TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 278.387 | Formula: C17H26O3
H donors: 0 H acceptors: 2 LogP: 4.86 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCC1=CC(=O)C(=C(C1=O)OC)C(C)C
InChi: 1S/C17H26O3/c1-5-6-7-8-9-10-13-11-14(18)15(12(2)3)17(20-4)16(13)19/h11-12H,5-10H2,1-4H3
InChiKey: DDCWRCBTMXQMOC-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
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0068123	0.0353621	0.0353621
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.00278977	0.0113444	0.0113444
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0371977	0.216787	1
Brugia malayi	Dual specificity mitogen-activated protein kinase kinase mek-2	0.0168679	0.0954018	0.0954018
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.00137016	0.00286829	0.00286829
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0371977	0.216787	1
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0371977	0.216787	1
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.00507583	0.024994	0.0157686
Trichomonas vaginalis	conserved hypothetical protein	0.0371977	0.216787	0.214534
Loa Loa (eye worm)	hypothetical protein	0.00240807	0.00906539	0.0116536
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0213482	0.122153	0.557618
Echinococcus granulosus	purine nucleoside phosphorylase	0.168372	1	1
Leishmania major	nucleoside phosphorylase-like protein	0.0371977	0.216787	1
Trichomonas vaginalis	CMGC family protein kinase	0.0213482	0.122153	0.119628
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0371977	0.216787	0.214534
Loa Loa (eye worm)	phosphatidylinositol 3	0.0176339	0.0999755	0.12852
Trypanosoma brucei	mitogen-activated protein kinase kinase 5	0.0168679	0.0954018	0.432565
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0371977	0.216787	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.010518	0.0574878	0.255329
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0068123	0.0353621	0.0353621
Trichomonas vaginalis	CMGC family protein kinase	0.0213482	0.122153	0.119628
Echinococcus granulosus	mitogen activated protein kinase	0.0213482	0.122153	0.122153
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0371977	0.216787	0.216787
Giardia lamblia	UPL-1	0.0371977	0.216787	0.209376
Trichomonas vaginalis	conserved hypothetical protein	0.0371977	0.216787	0.214534
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0213482	0.122153	0.557618
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0213482	0.122153	0.557618
Echinococcus multilocularis	uridine phosphorylase 1	0.0371977	0.216787	0.216787
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0102066	0.0556285	0.246637
Schistosoma mansoni	uridine phosphorylase	0.0371977	0.216787	0.216787
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.00351838	0.0156948	0.0156948
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.00137016	0.00286829	0.00286829
Echinococcus multilocularis	purine nucleoside phosphorylase	0.168372	1	1
Echinococcus multilocularis	dual specificity mitogen activated protein	0.0168679	0.0954018	0.0954018
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.00351838	0.0156948	0.0128634
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.00351838	0.0156948	0.0128634
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0371977	0.216787	0.5
Trypanosoma cruzi	mitogen-activated protein kinase kinase 5	0.0168679	0.0954018	0.432565
Echinococcus granulosus	purine nucleoside phosphorylase	0.168372	1	1
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.00278977	0.0113444	0.0145834
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.00320697	0.0138355	0.0512681
Leishmania major	methylthioadenosine phosphorylase, putative	0.0371977	0.216787	1
Loa Loa (eye worm)	uridine phosphorylase	0.0371977	0.216787	0.278681
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0068123	0.0353621	0.0353621
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.00337074	0.0148133	0.0148133
Trypanosoma brucei	uridine phosphorylase	0.0371977	0.216787	1
Loa Loa (eye worm)	hypothetical protein	0.131175	0.777901	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.0213482	0.122153	0.122153
Echinococcus granulosus	purine nucleoside phosphorylase	0.168372	1	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0213482	0.122153	0.557618
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.00351838	0.0156948	0.0599598
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0371977	0.216787	1
Trichomonas vaginalis	CMGC family protein kinase	0.0213482	0.122153	0.119628
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.00836975	0.0446613	0.195369
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.00337074	0.0148133	0.0148133
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.00118106	0.0017392	0.00223576
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.00304496	0.0128682	0.0128682
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.00137016	0.00286829	0.00286829
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.00248096	0.00950062	0.0310041
Giardia lamblia	Kinase, STE STE20	0.0168679	0.0954018	0.0868426
Trichomonas vaginalis	STE family protein kinase	0.0168679	0.0954018	0.0927996
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.00722404	0.0378205	0.0350527
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0371977	0.216787	0.214534
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0213482	0.122153	0.557618
Echinococcus multilocularis	mitogen activated protein kinase	0.0213482	0.122153	0.122153
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.00278977	0.0113444	0.0113444
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.010518	0.0574878	0.0547766
Trichomonas vaginalis	STE family protein kinase	0.0168679	0.0954018	0.0927996
Schistosoma mansoni	protein kinase	0.0168679	0.0954018	0.0954018
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0213482	0.122153	0.557618
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0371977	0.216787	0.216787
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.00351838	0.0156948	0.0156948
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0371977	0.216787	0.216787
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0371977	0.216787	1
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.168372	1	1
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.168372	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0371977	0.216787	0.214534
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0371977	0.216787	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0213482	0.122153	0.122153
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.00351838	0.0156948	0.0599598
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0371977	0.216787	1
Echinococcus granulosus	uridine phosphorylase 1	0.0371977	0.216787	0.216787
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.00137016	0.00286829	0.00368721
Brugia malayi	purine nucleoside phosphorylase I, inosine and guanosine-specific family protein	0.168372	1	1
Trichomonas vaginalis	STE family protein kinase	0.0168679	0.0954018	0.0927996
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0371977	0.216787	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.00466409	0.0225356	0.0919384
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.00337074	0.0148133	0.0148133
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0213482	0.122153	0.557618
Toxoplasma gondii	phosphorylase family protein	0.0371977	0.216787	1
Echinococcus multilocularis	sortilin receptor	0.00209926	0.00722158	0.00722158
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.168372	1	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.00337074	0.0148133	0.0148133
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.010518	0.0574878	0.0547766
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0371977	0.216787	0.209376
Echinococcus granulosus	purine nucleoside phosphorylase	0.168372	1	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0197821	0.112802	0.112802
Entamoeba histolytica	hypothetical protein	0.0371977	0.216787	1
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.00248096	0.00950062	0.0310041
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.00351838	0.0156948	0.0128634
Echinococcus multilocularis	purine nucleoside phosphorylase	0.168372	1	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0371977	0.216787	0.216787
Echinococcus granulosus	purine nucleoside phosphorylase	0.168372	1	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.00278977	0.0113444	0.0113444
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0371977	0.216787	1
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.00248096	0.00950062	0.00950062
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.168372	1	1
Brugia malayi	protein-tyrosine phosphatase Lar-like precursor, putative	0.00248096	0.00950062	0.00950062
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.00351838	0.0156948	0.0599598
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0213482	0.122153	0.157029
Echinococcus multilocularis	purine nucleoside phosphorylase	0.131175	0.777901	0.777901
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.168372	1	1
Giardia lamblia	Kinase, CMGC MAPK	0.0213482	0.122153	0.113847
Loa Loa (eye worm)	hypothetical protein	0.00370567	0.0168131	0.0216134
Plasmodium falciparum	purine nucleoside phosphorylase	0.0371977	0.216787	1
Loa Loa (eye worm)	STE/STE7/MEK1 protein kinase	0.0168679	0.0954018	0.12264
Brugia malayi	MAP kinase sur-1	0.0213482	0.122153	0.122153
Echinococcus granulosus	purine nucleoside phosphorylase	0.168372	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0371977	0.216787	0.214534
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0371977	0.216787	0.214534
Schistosoma mansoni	serine/threonine protein kinase	0.0213482	0.122153	0.122153
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0371977	0.216787	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0197821	0.112802	0.112802
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.010518	0.0574878	0.255329
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.00137016	0.00286829	0.00286829
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.010518	0.0574878	0.255329
Leishmania major	tyrosine specific protein phosphatase, putative	0.00248096	0.00950062	0.0310041
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.131175	0.777901	0.777901
Echinococcus multilocularis	purine nucleoside phosphorylase	0.168372	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.168372	1	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.010518	0.0574878	0.0547766
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.168372	1	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.168372	1	1
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0371977	0.216787	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.00722404	0.0378205	0.0350527
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0371977	0.216787	0.214534
Entamoeba histolytica	hypothetical protein	0.00836975	0.0446613	0.195369
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.00248096	0.00950062	0.00950062
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.00351838	0.0156948	0.0599598
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0213482	0.122153	0.557618
Brugia malayi	MTAP	0.0371977	0.216787	0.216787
Toxoplasma gondii	phosphorylase family protein	0.0371977	0.216787	1
Schistosoma mansoni	uridine phosphorylase	0.0371977	0.216787	0.216787
Chlamydia trachomatis	AMP nucleosidase	0.0371977	0.216787	0.5
Echinococcus multilocularis	Zinc finger, PHD finger	0.00137016	0.00286829	0.00286829
Echinococcus multilocularis	purine nucleoside phosphorylase	0.168372	1	1
Leishmania major	mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860	0.0168679	0.0954018	0.432565
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0371977	0.216787	0.214534
Echinococcus granulosus	purine nucleoside phosphorylase	0.168372	1	1
Loa Loa (eye worm)	hypothetical protein	0.00235446	0.0087453	0.0112422
Trichomonas vaginalis	CMGC family protein kinase	0.0213482	0.122153	0.119628
Echinococcus granulosus	dual specificity mitogen activated protein	0.0168679	0.0954018	0.0954018
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.00278977	0.0113444	0.0113444
Treponema pallidum	pfs protein (pfs)	0.0371977	0.216787	0.5
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.00137016	0.00286829	0.00286829
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.00926417	0.0500016	0.0500016
Echinococcus multilocularis	purine nucleoside phosphorylase	0.131175	0.777901	0.777901
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0371977	0.216787	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.168372	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0371977	0.216787	1
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0371977	0.216787	0.278681
Echinococcus multilocularis	purine nucleoside phosphorylase	0.168372	1	1
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0371977	0.216787	0.209376
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.00137016	0.00286829	0.00286829
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0197821	0.112802	0.112802
Trypanosoma brucei	protein kinase, putative	0.0213482	0.122153	0.557618
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.010518	0.0574878	0.0574878
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.00248096	0.00950062	0.00950062
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0371977	0.216787	0.216787
Loa Loa (eye worm)	hypothetical protein	0.0068123	0.0353621	0.0454583
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.00337074	0.0148133	0.0148133
Loa Loa (eye worm)	phosphatidylinositol 3	0.00320697	0.0138355	0.0177857
Brugia malayi	uridine phosphorylase family protein	0.0371977	0.216787	0.216787
Echinococcus multilocularis	purine nucleoside phosphorylase	0.168372	1	1
Treponema pallidum	uridine phosphorylase (udp)	0.0371977	0.216787	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 10 uM	Antitrypanosomal activity against trypomastigotes stage of Trypanosoma cruzi infected in human HT1080 cells assessed as inhibition of parasite growth after 24 hrs by microscopic analysis	ChEMBL.	26037321
LD50 (ADMET)	> 100 uM	Cytotoxicity against Swiss mouse 3T3 cells assessed as cell death after 24 hrs by lactate dehydrogenase assay	ChEMBL.	26037321

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma cruzi	ChEMBL23	26037321

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: CHEMBL3597793

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 2092703