TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 375.42 | Formula: C22H21N3O3
H donors: 1 H acceptors: 3 LogP: 3.13 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1ccc(cc1)N1C(c2ccc(cc2)C)c2c(C1=O)[nH]nc2C
InChi: 1S/C22H21N3O3/c1-4-28-22(27)16-9-11-17(12-10-16)25-20(15-7-5-13(2)6-8-15)18-14(3)23-24-19(18)21(25)26/h5-12,20H,4H2,1-3H3,(H,23,24)
InChiKey: PJOQTKRGYPPCLB-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

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
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2719	0.2719
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1285	0.1285
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0042	0.1285	0.1285
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0042	0.1285	0.1285
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.2719	0.2719
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0042	0.1285	0.5
Echinococcus multilocularis	acetylcholinesterase	0.007	0.2446	0.2446
Echinococcus granulosus	serotonin transporter	0.025	1	1
Echinococcus multilocularis	serotonin transporter	0.025	1	1
Loa Loa (eye worm)	hypothetical protein	0.025	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.2719	0.2719
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0042	0.1285	0.1285
Echinococcus granulosus	carboxylesterase 5A	0.007	0.2446	0.2446
Echinococcus multilocularis	acetylcholinesterase	0.007	0.2446	0.2446
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0042	0.1285	0.1285
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.025	1	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0042	0.1285	0.1285
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0042	0.1285	0.1285
Brugia malayi	Carboxylesterase family protein	0.007	0.2446	0.2446
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1285	0.1285
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0042	0.1285	0.1285
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0012	0	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0042	0.1285	0.1285
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0042	0.1285	0.1285
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0042	0.1285	0.1285
Brugia malayi	RNA binding protein	0.0076	0.2719	0.2719
Mycobacterium ulcerans	carboxylesterase, LipT	0.0012	0	0.5
Loa Loa (eye worm)	serotonin transporter b	0.025	1	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0042	0.1285	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0012	0	0.5
Toxoplasma gondii	hypothetical protein	0.0042	0.1285	0.5
Echinococcus granulosus	sodium and chloride dependent glycine	0.0042	0.1285	0.1285
Loa Loa (eye worm)	carboxylesterase	0.007	0.2446	0.2446
Loa Loa (eye worm)	RNA binding protein	0.0076	0.2719	0.2719
Echinococcus granulosus	sodium and chloride dependent glycine	0.0042	0.1285	0.1285
Treponema pallidum	sodium- and chloride- dependent transporter	0.025	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.007	0.2446	0.2446
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1285	0.1285
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0042	0.1285	0.1285
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0042	0.1285	0.1285
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2719	0.2719
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0042	0.1285	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0012	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2719	0.2719
Brugia malayi	Carboxylesterase family protein	0.007	0.2446	0.2446
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0042	0.1285	0.1285
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0042	0.1285	0.1285
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.2719	0.2719
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0012	0	0.5
Toxoplasma gondii	hypothetical protein	0.0042	0.1285	0.5
Brugia malayi	hypothetical protein	0.0042	0.1285	0.1285
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.007	0.2446	0.2446
Schistosoma mansoni	sodium/chloride dependent transporter	0.025	1	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0042	0.1285	0.1285
Brugia malayi	MH2 domain containing protein	0.0144	0.5564	0.5564
Trichomonas vaginalis	spcc417.12 protein, putative	0.0012	0	0.5
Onchocerca volvulus		0.025	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2719	0.2719
Brugia malayi	TAR-binding protein	0.0076	0.2719	0.2719
Loa Loa (eye worm)	solute carrier family 6 member 4	0.025	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.2719	0.2719
Plasmodium vivax	amine transporter, putative	0.0042	0.1285	0.5
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0042	0.1285	0.1285
Plasmodium falciparum	transporter, putative	0.0042	0.1285	0.5
Loa Loa (eye worm)	norepinephrine transporter	0.025	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.007	0.2446	0.2446
Onchocerca volvulus		0.0042	0.1285	0.1285
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2719	0.2719
Onchocerca volvulus		0.0042	0.1285	0.1285
Onchocerca volvulus		0.0042	0.1285	0.1285
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0042	0.1285	0.1285
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.5564	0.5564
Loa Loa (eye worm)	hypothetical protein	0.007	0.2446	0.2446
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1285	0.1285
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0042	0.1285	0.1285
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1285	0.1285
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.1285	0.5
Echinococcus granulosus	acetylcholinesterase	0.007	0.2446	0.2446
Echinococcus granulosus	acetylcholinesterase	0.007	0.2446	0.2446
Loa Loa (eye worm)	hypothetical protein	0.025	1	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1285	0.1285
Plasmodium falciparum	amino acid transporter, putative	0.0042	0.1285	0.5
Loa Loa (eye worm)	hypothetical protein	0.025	1	1
Echinococcus granulosus	tar DNA binding protein	0.0076	0.2719	0.2719
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0042	0.1285	0.1285
Schistosoma mansoni	sodium/chloride dependent transporter	0.0042	0.1285	0.1285
Echinococcus multilocularis	carboxylesterase 5A	0.007	0.2446	0.2446
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0042	0.1285	0.1285
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.5564	0.5564
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0042	0.1285	0.1285
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0042	0.1285	0.1285
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1285	0.1285
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0042	0.1285	0.1285
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0042	0.1285	0.1285
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0042	0.1285	0.1285
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0042	0.1285	0.5

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 781813