TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 281.39 | Formula: C16H27NO3
H donors: 0 H acceptors: 3 LogP: 2.82 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCC(=O)C1CCCCN1C(=O)C(=O)C(CC)(C)C
InChi: 1S/C16H27NO3/c1-5-9-13(18)12-10-7-8-11-17(12)15(20)14(19)16(3,4)6-2/h12H,5-11H2,1-4H3
InChiKey: IBNURESCEYSLIJ-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
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0065	0	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0267	0.1333	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0267	0.1333	0.1333
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0065	0	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0079	0.009	0.009
Loa Loa (eye worm)	acetylcholinesterase 1	0.1583	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0079	0.009	0.009
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0267	0.1333	0.1333
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Brugia malayi	hypothetical protein	0.0079	0.009	0.009
Echinococcus multilocularis	acetylcholinesterase	0.1583	1	1
Echinococcus granulosus	neuroligin	0.0267	0.1333	0.1333
Echinococcus granulosus	peroxidasin	0.0079	0.009	0.009
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Brugia malayi	Carboxylesterase family protein	0.0267	0.1333	0.1333
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0267	0.1333	0.1333
Loa Loa (eye worm)	animal heme peroxidase	0.0079	0.009	0.009
Brugia malayi	Animal haem peroxidase family protein	0.0079	0.009	0.009
Echinococcus granulosus	acetylcholinesterase	0.1583	1	1
Schistosoma mansoni	acetylcholinesterase	0.0267	0.1333	0.1333
Brugia malayi	Animal haem peroxidase family protein	0.0079	0.009	0.009
Brugia malayi	Animal haem peroxidase family protein	0.0079	0.009	0.009
Brugia malayi	Carboxylesterase family protein	0.1583	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0079	0.009	0.009
Onchocerca volvulus		0.0267	0.1333	1
Schistosoma mansoni	peroxidasin	0.0079	0.009	0.009
Brugia malayi	Peroxidasin	0.0079	0.009	0.009
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0267	0.1333	0.1333
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Echinococcus granulosus	BC026374 protein S09 family	0.0267	0.1333	0.1333
Mycobacterium ulcerans	carboxylesterase, LipT	0.0267	0.1333	1
Brugia malayi	Carboxylesterase family protein	0.0267	0.1333	0.1333
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Brugia malayi	Blistered cuticle protein 3	0.0079	0.009	0.009
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0065	0	0.5
Onchocerca volvulus		0.0267	0.1333	1
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1333	0.1333
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0267	0.1333	0.1333
Loa Loa (eye worm)	animal heme peroxidase	0.0079	0.009	0.009
Onchocerca volvulus		0.0267	0.1333	1
Echinococcus multilocularis	carboxylesterase 5A	0.1583	1	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0065	0	0.5
Loa Loa (eye worm)	carboxylesterase	0.0267	0.1333	0.1333
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Loa Loa (eye worm)	animal heme peroxidase	0.0079	0.009	0.009
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0065	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1333	0.1333
Trichomonas vaginalis	spcc417.12 protein, putative	0.0267	0.1333	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Brugia malayi	hypothetical protein	0.0267	0.1333	0.1333
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0118	0.0347	0.0347
Schistosoma mansoni	gliotactin	0.0267	0.1333	0.1333
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0065	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1583	1	1
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1333	0.1333
Leishmania major	fk506-binding protein 1-like protein	0.0065	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0267	0.1333	0.1333
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0065	0	0.5
Onchocerca volvulus		0.0267	0.1333	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Echinococcus multilocularis	neuroligin	0.0267	0.1333	0.1333
Brugia malayi	Carboxylesterase family protein	0.0267	0.1333	0.1333
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0065	0	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0267	0.1333	0.1333
Echinococcus granulosus	carboxylesterase 5A	0.1583	1	1
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0065	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.1583	1	1
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0065	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Loa Loa (eye worm)	hypothetical protein	0.1583	1	1
Schistosoma mansoni	lipoxygenase	0.0118	0.0347	0.0347
Echinococcus granulosus	para nitrobenzyl esterase	0.0267	0.1333	0.1333
Schistosoma mansoni	peroxidasin	0.0079	0.009	0.009
Echinococcus multilocularis	peroxidasin	0.0079	0.009	0.009
Loa Loa (eye worm)	hypothetical protein	0.1583	1	1
Loa Loa (eye worm)	carboxylesterase	0.0267	0.1333	0.1333
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0065	0	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0267	0.1333	0.1333
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1333	0.1333
Echinococcus granulosus	acetylcholinesterase	0.1583	1	1
Leishmania major	peptidylprolyl isomerase-like protein	0.0065	0	0.5
Onchocerca volvulus		0.0267	0.1333	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1333	0.1333
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1333	0.1333
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.0065	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Schistosoma mansoni	BC026374 protein (S09 family)	0.0267	0.1333	0.1333
Schistosoma mansoni	lipoxygenase	0.0082	0.0113	0.0113
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0065	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.009
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0118	0.0347	0.0347
Brugia malayi	Animal haem peroxidase family protein	0.0079	0.009	0.009
Loa Loa (eye worm)	carboxylesterase	0.1583	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0267	0.1333	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0267	0.1333	0.1333
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0267	0.1333	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0267	0.1333	1
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1333	0.1333

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki app (binding)	= 30 uM	Inhibition constant against peptidyl prolyl isomerase	ChEMBL.	No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 177753