TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 286.322 | Formula: C17H18O4
H donors: 1 H acceptors: 3 LogP: 2.72 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CCc1cccc(c1)O)/C=C/C[C@@H]1CC=CC(=O)O1
InChi: 1S/C17H18O4/c18-14(11-10-13-4-1-6-15(19)12-13)5-2-7-16-8-3-9-17(20)21-16/h1-6,9,12,16,19H,7-8,10-11H2/b5-2+/t16-/m1/s1
InChiKey: BVQMWFPCWPLSLU-OUGHUQCRSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	transmembrane protease serine 3	0.0229	1	1
Mycobacterium ulcerans	hypothetical protein	0.0229	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	1	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0032	0.0256	0.0256
Entamoeba histolytica	aldose reductase, putative	0.0082	0.2729	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	1	1
Giardia lamblia	Aldose reductase	0.0082	0.2729	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0082	0.2729	0.2729
Loa Loa (eye worm)	trypsin family protein	0.0229	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0082	0.2729	0.5
Loa Loa (eye worm)	glutamate receptor 1	0.0073	0.2269	0.2269
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0229	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0082	0.2729	0.5
Onchocerca volvulus		0.0229	1	1
Echinococcus multilocularis	aldo keto reductase	0.0082	0.2729	0.2729
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0229	1	1
Echinococcus multilocularis	aldo keto reductase	0.0082	0.2729	0.2729
Loa Loa (eye worm)	oxidoreductase	0.0082	0.2729	0.2729
Echinococcus multilocularis	enteropeptidase	0.0229	1	1
Loa Loa (eye worm)	hypothetical protein	0.0229	1	1
Echinococcus granulosus	transmembrane protease serine 3	0.0229	1	1
Loa Loa (eye worm)	oxidoreductase	0.0082	0.2729	0.2729
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0032	0.0256	0.0256
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0082	0.2729	0.2729
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	1	1
Echinococcus multilocularis	glutamate receptor 4	0.0046	0.0922	0.0922
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0082	0.2729	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0229	1	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0922	0.0922
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0229	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0082	0.2729	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0068	0.2026	0.2026
Loa Loa (eye worm)	hypothetical protein	0.0229	1	1
Echinococcus granulosus	hypothetical protein	0.0082	0.2729	0.2729
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0082	0.2729	0.2729
Trichomonas vaginalis	aldo-keto reductase, putative	0.0082	0.2729	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0082	0.2729	0.5
Echinococcus multilocularis	aldehyde reductase	0.0059	0.1548	0.1548
Echinococcus granulosus	glutamate receptor 4	0.0046	0.0922	0.0922
Schistosoma mansoni	pol-related	0.0082	0.2729	0.2729
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0082	0.2729	0.2729
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0082	0.2729	0.2729
Trichomonas vaginalis	aldo-keto reductase, putative	0.0082	0.2729	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0082	0.2729	0.2729
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0056	0.142	0.142
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0082	0.2729	0.5
Onchocerca volvulus		0.0229	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0082	0.2729	0.2729
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0082	0.2729	0.2729
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0229	1	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0032	0.0256	0.0256
Leishmania major	prostaglandin f synthase, putative	0.0082	0.2729	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0082	0.2729	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0229	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0082	0.2729	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0082	0.2729	0.2729
Loa Loa (eye worm)	oxidoreductase	0.0082	0.2729	0.2729
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0082	0.2729	0.2729
Trichomonas vaginalis	aldo-keto reductase, putative	0.0082	0.2729	0.5
Schistosoma mansoni	hypothetical protein	0.0229	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0082	0.2729	0.2729
Trichomonas vaginalis	aldo-keto reductase, putative	0.0082	0.2729	0.5
Brugia malayi	hypothetical protein	0.0229	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0229	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	1	1
Schistosoma mansoni	aldo-keto reductase	0.0082	0.2729	0.2729
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0082	0.2729	0.2729
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0082	0.2729	0.5
Schistosoma mansoni	glutamate receptor NMDA	0.0032	0.0256	0.0256
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0032	0.0256	0.0256
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	1	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0922	0.0922
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0229	1	1
Onchocerca volvulus		0.0229	1	1
Brugia malayi	Trypsin family protein	0.0229	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0082	0.2729	0.5
Schistosoma mansoni	hypothetical protein	0.0229	1	1
Loa Loa (eye worm)	hypothetical protein	0.0229	1	1
Onchocerca volvulus		0.0229	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0082	0.2729	0.0595
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0082	0.2729	0.2729
Trichomonas vaginalis	aldo-keto reductase, putative	0.0082	0.2729	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0082	0.2729	0.5
Echinococcus multilocularis	aldo keto reductase	0.0082	0.2729	0.2729
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0082	0.2729	0.2729
Trichomonas vaginalis	aldo-keto reductase, putative	0.0082	0.2729	0.5
Echinococcus granulosus	Mastin	0.0229	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0082	0.2729	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0082	0.2729	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0922	0.0922
Echinococcus granulosus	aldo keto reductase	0.0082	0.2729	0.2729
Onchocerca volvulus		0.0229	1	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0229	1	1
Loa Loa (eye worm)	oxidoreductase	0.0082	0.2729	0.2729
Trypanosoma cruzi	aldo-keto reductase	0.0082	0.2729	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0082	0.2729	0.0595
Loa Loa (eye worm)	oxidoreductase	0.0082	0.2729	0.2729
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0229	1	1
Echinococcus granulosus	glutamate receptor 2	0.0078	0.2524	0.2524
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2729	0.2729
Loa Loa (eye worm)	hypothetical protein	0.0229	1	1
Echinococcus granulosus	enteropeptidase	0.0229	1	1
Echinococcus multilocularis	aldo keto reductase	0.0082	0.2729	0.2729
Trypanosoma cruzi	aldo/keto reductase, putative	0.0082	0.2729	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0229	1	1
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0229	1	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0032	0.0256	0.0256
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	1	1
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0056	0.142	0.142
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0082	0.2729	0.2729
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0229	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0082	0.2729	0.2729
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	1	1
Echinococcus multilocularis	Mastin	0.0229	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0082	0.2729	0.2729
Schistosoma mansoni	aldo-keto reductase	0.0082	0.2729	0.2729
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0082	0.2729	0.2729
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0032	0.0256	0.0256
Brugia malayi	Trypsin-like protease protein 5	0.0229	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0082	0.2729	0.0595
Giardia lamblia	Aldose reductase	0.0082	0.2729	0.5
Onchocerca volvulus		0.0229	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	1	1
Echinococcus multilocularis	glutamate receptor 2	0.0078	0.2524	0.2524
Loa Loa (eye worm)	hypothetical protein	0.0229	1	1
Echinococcus multilocularis	glycoprotein Antigen 5	0.0229	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0082	0.2729	0.0595
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0078	0.2524	0.2524
Entamoeba histolytica	aldose reductase, putative	0.0082	0.2729	0.5
Echinococcus granulosus	aldehyde reductase	0.0059	0.1548	0.1548
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0082	0.2729	0.2729
Loa Loa (eye worm)	hypothetical protein	0.0229	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0082	0.2729	0.5
Echinococcus granulosus	aldo keto reductase	0.0082	0.2729	0.2729
Loa Loa (eye worm)	hypothetical protein	0.0229	1	1
Brugia malayi	Trypsin family protein	0.0229	1	1
Leishmania major	aldo-keto reductase-like protein	0.0082	0.2729	0.5
Toxoplasma gondii	aldose reductase, putative	0.0082	0.2729	0.5
Trypanosoma brucei	prostaglandin f synthase	0.0082	0.2729	0.5
Echinococcus granulosus	glycoprotein Antigen 5	0.0229	1	1
Entamoeba histolytica	aldose reductase, putative	0.0082	0.2729	0.5
Brugia malayi	Trypsin family protein	0.0229	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0082	0.2729	1
Echinococcus granulosus	glutamate receptor 1	0.0046	0.0922	0.0922
Echinococcus granulosus	aldo keto reductase	0.0082	0.2729	0.2729
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0078	0.2524	0.2524
Echinococcus granulosus	glutamate receptor 2	0.0068	0.2026	0.2026
Echinococcus multilocularis	glutamate receptor 2	0.0073	0.2269	0.2269
Trichomonas vaginalis	aldo/keto reductase, putative	0.0082	0.2729	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0082	0.2729	0.2729
Trichomonas vaginalis	aldo/keto reductase, putative	0.0082	0.2729	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5.12 uM	Cytotoxicity against estrogen receptor-positive human MCF7 cells assessed as cell viability after 72 hrs by MTT assay	ChEMBL.	24508135

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	24508135

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: CHEMBL3127179

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 1829319