TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 227.3 | Formula: C12H21NO3
H donors: 0 H acceptors: 2 LogP: 1.82 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCC1(CC(C=[N+]1[O-])C)C(=O)OCC
InChi: 1S/C12H21NO3/c1-4-6-7-12(11(14)16-5-2)8-10(3)9-13(12)15/h9-10H,4-8H2,1-3H3
InChiKey: ZEHGPGQXMWHBFU-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
Loa Loa (eye worm)	hypothetical protein	0.0212	0.216	0.216
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.036	0.1539
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.036	0.1539
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0077	0.0206
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0212	0.216	0.216
Loa Loa (eye worm)	hypothetical protein	0.004	0.0204	0.0204
Trichomonas vaginalis	conserved hypothetical protein	0.0212	0.216	0.216
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.0415	0.0415
Trichomonas vaginalis	conserved hypothetical protein	0.0212	0.216	0.216
Schistosoma mansoni	hypothetical protein	0.004	0.0204	0.0807
Plasmodium falciparum	polyprenol reductase, putative	0.0212	0.216	1
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0902	1	1
Echinococcus granulosus	lamin b receptor	0.0046	0.0269	0.1109
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0902	1	1
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0013	0.0013
Trypanosoma brucei	C-14 sterol reductase, putative	0.0046	0.0269	0.0269
Trypanosoma cruzi	sterol C-24 reductase, putative	0.0046	0.0269	0.0269
Trypanosoma cruzi	C-14 sterol reductase, putative	0.0046	0.0269	0.0269
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0204	0.0204
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0025	0.0033	0.0033
Mycobacterium tuberculosis	3-beta-hydroxysteroid dehydrogenase	0.0022	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0025	0.0033	0.0033
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0077	0.0206
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0077	0.0206
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0212	0.216	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0025	0.0033	0.0033
Onchocerca volvulus		0.0025	0.0033	0.014
Brugia malayi	hypothetical protein	0.0026	0.0043	0.0043
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0025	0.0033	0.0033
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0212	0.216	0.2126
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0033	0.0033
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0077	0.0206
Onchocerca volvulus	Protein ultraspiracle homolog	0.0025	0.0033	0.014
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.0415	0.0415
Trypanosoma cruzi	sterol C-24 reductase, putative	0.0046	0.0269	0.0269
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0025	0.0033	0.0033
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0025	0.0033	0.0033
Onchocerca volvulus		0.0212	0.216	0.919
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.0415	0.0415
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0902	1	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0415	0.0415
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0212	0.216	1
Brugia malayi	nuclear hormone receptor	0.0025	0.0033	0.0033
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0212	0.216	1
Mycobacterium ulcerans	hypothetical protein	0.0902	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0043	0.0043
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0212	0.216	0.216
Echinococcus multilocularis	lamin b receptor	0.0046	0.0269	0.1109
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0033	0.0033
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0902	1	1
Leishmania major	C-14 sterol reductase, putative	0.0046	0.0269	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0902	1	1
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0902	1	1
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0212	0.216	0.216
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0902	1	1
Brugia malayi	ecdysteroid receptor	0.0025	0.0033	0.0033
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0025	0.0033	0.0033
Onchocerca volvulus	Bile acid receptor homolog	0.0025	0.0033	0.014
Plasmodium vivax	polyprenol reductase, putative	0.0212	0.216	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.036	0.036
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0033	0.0033
Brugia malayi	Pre-SET motif family protein	0.0029	0.0077	0.0077
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.036	0.1539
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0212	0.216	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0025	0.0033	0.0033
Echinococcus granulosus	synaptic glycoprotein sc2	0.0212	0.216	1
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0212	0.216	1
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0902	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0025	0.0033	0.0033
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0025	0.0033	0.0033
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0902	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0025	0.0033	0.0033
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0077	0.0206
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0212	0.216	0.216
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.036	0.1539
Leishmania major	hypothetical protein, conserved	0.0026	0.0043	0.0043
Brugia malayi	Synaptic glycoprotein SC2	0.0212	0.216	0.216
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0025	0.0033	0.0033
Loa Loa (eye worm)	steroid hormone receptor	0.0025	0.0033	0.0033
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0043	0.0043
Brugia malayi	steroid hormone receptor	0.0025	0.0033	0.0033
Brugia malayi	Pre-SET motif family protein	0.0201	0.2034	0.2034
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0033	0.0033
Onchocerca volvulus		0.0229	0.235	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0013	0.0013
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0025	0.0033	0.0033
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0025	0.0033	0.0033
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0212	0.216	0.2126
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0033	0.0033
Trichomonas vaginalis	set domain proteins, putative	0.0229	0.235	0.235
Giardia lamblia	Synaptic glycoprotein SC2	0.0212	0.216	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0025	0.0033	0.0033
Leishmania major	sterol C-24 reductase, putative	0.0046	0.0269	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0445	0.4807	0.4807
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0033	0.0033
Brugia malayi	photoreceptor-specific nuclear receptor	0.0025	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0043	0.0043
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0025	0.0033	0.0033
Schistosoma mansoni	Lamin B receptor (ERG24)	0.0046	0.0269	0.1109
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0077	0.0206
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0212	0.216	0.216
Brugia malayi	nuclear receptor NHR-88	0.0025	0.0033	0.0033
Brugia malayi	Steroid receptor seven-up type 2	0.0025	0.0033	0.0033
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0077	0.0206
Mycobacterium leprae	PROBABLE CHOLESTEROL DEHYDROGENASE	0.0022	0	0.5
Onchocerca volvulus		0.0029	0.0077	0.0327
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0077	0.0034
Trypanosoma cruzi	C-14 sterol reductase, putative	0.0046	0.0269	0.0269
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0212	0.216	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0212	0.216	0.216
Brugia malayi	Nuclear hormone receptor-like 1	0.0025	0.0033	0.0033
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.036	0.1539
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.036	0.036
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0902	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0025	0.0033	0.014
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0025	0.0033	0.0033
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0212	0.216	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.036	0.1539
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.036	0.1539
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0077	0.0077
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0025	0.0033	0.0033
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0043	0.0043
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0212	0.216	0.216
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0201	0.2034	0.2034
Plasmodium vivax	SET domain protein, putative	0.0029	0.0077	0.0158
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0025	0.0033	0.0033
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0065	0.015
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0025	0.0033	0.0033

Activities

Activity type	Activity value	Assay description	Source	Reference
LD50 (functional)	= 24 mM	Cytotoxicity against human SW480 cells after 24 hrs	ChEMBL.	17804223
LD50 (functional)	= 24 mM	Cytotoxicity against human SW480 cells after 24 hrs	ChEMBL.	17804223

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

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 500202