TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.322 | Formula: C13H21N3O6
H donors: 4 H acceptors: 5 LogP: -3.25 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)/C=C/C(=O)NC[C@H](C(=O)O)NC(=O)[C@H](C(C)C)N
InChi: 1S/C13H21N3O6/c1-7(2)11(14)12(19)16-8(13(20)21)6-15-9(17)4-5-10(18)22-3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)(H,16,19)(H,20,21)/b5-4+/t8-,11+/m1/s1
InChiKey: UWKREYDWLMOEEQ-UGZBIMKRSA-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
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0061	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0501	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0061	0.0096	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0061	0.0096	0.0096
Loa Loa (eye worm)	carboxylesterase	0.0339	0.6354	0.6354
Schistosoma mansoni	gliotactin	0.0057	0.0019	0.0019
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0061	0.0096	0.0096
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0061	0.0096	0.0096
Echinococcus granulosus	para nitrobenzyl esterase	0.0057	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0339	0.6354	0.6354
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0019	0.0019
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0061	0.0096	0.0096
Onchocerca volvulus		0.0061	0.0096	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0061	0.0096	0.0096
Echinococcus multilocularis	acetylcholinesterase	0.0339	0.6354	0.6354
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0061	0.0096	0.0096
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0175	0.267	0.1046
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0137	0.1814	0.1814
Schistosoma mansoni	pyruvate dehydrogenase	0.0473	0.9373	0.9373
Loa Loa (eye worm)	hypothetical protein	0.0339	0.6354	0.6354
Brugia malayi	steroid hormone receptor	0.0061	0.0096	0.0096
Echinococcus granulosus	ecdysone induced protein 78C	0.0061	0.0096	0.0096
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0061	0.0096	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0061	0.0096	0.0096
Trichomonas vaginalis	spcc417.12 protein, putative	0.0057	0.0019	0.105
Onchocerca volvulus	Protein ultraspiracle homolog	0.0061	0.0096	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0057	0.0019	0.0019
Loa Loa (eye worm)	carboxylesterase	0.0057	0.0019	0.0019
Echinococcus granulosus	carboxylesterase 5A	0.0339	0.6354	0.6354
Schistosoma mansoni	retinoic acid receptor RXR	0.0061	0.0096	0.0096
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0057	0.0019	0.0019
Brugia malayi	ecdysteroid receptor	0.0061	0.0096	0.0096
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0501	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0019	0.0019
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0057	0.0019	0.0019
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0061	0.0096	0.0096
Brugia malayi	Carboxylesterase family protein	0.0057	0.0019	0.0019
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0501	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0061	0.0096	0.0096
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0064	0.0177	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0061	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0019	0.0019
Brugia malayi	nuclear hormone receptor	0.0061	0.0096	0.0096
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0137	0.1814	0.1814
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0061	0.0096	0.0096
Leishmania major	developmentally regulated phosphoprotein-like protein	0.0501	1	1
Brugia malayi	Carboxylesterase family protein	0.0057	0.0019	0.0019
Echinococcus multilocularis	acetylcholinesterase	0.0339	0.6354	0.6354
Brugia malayi	Steroid receptor seven-up type 2	0.0061	0.0096	0.0096
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0061	0.0096	0.0096
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0057	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0096	0.0096
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0057	0.0019	0.5
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0137	0.1814	0.1814
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0061	0.0096	0.0096
Echinococcus multilocularis	neuroligin	0.0057	0.0019	0.0019
Echinococcus multilocularis	ecdysone induced protein 78C	0.0061	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0096	0.0096
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0061	0.0096	0.0096
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0057	0.0019	0.0019
Schistosoma mansoni	pyruvate dehydrogenase	0.0473	0.9373	0.9373
Onchocerca volvulus	Bile acid receptor homolog	0.0061	0.0096	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0339	0.6354	0.6354
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0061	0.0096	0.0096
Schistosoma mansoni	thyroid hormone receptor	0.0061	0.0096	0.0096
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0339	0.6354	0.6354
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0019	0.0019
Brugia malayi	nuclear receptor NHR-88	0.0061	0.0096	0.0096
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0058	0.0038	0.0038
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0057	0.0019	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0061	0.0096	0.0096
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0137	0.1814	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0061	0.0096	0.0096
Brugia malayi	Carboxylesterase family protein	0.0057	0.0019	0.0019
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0175	0.267	0.1046
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0061	0.0096	0.0096
Schistosoma mansoni	nuclear hormone receptor	0.0061	0.0096	0.0096
Loa Loa (eye worm)	steroid hormone receptor	0.0061	0.0096	0.0096
Schistosoma mansoni	pyruvate dehydrogenase	0.0501	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0057	0.0019	0.105
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0175	0.267	0.1046
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0096	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0061	0.0096	0.0096
Echinococcus granulosus	acetylcholinesterase	0.0339	0.6354	0.6354
Schistosoma mansoni	coup transcription factor	0.0061	0.0096	0.0096
Brugia malayi	Nuclear hormone receptor-like 1	0.0061	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0019	0.0019
Echinococcus multilocularis	FTZ F1 alpha	0.0061	0.0096	0.0096
Brugia malayi	photoreceptor-specific nuclear receptor	0.0061	0.0096	0.0096
Brugia malayi	hypothetical protein	0.0057	0.0019	0.0019
Brugia malayi	Carboxylesterase family protein	0.0339	0.6354	0.6354
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0064	0.0177	1
Echinococcus granulosus	neuroligin	0.0057	0.0019	0.0019
Loa Loa (eye worm)	carboxylesterase	0.0057	0.0019	0.0019
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0061	0.0096	0.0096
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0058	0.0038	0.0038
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0061	0.0096	0.0096
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0057	0.0019	0.0019
Schistosoma mansoni	lipoxygenase	0.0058	0.0038	0.0038
Brugia malayi	Carboxylesterase family protein	0.0057	0.0019	0.0019
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0061	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0096	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0061	0.0096	0.0096
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0501	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0057	0.0019	0.0019
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0061	0.0096	0.0096
Echinococcus multilocularis	para nitrobenzyl esterase	0.0057	0.0019	0.0019
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0061	0.0096	0.0096
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0057	0.0019	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0339	0.6354	0.6354
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0061	0.0096	0.0096
Schistosoma mansoni	BC026374 protein (S09 family)	0.0057	0.0019	0.0019
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0061	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0096	0.0096
Schistosoma mansoni	acetylcholinesterase	0.0057	0.0019	0.0019
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0061	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0137	0.1814	0.1814
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0061	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0096	0.0096
Schistosoma mansoni	thyroid hormone receptor	0.0061	0.0096	0.0096
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0203	0.3297	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0061	0.0096	0.0096
Echinococcus granulosus	FTZ F1 alpha	0.0061	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0096	0.0096
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0061	0.0096	0.0096
Echinococcus granulosus	BC026374 protein S09 family	0.0057	0.0019	0.0019
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0064	0.0177	1
Brugia malayi	Carboxylesterase family protein	0.0339	0.6354	0.6354
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0061	0.0096	0.0096
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0061	0.0096	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0061	0.0096	0.0096
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0061	0.0096	0.0096
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0061	0.0096	0.0096
Trypanosoma brucei	developmentally regulated phosphoprotein	0.0501	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0061	0.0096	0.0096
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0061	0.0096	0.0096
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.0501	1	1
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0064	0.0177	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0061	0.0096	0.0096
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0061	0.0096	0.0096
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0137	0.1814	0.1814
Echinococcus granulosus	acetylcholinesterase	0.0339	0.6354	0.6354
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0019	0.0019

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.8 ug ml-1	Antimicrobial activity against the strain of Bacillus pumilus(1697)	ChEMBL.	3309312
MIC (functional)	= 1.56 ug ml-1	Antimicrobial activity against the strain of Candida albicans(AMB 25)	ChEMBL.	3309312
MIC (functional)	= 1.56 ug ml-1	Antimicrobial activity against the strain of Shigella sonnei(433)	ChEMBL.	3309312
MIC (functional)	= 1.56 ug ml-1	Antimicrobial activity against the strain of Candida albicans(AMB 25)	ChEMBL.	3309312
MIC (functional)	= 12.5 ug ml-1	Antimicrobial activity against the strain of Staphylococcus aureus (209P)	ChEMBL.	3309312
MIC (functional)	= 100 ug ml-1	Antimicrobial activity against the strain of Escherichia coli(ATCC 9637)	ChEMBL.	3309312
MIC (functional)	= 100 ug ml-1	Antimicrobial activity against the strain of Escherichia coli(ATCC 9637)	ChEMBL.	3309312

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: CHEMBL295088

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 70256