TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 310.304 | Formula: C17H14N2O4
H donors: 3 H acceptors: 5 LogP: 2.15 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C(=CC(=O)c2c1nccc2)NCCc1ccc(c(c1)O)O
InChi: 1S/C17H14N2O4/c20-13-4-3-10(8-15(13)22)5-7-18-12-9-14(21)11-2-1-6-19-16(11)17(12)23/h1-4,6,8-9,18,20,22H,5,7H2
InChiKey: MRNXQPZAPRGMKF-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ezrin	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	ezrin	Get druggable targets OG5_129438	All targets in OG5_129438
Schistosoma mansoni	merlin/moesin/ezrin/radixin	Get druggable targets OG5_129438	All targets in OG5_129438
Schistosoma mansoni	merlin/moesin/ezrin/radixin	Get druggable targets OG5_129438	All targets in OG5_129438
Loa Loa (eye worm)	moesin	Get druggable targets OG5_129438	All targets in OG5_129438
Schistosoma mansoni	merlin/moesin/ezrin/radixin	Get druggable targets OG5_129438	All targets in OG5_129438
Echinococcus multilocularis	H17g protein, tegumental antigen	Get druggable targets OG5_129438	All targets in OG5_129438
Echinococcus granulosus	ezrin	Get druggable targets OG5_129438	All targets in OG5_129438
Schistosoma japonicum	IPR011259,Ezrin/radixin/moesin, C-terminal,domain-containing	Get druggable targets OG5_129438	All targets in OG5_129438
Echinococcus multilocularis	radixin	Get druggable targets OG5_129438	All targets in OG5_129438
Echinococcus granulosus	radixin	Get druggable targets OG5_129438	All targets in OG5_129438
Schistosoma japonicum	ko:K08007 villin 2 (ezrin), putative	Get druggable targets OG5_129438	All targets in OG5_129438
Echinococcus granulosus	H17g protein tegumental antigen	Get druggable targets OG5_129438	All targets in OG5_129438
Brugia malayi	Moesin/ezrin/radixin homolog 1	Get druggable targets OG5_129438	All targets in OG5_129438

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
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.02	0.6548	1
Schistosoma mansoni	serine/threonine-protein kinase	0.02	0.6548	1
Brugia malayi	protein kinase C II.	0.0103	0.3232	0.3164
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0099	0.0099
Trichomonas vaginalis	AGC family protein kinase	0.03	1	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0197	0.6472	0.9882
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.02	0.6548	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0103	0.3232	0.3232
Trichomonas vaginalis	AGC family protein kinase	0.03	1	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.0197	0.6472	0.9882
Trichomonas vaginalis	AGC family protein kinase	0.0103	0.3232	0.0111
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.02	0.6548	0.5
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0103	0.3232	0.4858
Trichomonas vaginalis	AGC family protein kinase	0.0103	0.3232	0.0111
Schistosoma mansoni	serine/threonine protein kinase	0.0103	0.3232	0.4936
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0103	0.3232	0.3232
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0103	0.3232	0.4858
Echinococcus granulosus	serine/threonine protein kinase	0.02	0.6548	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.03	1	1
Brugia malayi	Protein kinase domain containing protein	0.0103	0.3232	0.3164
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0099	0.0099
Entamoeba histolytica	protein kinase 2, putative	0.02	0.6548	0.4899
Brugia malayi	Moesin/ezrin/radixin homolog 1	0.0061	0.1784	0.1701
Schistosoma mansoni	serine/threonine protein kinase	0.0103	0.3232	0.4936
Echinococcus granulosus	Protein kinase C brain isozyme	0.0103	0.3232	0.4858
Entamoeba histolytica	protein kinase, putative	0.03	1	1
Trichomonas vaginalis	AGC family protein kinase	0.03	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0103	0.3232	0.4936
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0099	0.0099
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0103	0.3232	0.4858
Echinococcus multilocularis	radixin	0.0033	0.0851	0.1166
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0103	0.3232	0.4858
Echinococcus multilocularis	nervana 2	0.0197	0.6472	0.9882
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0103	0.3232	0.3232
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.02	0.6548	0.5
Trichomonas vaginalis	AGC family protein kinase	0.03	1	1
Schistosoma mansoni	hypothetical protein	0.0012	0.0099	0.0152
Entamoeba histolytica	PH domain containing protein kinase, putative	0.02	0.6548	0.4899
Trichomonas vaginalis	AGC family protein kinase	0.03	1	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0103	0.3232	0.4858
Echinococcus multilocularis	rac serine:threonine kinase	0.02	0.6548	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0103	0.3232	0.4858
Giardia lamblia	Kinase, AGC PKA	0.02	0.6548	0.5
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0103	0.3232	0.4858
Echinococcus multilocularis	serine threonine protein kinase	0.0103	0.3232	0.4858
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0103	0.3232	0.4858
Brugia malayi	Protein kinase domain containing protein	0.0103	0.3232	0.3164
Trichomonas vaginalis	AGC family protein kinase	0.03	1	1
Loa Loa (eye worm)	moesin	0.0061	0.1784	0.1784
Brugia malayi	neurofibromatosis homolog protein 1	0.0035	0.0898	0.0807
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.03	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.3232	0.3232
Entamoeba histolytica	protein kinase, putative	0.03	1	1
Onchocerca volvulus	Putative 4.1 G protein	0.0012	0.0099	0.5
Trypanosoma brucei	rac serine-threonine kinase, putative	0.03	1	0.5
Echinococcus multilocularis	protein kinase c iota type	0.0103	0.3232	0.4858
Brugia malayi	hypothetical protein	0.0023	0.0502	0.0407
Echinococcus multilocularis	ezrin	0.0033	0.0851	0.1166
Echinococcus granulosus	protein kinase c epsilon type	0.0103	0.3232	0.4858
Echinococcus granulosus	Glutaredoxin protein 5	0.0197	0.6472	0.9882
Schistosoma mansoni	serine/threonine kinase	0.0103	0.3232	0.4936
Echinococcus granulosus	ezrin	0.0033	0.0851	0.1166
Schistosoma mansoni	serine/threonine-protein kinase	0.02	0.6548	1
Schistosoma mansoni	serine/threonine protein kinase	0.0103	0.3232	0.4936
Entamoeba histolytica	PH domain containing protein kinase, putative	0.02	0.6548	0.4899
Schistosoma mansoni	Band 4.1-like protein	0.0012	0.0099	0.0152
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.02	0.6548	0.5
Echinococcus multilocularis	nervana 2	0.0197	0.6472	0.9882
Schistosoma mansoni	hypothetical protein	0.0012	0.0099	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0099	0.0099
Echinococcus multilocularis	H17g protein, tegumental antigen	0.0061	0.1784	0.2612
Trichomonas vaginalis	AGC family protein kinase	0.0103	0.3232	0.0111
Echinococcus granulosus	nervana 2	0.0197	0.6472	0.9882
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0502	0.0502
Schistosoma mansoni	serine/threonine protein kinase	0.0103	0.3232	0.4936
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0103	0.3232	0.4858
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0099	0.0099
Brugia malayi	Hr1 repeat family protein	0.0103	0.3232	0.3164
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0103	0.3232	0.4858
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0197	0.6472	0.9882
Echinococcus multilocularis	protein kinase c epsilon type	0.0103	0.3232	0.4858
Echinococcus granulosus	serine threonine protein kinase nrc	0.02	0.6548	1
Schistosoma mansoni	merlin/moesin/ezrin/radixin	0.0061	0.1784	0.2724
Schistosoma mansoni	hypothetical protein	0.0012	0.0099	0.0152
Toxoplasma gondii	AGC kinase	0.03	1	0.5
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0103	0.3232	0.3232
Trypanosoma cruzi	Protein kinase B	0.02	0.6548	0.5
Schistosoma mansoni	atypical protein kinase C	0.0103	0.3232	0.4936
Onchocerca volvulus		0.0012	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0502	0.0502
Echinococcus granulosus	NDR protein kinase	0.0103	0.3232	0.4858
Echinococcus granulosus	protein kinase C gamma type	0.0103	0.3232	0.4858
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0103	0.3232	0.3232
Schistosoma mansoni	merlin/moesin/ezrin/radixin	0.0054	0.155	0.2368
Onchocerca volvulus		0.0012	0.0099	0.5
Echinococcus granulosus	H17g protein tegumental antigen	0.0061	0.1784	0.2612
Schistosoma mansoni	serine/threonine protein kinase	0.0103	0.3232	0.4936
Echinococcus granulosus	nervana 2	0.0197	0.6472	0.9882
Schistosoma mansoni	merlin/moesin/ezrin/radixin	0.0037	0.0985	0.1504
Trichomonas vaginalis	AGC family protein kinase	0.03	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0103	0.3232	0.0111
Entamoeba histolytica	protein kinase, putative	0.03	1	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.0103	0.3232	0.4858
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.02	0.6548	0.5
Echinococcus granulosus	radixin	0.0033	0.0851	0.1166
Onchocerca volvulus		0.0012	0.0099	0.5
Brugia malayi	Protein kinase domain containing protein	0.03	1	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0103	0.3232	0.3232
Echinococcus granulosus	protein kinase c iota type	0.0103	0.3232	0.4858
Schistosoma mansoni	serine/threonine protein kinase	0.0103	0.3232	0.4936

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 7.9 uM	Binding affinity to recombinant ezrin (unknown origin) by surface plasmon resonance spectrometry	ChEMBL.	24326277

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: CHEMBL3104725

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 1820537