TDR Targets

Basic information

Technical information

TDR Targets ID: 339530
Name: 2-[[3-(4-carboxyphenoxy)benzoyl]amino]benzoic acid
MW: 377.347 | Formula: C21H15NO6
H donors: 3 H acceptors: 5 LogP: 3.89 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cccc(c1)Oc1ccc(cc1)C(=O)O)Nc1ccccc1C(=O)O
InChi: 1S/C21H15NO6/c23-19(22-18-7-2-1-6-17(18)21(26)27)14-4-3-5-16(12-14)28-15-10-8-13(9-11-15)20(24)25/h1-12H,(H,22,23)(H,24,25)(H,26,27)
InChiKey: VOHDOXUHCCVGJN-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

2-[[[3-(4-carboxyphenoxy)phenyl]-oxomethyl]amino]benzoic acid
2-[[3-(4-carboxyphenoxy)phenyl]carbonylamino]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Enterococcus faecalis (strain ATCC 700802 / V583)	Beta-ketoacyl-ACP synthase III	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Neospora caninum	3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium knowlesi	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	Get druggable targets OG5_129509	All targets in OG5_129509
Chlamydia trachomatis	oxoacyl-ACP synthase III	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium berghei	apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Conserved hypothetical protein	Beta-ketoacyl-ACP synthase III	321 aa	310 aa	21.9 %
Schistosoma japonicum	ko:K01641 hydroxymethylglutaryl-CoA synthase [EC2.3.3.10], putative	Beta-ketoacyl-ACP synthase III	321 aa	271 aa	22.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	beta tubulin	0.0025	0	0.5
Echinococcus granulosus	beta tubulin	0.0025	0	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0025	0	0.5
Loa Loa (eye worm)	tubulin beta-1 chain	0.0025	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Echinococcus granulosus	tubulin beta 1 chain	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0025	0	0.5
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Loa Loa (eye worm)	tubulin beta-4 chain	0.0025	0	0.5
Brugia malayi	beta-tubulin, identical	0.0025	0	0.5
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	1	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0682	1
Echinococcus multilocularis	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0025	0	0.5
Echinococcus multilocularis	tubulin beta 1 chain	0.0025	0	0.5
Toxoplasma gondii	beta tubulin	0.0025	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0025	0	0.5
Echinococcus granulosus	tubulin beta 4A class IVa	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0025	0	0.5
Trypanosoma brucei	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0682	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0	0.5
Echinococcus multilocularis	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Trypanosoma brucei	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Trypanosoma brucei	beta tubulin	0.0025	0	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0025	0	0.5
Loa Loa (eye worm)	tubulin beta-2A chain	0.0025	0	0.5
Giardia lamblia	Beta tubulin	0.0025	0	0.5
Loa Loa (eye worm)	tubulin beta chain	0.0025	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0682	1
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	1	0.5
Giardia lamblia	Beta tubulin	0.0025	0	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0025	0	0.5
Echinococcus granulosus	beta tubulin	0.0025	0	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0682	1
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	1	1
Schistosoma mansoni	tubulin subunit beta	0.0025	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0025	0	0.5
Trypanosoma brucei	beta tubulin	0.0025	0	0.5
Loa Loa (eye worm)	beta-tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0025	0	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0025	0	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0025	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0025	0	0.5
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	1	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	1	0.5
Trichomonas vaginalis	tubulin, putative	0.0025	0	0.5
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	1	0.5
Toxoplasma gondii	beta-tubulin, putative	0.0025	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0682	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0	0.5
Giardia lamblia	Beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0025	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0	0.5
Brugia malayi	Tubulin beta-1 chain	0.0025	0	0.5
Trichomonas vaginalis	tubulin alpha chain, putative	0.0025	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0	0.5
Echinococcus granulosus	tubulin subunit beta	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.357	Inhibition of Enterococcus faecalis FabH by FabD/FabH coupled assay	ChEMBL.	17707951
IC50 (binding)	= 4.4 uM	Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III	ChEMBL.	15743201
IC50 (binding)	= 4.4 uM	Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III	ChEMBL.	15743201

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: CHEMBL193374
PubChem: 11383328

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 339530