TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 274.315 | Formula: C15H18N2O3
H donors: 1 H acceptors: 2 LogP: 2.09 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1[nH]c(=O)n(c1C)CCc1ccccc1
InChi: 1S/C15H18N2O3/c1-3-20-14(18)13-11(2)17(15(19)16-13)10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,16,19)
InChiKey: AZJQUNLLZKTGPK-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
Mycobacterium ulcerans	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.6547	1	1
Echinococcus granulosus	aldo keto reductase	0.03	0.0311	0.9085
Trichomonas vaginalis	aldo/keto reductase, putative	0.03	0.0311	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.03	0.0311	0.9098
Schistosoma mansoni	aldo-keto reductase	0.03	0.0311	0.9085
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.03	0.0311	0.9098
Onchocerca volvulus		0.03	0.0311	1
Leishmania major	prostaglandin f synthase, putative	0.03	0.0311	1
Toxoplasma gondii	aldose reductase, putative	0.03	0.0311	1
Brugia malayi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0275	0.0273	0.7942
Trypanosoma cruzi	aldo/keto reductase, putative	0.03	0.0311	1
Mycobacterium tuberculosis	Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX	0.6547	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.03	0.0311	0.9098
Echinococcus multilocularis	UDP N acetylglucosamine dolichyl phosphate	0.0275	0.0273	0.7972
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.03	0.0311	0.9098
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.03	0.0311	0.9098
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.03	0.0311	0.0137
Echinococcus multilocularis	aldo keto reductase	0.03	0.0311	0.9098
Loa Loa (eye worm)	oxidoreductase	0.03	0.0311	0.9085
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.03	0.0311	0.9085
Chlamydia trachomatis	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.2489	0.3706	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.03	0.0311	0.9085
Trichomonas vaginalis	aldo-keto reductase, putative	0.03	0.0311	1
Entamoeba histolytica	aldose reductase, putative	0.03	0.0311	1
Loa Loa (eye worm)	hypothetical protein	0.0275	0.0273	0.7942
Schistosoma mansoni	tyrosine kinase	0.0172	0.0113	0.32
Trichomonas vaginalis	aldo-keto reductase, putative	0.03	0.0311	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.03	0.0311	1
Entamoeba histolytica	aldose reductase, putative	0.03	0.0311	1
Schistosoma mansoni	tyrosine kinase	0.0172	0.0113	0.32
Onchocerca volvulus		0.03	0.0311	1
Giardia lamblia	Aldose reductase	0.03	0.0311	1
Loa Loa (eye worm)	oxidoreductase	0.03	0.0311	0.9085
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.03	0.0311	0.9085
Schistosoma mansoni	tyrosine kinase	0.017	0.011	0.3117
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.03	0.0311	1
Echinococcus granulosus	epidermal growth factor receptor	0.0172	0.0113	0.32
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.03	0.0311	0.9085
Echinococcus granulosus	aldo keto reductase	0.03	0.0311	0.9085
Echinococcus granulosus	aldehyde reductase	0.0213	0.0177	0.5093
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0102	0.0005	0.0145
Trichomonas vaginalis	aldo-keto reductase, putative	0.03	0.0311	1
Echinococcus multilocularis	aldo keto reductase	0.03	0.0311	0.9098
Trichomonas vaginalis	aldo/keto reductase, putative	0.03	0.0311	1
Brugia malayi	Furin-like cysteine rich region family protein	0.032	0.0342	1
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0275	0.0273	0.7942
Mycobacterium ulcerans	oxidoreductase	0.03	0.0311	0.004
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.03	0.0311	0.9098
Plasmodium vivax	N-acetylglucosamine-1-phosphate transferase, putative	0.0275	0.0273	0.5
Loa Loa (eye worm)	oxidoreductase	0.03	0.0311	0.9085
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.03	0.0311	0.9085
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.03	0.0311	0.9085
Echinococcus multilocularis	epidermal growth factor receptor	0.0172	0.0113	0.3299
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.03	0.0311	0.9085
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.03	0.0311	0.9085
Onchocerca volvulus		0.03	0.0311	1
Schistosoma mansoni	tyrosine kinase	0.032	0.0342	1
Loa Loa (eye worm)	oxidoreductase	0.03	0.0311	0.9085
Echinococcus multilocularis	aldo keto reductase	0.03	0.0311	0.9098
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.03	0.0311	1
Schistosoma mansoni	tyrosine kinase	0.017	0.011	0.3117
Trichomonas vaginalis	aldo-keto reductase, putative	0.03	0.0311	1
Leishmania major	aldo-keto reductase-like protein	0.03	0.0311	1
Trypanosoma brucei	aldo-keto reductase, putative	0.03	0.0311	1
Loa Loa (eye worm)	TK/EGFR protein kinase	0.032	0.0342	1
Echinococcus multilocularis	epidermal growth factor receptor	0.032	0.0342	1
Schistosoma mansoni	pol-related	0.03	0.0311	0.9085
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.03	0.0311	0.9085
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.03	0.0311	0.9098
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.03	0.0311	0.9098
Echinococcus multilocularis	aldo keto reductase	0.03	0.0311	0.9098
Trichomonas vaginalis	aldo-keto reductase, putative	0.03	0.0311	1
Giardia lamblia	Aldose reductase	0.03	0.0311	1
Entamoeba histolytica	aldose reductase, putative	0.03	0.0311	1
Schistosoma mansoni	aldo-keto reductase	0.03	0.0311	0.9085
Trichomonas vaginalis	aldo-keto reductase, putative	0.03	0.0311	1
Echinococcus granulosus	UDP N acetylglucosamine dolichyl phosphate	0.0275	0.0273	0.7942
Echinococcus granulosus	aldo keto reductase	0.03	0.0311	0.9085
Trichomonas vaginalis	aldo-keto reductase, putative	0.03	0.0311	1
Onchocerca volvulus		0.03	0.0311	1
Echinococcus multilocularis	aldehyde reductase	0.0213	0.0177	0.5164
Treponema pallidum	phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY)	0.2489	0.3706	0.5
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.03	0.0311	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.03	0.0311	0.9085
Trichomonas vaginalis	aldo-keto reductase, putative	0.03	0.0311	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.03	0.0311	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.03	0.0311	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.03	0.0311	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.03	0.0311	0.9085
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.03	0.0311	0.9098
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.03	0.0311	0.9098
Trypanosoma cruzi	aldo-keto reductase	0.03	0.0311	1
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0172	0.0113	0.32
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0275	0.0273	0.7942
Loa Loa (eye worm)	hypothetical protein	0.03	0.0311	0.9085
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.03	0.0311	0.9085
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.03	0.0311	0.9098
Loa Loa (eye worm)	oxidoreductase	0.03	0.0311	0.9085
Onchocerca volvulus		0.03	0.0311	1
Onchocerca volvulus		0.03	0.0311	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.03	0.0311	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.03	0.0311	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.03	0.0311	0.9085
Wolbachia endosymbiont of Brugia malayi	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.6547	1	0.5
Echinococcus multilocularis	insulin receptor	0.0102	0.0005	0.0145
Echinococcus granulosus	epidermal growth factor receptor	0.032	0.0342	1
Trypanosoma brucei	prostaglandin f synthase	0.03	0.0311	1
Plasmodium falciparum	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0275	0.0273	0.5
Schistosoma mansoni	tyrosine kinase	0.017	0.011	0.3117
Echinococcus granulosus	hypothetical protein	0.03	0.0311	0.9085
Trichomonas vaginalis	aldo-keto reductase, putative	0.03	0.0311	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antiparasitic activity against Trypanosoma cruzi T2 epimastigotes assessed as growth inhibition at 25 uM after 5 days	ChEMBL.	20889239
Inhibition (binding)	= 0 %	Inhibition of Trypanosoma cruzi triosephosphate isomerase at 400 uM after 2 hrs	ChEMBL.	20889239

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: CHEMBL1631779

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 1466630