TDR Targets

Basic information

Technical information

TDR Targets ID: 1370030
Name: 4-[[[3-(phenoxy)phenyl]methylamino]methyl]ben zoic acid
MW: 333.38 | Formula: C21H19NO3
H donors: 2 H acceptors: 2 LogP: 1.56 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1ccc(cc1)CNCc1cccc(c1)Oc1ccccc1
InChi: 1S/C21H19NO3/c23-21(24)18-11-9-16(10-12-18)14-22-15-17-5-4-8-20(13-17)25-19-6-2-1-3-7-19/h1-13,22H,14-15H2,(H,23,24)
InChiKey: XTQQTZXTZRUCNS-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

4-[[[3-(phenoxy)benzyl]amino]methyl]benzoic acid
Oprea1_468643
ChemDiv3_013291
4-[[3-(phenoxy)phenyl]methylazaniumylmethyl]benzoate
4-[[3-(phenoxy)phenyl]methylammoniomethyl]benzoate
4-[[3-(phenoxy)benzyl]ammoniomethyl]benzoate

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
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0063	0.006	0.0064
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0064	0.0063	0.0239
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0064	0.0063	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.006	0.0009
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0072	0.0093	0.0042
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Loa Loa (eye worm)	hypothetical protein	0.007	0.0084	0.0034
Schistosoma mansoni	serine/threonine protein kinase	0.0082	0.0127	0.0219
Trichomonas vaginalis	AGC family protein kinase	0.0122	0.0269	1
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0082	0.0127	0.0282
Trichomonas vaginalis	ribosomal protein S6 kinase, 90kD, polypeptide, putative	0.0049	0.0011	0.0271
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0063	0.006	0.0064
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0063	0.006	0.0009
Trichomonas vaginalis	3-phosphoinositide dependent protein kinase-1, putative	0.0049	0.0011	0.0271
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0062	0.0056	0.5
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0082	0.0127	0.0076
Brugia malayi	protein kinase C II.	0.007	0.0086	0.0027
Schistosoma mansoni	serine/threonine-protein kinase	0.0064	0.0063	0.001
Trichomonas vaginalis	AGC family protein kinase	0.0106	0.021	0.7778
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0063	0.006	0.0009
Trichomonas vaginalis	AGC family protein kinase	0.0122	0.0269	1
Trichomonas vaginalis	AGC family protein kinase	0.0063	0.006	0.2105
Echinococcus multilocularis	expressed conserved protein	0.0082	0.0127	0.0282
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0063	0.006	0.0064
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.012	0.0262	0.0212
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0082	0.0127	0.0282
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0082	0.0127	0.0282
Echinococcus granulosus	serine:threonine protein kinase N2	0.0063	0.006	0.0064
Entamoeba histolytica	protein kinase, putative	0.0122	0.0269	0.1022
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.007	0.0086	0.0036
Echinococcus granulosus	cGMP dependent protein kinase	0.0082	0.0127	0.0282
Schistosoma mansoni	serine/threonine-protein kinase	0.0064	0.0063	0.001
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0082	0.0127	0.0282
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0064	0.0063	0.0239
Trichomonas vaginalis	AGC family protein kinase	0.0122	0.0269	1
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Onchocerca volvulus		0.007	0.0084	0.011
Echinococcus granulosus	Protein kinase C brain isozyme	0.007	0.0086	0.015
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Mycobacterium ulcerans	hypothetical protein	0.0078	0.0111	0.5
Entamoeba histolytica	protein kinase 2, putative	0.0062	0.0056	0.0212
Onchocerca volvulus		0.0068	0.0077	0.0086
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0063	0.006	0.0064
Echinococcus granulosus	NDR protein kinase	0.0063	0.006	0.0064
Echinococcus multilocularis	rac serine:threonine kinase	0.0064	0.0063	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Brugia malayi	Protein kinase domain containing protein	0.0106	0.021	0.0151
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0063	0.006	0.0064
Trichomonas vaginalis	AGC family protein kinase	0.0122	0.0269	1
Schistosoma mansoni	serine/threonine protein kinase	0.007	0.0086	0.0086
Echinococcus granulosus	protein kinase c epsilon type	0.007	0.0086	0.015
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0122	0.0269	0.0219
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Brugia malayi	C1-like domain containing protein	0.0072	0.0093	0.0033
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0065	0.0066	0.0016
Brugia malayi	p70 ribosomal S6 kinase beta	0.012	0.0262	0.0203
Trichomonas vaginalis	AGC family protein kinase	0.0122	0.0269	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0062	0.0056	0.0051
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Schistosoma mansoni	serine/threonine protein kinase	0.093	0.3115	1
Trichomonas vaginalis	AGC family protein kinase	0.0122	0.0269	1
Echinococcus granulosus	rho-associated protein kinase 1	0.093	0.3115	1
Echinococcus multilocularis	rho associated protein kinase	0.093	0.3115	1
Echinococcus granulosus	protein kinase c iota type	0.007	0.0086	0.015
Trichomonas vaginalis	AGC family protein kinase	0.0106	0.021	0.7778
Schistosoma mansoni	protein kinase C mu	0.0072	0.0093	0.0108
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0062	0.0056	0.0051
Plasmodium falciparum	cGMP-dependent protein kinase	0.0082	0.0127	1
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Entamoeba histolytica	protein kinase, putative	0.012	0.0262	0.0995
Trichomonas vaginalis	AGC family protein kinase	0.0122	0.0269	1
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Entamoeba histolytica	protein kinase, putative	0.0122	0.0269	0.1022
Toxoplasma gondii	AGC kinase	0.012	0.0262	1
Schistosoma mansoni	serine/threonine protein kinase	0.0082	0.0127	0.0219
Trypanosoma cruzi	Protein kinase B	0.0064	0.0063	1
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0063	0.006	0.0064
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.2884	1	1
Entamoeba histolytica	protein kinase, putative	0.0063	0.006	0.0227
Echinococcus multilocularis	protein kinase c iota type	0.007	0.0086	0.015
Onchocerca volvulus		0.093	0.3115	1
Entamoeba histolytica	hypothetical protein	0.0793	0.2633	1
Trichomonas vaginalis	AGC family protein kinase	0.0108	0.0217	0.8049
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.007	0.0086	0.015
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0101	0.0195	0.7191
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0063	0.006	0.0009
Giardia lamblia	Kinase, AGC PKA	0.0062	0.0056	0.5
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0063	0.006	0.0064
Echinococcus multilocularis	protein kinase c epsilon type	0.007	0.0086	0.015
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0106	0.021	0.016
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0063	0.006	0.0064
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Brugia malayi	Egg laying defective protein 4	0.0082	0.0127	0.0067
Onchocerca volvulus		0.0926	0.3099	0.9949
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Schistosoma mansoni	serine/threonine protein kinase	0.007	0.0086	0.0086
Echinococcus granulosus	serine/threonine protein kinase	0.0064	0.0063	0.0074
Echinococcus granulosus	serine threonine protein kinase nrc	0.0062	0.0056	0.0051
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0011	0.0271
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0063	0.006	0.0009
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0072	0.0093	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0077	0.0027
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0122	0.0269	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.0063	0.006	0.0064
Schistosoma mansoni	serine/threonine protein kinase	0.007	0.0086	0.0086
Echinococcus granulosus	protein kinase C gamma type	0.0063	0.006	0.0064
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0063	0.006	0.0064
Schistosoma mansoni	atypical protein kinase C	0.007	0.0086	0.0086
Brugia malayi	Protein kinase domain containing protein	0.0122	0.0269	0.021

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.5481 um	PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Saccharomyces cerevisiae	ChEMBL23

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: CHEMBL1498864

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1370030