keto reductase	0.0042	0.0488	0.0458
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0054	0.0696	0.7182
Schistosoma mansoni	hypothetical protein	0.0138	0.2155	0.213
Echinococcus granulosus	hypothetical protein	0.0042	0.0488	0.0458
Schistosoma mansoni	hypothetical protein	0.0586	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0042	0.0488	0.0488
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0028	0.0239	0.0239
Trichomonas vaginalis	aldo-keto reductase, putative	0.0042	0.0488	0.0488
Trichomonas vaginalis	aldo-keto reductase, putative	0.0042	0.0488	0.0488
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0043	0.0511	0.048
Echinococcus multilocularis	expressed conserved protein	0.0065	0.0881	0.0852
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0042	0.0488	0.0458
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.006	0.0791	0.0791
Giardia lamblia	Aldose reductase	0.0042	0.0488	0.0488
Echinococcus granulosus	carboxylesterase 5A	0.0069	0.0956	0.0927
Toxoplasma gondii	aldose reductase, putative	0.0042	0.0488	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0069	0.0956	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0042	0.0488	0.0488
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.006	0.0791	0.0762
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0028	0.0239	0.0239
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0042	0.0488	0.0488
Echinococcus multilocularis	carboxylesterase 5A	0.0069	0.0956	0.0927
Echinococcus granulosus	aldo keto reductase	0.0042	0.0488	0.0458
Echinococcus multilocularis	Niemann Pick C1 protein	0.0123	0.1899	0.1873
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0043	0.0511	0.048
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0042	0.0488	0.0458
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0956	1
Schistosoma mansoni	hypothetical protein	0.0028	0.0249	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0696	0.7182
Echinococcus granulosus	aldehyde reductase	0.003	0.0275	0.0244
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0043	0.0511	0.5179
Plasmodium falciparum	nitric oxide synthase, putative	0.0016	0.0032	0.5
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0043	0.0511	0.048
Brugia malayi	CHE-14 protein	0.0054	0.0696	0.7182
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0042	0.0488	0.0458
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0042	0.0488	0.0488
Echinococcus granulosus	acetylcholinesterase	0.0069	0.0956	0.0927
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0488	0.4939
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0069	0.0956	0.0927
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.006	0.0791	0.0762
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0042	0.0488	0.4939
Schistosoma mansoni	hypothetical protein	0.0028	0.0249	0.0217
Trichomonas vaginalis	aldo-keto reductase, putative	0.0042	0.0488	0.0488
Onchocerca volvulus		0.0042	0.0488	0.5
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.006	0.0791	1
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0586	1	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0069	0.0954	0.0925
Schistosoma mansoni	hypothetical protein	0.0028	0.0249	0.0217
Loa Loa (eye worm)	hypothetical protein	0.006	0.0791	0.822
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0043	0.0511	0.048
Loa Loa (eye worm)	oxidoreductase	0.0042	0.0488	0.4939
Echinococcus multilocularis	protein dispatched 1	0.0058	0.0769	0.0739
Schistosoma mansoni	pol-related	0.0042	0.0488	0.0458
Mycobacterium ulcerans	oxidoreductase	0.0042	0.0488	0.6008
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0043	0.0511	0.048
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0586	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0042	0.0488	0.0458
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0094	0.1401	0.1373
Echinococcus multilocularis	transcription factor Dp 1	0.0025	0.0191	0.0159
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0586	1	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0954	0.9979
Loa Loa (eye worm)	carboxylesterase	0.0069	0.0956	1
Onchocerca volvulus		0.0042	0.0488	0.5
Schistosoma mansoni	aldo-keto reductase	0.0042	0.0488	0.0458
Echinococcus multilocularis	aldehyde reductase	0.003	0.0275	0.0244
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0042	0.0488	0.0458
Schistosoma mansoni	hypothetical protein	0.0028	0.0249	0.0217
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0042	0.0488	0.0458
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0028	0.0239	0.0239
Loa Loa (eye worm)	oxidoreductase	0.0042	0.0488	0.4939
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0586	1	1
Onchocerca volvulus		0.0042	0.0488	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.0696	0.0696
Echinococcus granulosus	Protein patched homolog 1	0.0054	0.0696	0.0666
Echinococcus granulosus	Niemann Pick C1 protein	0.0069	0.0954	0.0925
Trichomonas vaginalis	conserved hypothetical protein	0.0586	1	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0054	0.0696	0.0666
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0042	0.0488	0.4939
Brugia malayi	Carboxylesterase family protein	0.0069	0.0956	1
Echinococcus granulosus	transcription factor Dp 1	0.0025	0.0191	0.0159
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0042	0.0488	0.4939
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0016	0.0032	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0042	0.0488	0.0458
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0586	1	1
Echinococcus granulosus	aldo keto reductase	0.0042	0.0488	0.0458
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0069	0.0954	0.049
Echinococcus granulosus	expressed conserved protein	0.0065	0.0881	0.0852
Brugia malayi	Carboxylesterase family protein	0.0069	0.0956	1
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.006	0.0791	0.0762
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0042	0.0488	0.0458
Trichomonas vaginalis	sulfite reductase, putative	0.0016	0.0032	0.0032
Brugia malayi	Cytochrome P450 family protein	0.0017	0.0052	0.0217
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0586	1	1
Echinococcus multilocularis	aldo keto reductase	0.0042	0.0488	0.0458
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0042	0.0488	0.0458
Echinococcus multilocularis	protein patched	0.0054	0.0696	0.0666
Entamoeba histolytica	hypothetical protein, conserved	0.0586	1	1
Giardia lamblia	Rrm3p helicase	0.0586	1	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0043	0.0511	0.048
Loa Loa (eye worm)	cytochrome P450 family protein	0.0017	0.0052	0.0217
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0042	0.0488	0.0488
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0042	0.0488	0.0458
Trichomonas vaginalis	aldo-keto reductase, putative	0.0042	0.0488	0.0488
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0043	0.0511	0.0511
Schistosoma mansoni	hypothetical protein	0.0138	0.2155	0.213
Giardia lamblia	Aldose reductase	0.0042	0.0488	0.0488
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0042	0.0488	0.0458
Echinococcus multilocularis	aldo keto reductase	0.0042	0.0488	0.0458
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0042	0.0488	0.0458
Trichomonas vaginalis	aldo-keto reductase, putative	0.0042	0.0488	0.0488
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0016	0.0032	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0383	0.3804
Leishmania major	p450 reductase, putative	0.0016	0.0032	0.0032
Trypanosoma brucei	aldo-keto reductase, putative	0.0042	0.0488	0.0458
Echinococcus multilocularis	acetylcholinesterase	0.0069	0.0956	0.0927
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.006	0.0791	0.0762
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0042	0.0488	0.0458
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0042	0.0488	0.0488
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0043	0.0511	0.5179
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0586	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0042	0.0488	0.0458
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0042	0.0488	0.4939

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 23.2 uM	Inhibition of hypoxia induced HIF1 transcriptional activity in human Hep3B cells by cell-based HRE reporter assay	ChEMBL.	17328532
IC50 (functional)	> 30 uM	Inhibition of hypoxia induced HIF1 transcriptional activity in human AGS cells by cell-based HRE reporter assay	ChEMBL.	17328532
IC50 (functional)	> 30 uM	Inhibition of hypoxia induced HIF1 transcriptional activity in human AGS cells by cell-based HRE reporter assay	ChEMBL.	17328532

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: 16124724

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 416565