TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 288.295 | Formula: C16H16O5
H donors: 1 H acceptors: 3 LogP: 0.31 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: O=C1OCC2=C[C@@H]3[C@@H]4[C@](C2=C1)(C)C=C[C@@H]([C@]4(C)C(=O)O3)O
InChi: 1S/C16H16O5/c1-15-4-3-11(17)16(2)13(15)10(21-14(16)19)5-8-7-20-12(18)6-9(8)15/h3-6,10-11,13,17H,7H2,1-2H3/t10-,11+,13-,15-,16+/m1/s1
InChiKey: HBGYEPXELMLLBL-PDGPNTQRSA-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	Upstream activation factor subunit UAF30	0.1111	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.1111	1	1
Loa Loa (eye worm)	ShTK domain-containing protein	0.0094	0.0461	0.0461
Leishmania major	hypothetical protein, conserved	0.0395	0.3288	1
Schistosoma mansoni	TRABID protein (C64 family)	0.0395	0.3288	0.3288
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1111	1	1
Echinococcus multilocularis	cathepsin b	0.0135	0.0849	0.0702
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0395	0.3288	1
Trypanosoma brucei	hypothetical protein, conserved	0.0395	0.3288	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0849	0.0849
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0395	0.3288	0.2964
Schistosoma mansoni	fusion	0.0395	0.3288	0.3288
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0094	0.0461	0.0427
Brugia malayi	SWIB/MDM2 domain containing protein	0.1111	1	1
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0395	0.3288	0.3288
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0158	0.0123
Giardia lamblia	Cathepsin B precursor	0.0045	0	0.5
Brugia malayi	Common central domain of tyrosinase family protein	0.0094	0.0461	0.0427
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0395	0.3288	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1111	1	1
Schistosoma mansoni	hypothetical protein	0.1111	1	1
Schistosoma mansoni	hypothetical protein	0.1111	1	1
Loa Loa (eye worm)	ShTK domain-containing protein	0.0094	0.0461	0.0461
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0158	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0395	0.3288	0.3288
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0158	0.0158
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0395	0.3288	0.318
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0395	0.3288	0.318
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.1111	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0395	0.3288	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0395	0.3288	0.3264
Onchocerca volvulus		0.0395	0.3288	0.2964
Brugia malayi	brahma associated protein 60 kDa	0.1111	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0135	0.0849	0.0849
Loa Loa (eye worm)	hypothetical protein	0.0395	0.3288	0.3288
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0094	0.0461	0.0427
Giardia lamblia	Cathepsin B precursor	0.0045	0	0.5
Onchocerca volvulus		0.0395	0.3288	0.2964
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0395	0.3288	0.3264
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0461	0.0461
Echinococcus granulosus	SWI:SNF matrix associated	0.1111	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.1111	1	1
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0158	0.0158
Schistosoma mansoni	brg-1 associated factor	0.1111	1	1
Echinococcus multilocularis	zinc finger protein Ran binding	0.0395	0.3288	0.318
Echinococcus multilocularis	ring and YY1 binding protein	0.0395	0.3288	0.318
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0158	0.0158
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0395	0.3288	0.3264
Plasmodium vivax	hypothetical protein, conserved	0.1111	1	0.5
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0094	0.0461	0.0427
Leishmania major	hypothetical protein, conserved	0.0395	0.3288	1
Echinococcus multilocularis	cathepsin b	0.0135	0.0849	0.0702
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0395	0.3288	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0036	0.0036
Leishmania major	hypothetical protein, conserved	0.0395	0.3288	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0395	0.3288	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0135	0.0849	0.0849
Schistosoma mansoni	hypothetical protein	0.0395	0.3288	0.3288
Schistosoma mansoni	RNA binding protein	0.0395	0.3288	0.3288
Schistosoma mansoni	tyrosinase precursor	0.0094	0.0461	0.0461
Echinococcus granulosus	ring and YY1 binding protein	0.0395	0.3288	0.318
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0135	0.0849	0.2582
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0395	0.3288	0.3264
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0158	0.0158
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0158	0.0158
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0135	0.0849	0.0849
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.1111	1	1
Onchocerca volvulus		0.1111	1	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0395	0.3288	1
Brugia malayi	ShTK domain containing protein	0.0094	0.0461	0.0427
Loa Loa (eye worm)	hypothetical protein	0.0395	0.3288	0.3288
Loa Loa (eye worm)	hypothetical protein	0.0395	0.3288	0.3288
Brugia malayi	RNA binding protein	0.0062	0.0158	0.0123
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0395	0.3288	1
Echinococcus granulosus	Zinc finger RanBP2 type	0.0395	0.3288	0.318
Giardia lamblia	Cathepsin B precursor	0.0045	0	0.5
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0789	0.6981	0.6932
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0395	0.3288	0.318
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.1111	1	1
Chlamydia trachomatis	DNA topoisomerase I	0.1111	1	0.5
Toxoplasma gondii	ran binding protein	0.0395	0.3288	0.3288
Echinococcus granulosus	cathepsin b	0.0135	0.0849	0.0702
Schistosoma mansoni	zinc finger protein	0.0395	0.3288	0.3288
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0135	0.0849	0.0849
Trypanosoma cruzi	hypothetical protein, conserved	0.0395	0.3288	1
Loa Loa (eye worm)	tyrosinase 1	0.0094	0.0461	0.0461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0158	0.0158
Echinococcus multilocularis	SWI:SNF matrix associated	0.1111	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1111	1	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0395	0.3288	1
Onchocerca volvulus		0.0395	0.3288	0.2964
Schistosoma mansoni	tyrosinase precursor	0.0094	0.0461	0.0461
Schistosoma mansoni	hypothetical protein	0.1111	1	1
Brugia malayi	YY1-associated factor 2	0.0395	0.3288	0.3264
Brugia malayi	TAR-binding protein	0.0062	0.0158	0.0123
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.1111	1	1
Echinococcus granulosus	cathepsin b	0.0135	0.0849	0.0702
Brugia malayi	cathepsin B-like cysteine proteinase	0.0135	0.0849	0.0816
Loa Loa (eye worm)	brahma associated protein	0.1111	1	1
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0094	0.0461	0.0427
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0158	0.0158
Echinococcus granulosus	zinc finger protein Ran binding	0.0395	0.3288	0.318
Leishmania major	hypothetical protein, conserved	0.0395	0.3288	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0395	0.3288	1
Chlamydia trachomatis	SWIB complex protein	0.1111	1	0.5
Onchocerca volvulus		0.0395	0.3288	0.2964
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0036	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0461	0.0461
Trypanosoma brucei	hypothetical protein, conserved	0.0395	0.3288	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0395	0.3288	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.1111	1	0.5
Leishmania major	hypothetical protein, conserved	0.0395	0.3288	1
Loa Loa (eye worm)	hypothetical protein	0.0395	0.3288	0.3288
Trypanosoma cruzi	hypothetical protein, conserved	0.0395	0.3288	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 63 uM	Cytotoxicity against human HeLa cells	ChEMBL.	22283451
MIC (functional)	= 16 ug ml-1	Antifungal activity against Candida albicans after 18 hrs by broth microdilution method	ChEMBL.	22283451

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: CHEMBL2011693

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1640671