TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 256.296 | Formula: C16H16O3
H donors: 1 H acceptors: 1 LogP: 2.9 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OCC(c1ccc2c(c1)Oc1ccccc1CO2)C
InChi: 1S/C16H16O3/c1-11(9-17)12-6-7-15-16(8-12)19-14-5-3-2-4-13(14)10-18-15/h2-8,11,17H,9-10H2,1H3
InChiKey: OUALCKBCQJJGSV-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

Species	Target name	Source	Bibliographic reference
Ovis aries	Prostaglandin G/H synthase (cyclooxygenase)	Starlite/ChEMBL	References

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
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0116	0.7701	1
Onchocerca volvulus		0.0091	0.5739	0.9352
Treponema pallidum	NADH oxidase	0.0016	0	0.5
Onchocerca volvulus		0.0095	0.6083	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0091	0.5739	0.5739
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0787	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0091	0.5739	0.9356
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0105	0.6806	0.8837
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0091	0.5739	0.5739
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0091	0.5739	0.5739
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.2299	1
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.6083	1
Loa Loa (eye worm)	trypsin family protein	0.0091	0.5739	0.9356
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0787	0.0069
Trypanosoma brucei	trypanothione reductase	0.0046	0.2299	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0091	0.5739	0.5739
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Echinococcus multilocularis	lamin	0.0026	0.0787	0.1294
Loa Loa (eye worm)	hypothetical protein	0.0091	0.5739	0.9356
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.6083	1
Echinococcus granulosus	tar DNA binding protein	0.0061	0.3494	0.5744
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.6083	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Onchocerca volvulus		0.0091	0.5739	0.9352
Onchocerca volvulus	Chorion peroxidase homolog	0.0095	0.6083	1
Onchocerca volvulus		0.0091	0.5739	0.9352
Loa Loa (eye worm)	hypothetical protein	0.0091	0.5739	0.9356
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0105	0.6806	0.8837
Brugia malayi	TAR-binding protein	0.0061	0.3494	0.5744
Echinococcus granulosus	peroxidasin	0.0095	0.6083	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0091	0.5739	0.5739
Schistosoma mansoni	jumonji domain containing protein	0.0057	0.3157	0.3157
Schistosoma mansoni	lamin	0.0026	0.0787	0.0787
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Toxoplasma gondii	thioredoxin reductase	0.0046	0.2299	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0091	0.5739	0.5739
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0105	0.6806	0.8837
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.6083	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0116	0.7701	1
Echinococcus multilocularis	transmembrane protease serine 3	0.0091	0.5739	0.9436
Onchocerca volvulus		0.0095	0.6083	1
Brugia malayi	Trypsin family protein	0.0091	0.5739	0.9436
Schistosoma mansoni	cercarial elastase (S01 family)	0.0091	0.5739	0.5739
Echinococcus granulosus	transmembrane protease serine 3	0.0091	0.5739	0.9436
Onchocerca volvulus	Peroxidasin homolog	0.0095	0.6083	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.5739	0.9356
Brugia malayi	Trypsin family protein	0.0091	0.5739	0.9436
Plasmodium vivax	glutathione reductase, putative	0.0046	0.2299	1
Echinococcus multilocularis	musashi	0.0026	0.0787	0.1294
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0057	0.3157	0.5189
Echinococcus granulosus	lamin dm0	0.0026	0.0787	0.1294
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Schistosoma mansoni	hypothetical protein	0.0091	0.5739	0.5739
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0105	0.6806	0.8837
Onchocerca volvulus	Dual oxidase homolog	0.0095	0.6083	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3494	0.3494
Trichomonas vaginalis	glutathione reductase, putative	0.0016	0	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0091	0.5739	0.5739
Echinococcus multilocularis	Mastin	0.0091	0.5739	0.9436
Brugia malayi	Trypsin family protein	0.0091	0.5739	0.9436
Echinococcus multilocularis	lysine specific demethylase 5A	0.0057	0.3157	0.5189
Schistosoma mansoni	cercarial elastase (S01 family)	0.0091	0.5739	0.5739
Brugia malayi	Trypsin family protein	0.0091	0.5739	0.9436
Leishmania major	trypanothione reductase	0.0046	0.2299	1
Echinococcus granulosus	lamin	0.0026	0.0787	0.1294
Schistosoma mansoni	cercarial elastase (S01 family)	0.0091	0.5739	0.5739
Schistosoma mansoni	cercarial elastase (S01 family)	0.0091	0.5739	0.5739
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0787	0.1294
Echinococcus granulosus	enteropeptidase	0.0091	0.5739	0.9436
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0091	0.5739	0.9436
Schistosoma mansoni	cercarial elastase (S01 family)	0.0091	0.5739	0.5739
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.2299	1
Onchocerca volvulus	Peroxidase homolog	0.0095	0.6083	1
Brugia malayi	jmjC domain containing protein	0.0057	0.3157	0.5189
Onchocerca volvulus		0.0095	0.6083	1
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0091	0.5739	0.9436
Echinococcus multilocularis	lamin dm0	0.0026	0.0787	0.1294
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Echinococcus granulosus	glycoprotein Antigen 5	0.0091	0.5739	0.9436
Loa Loa (eye worm)	hypothetical protein	0.0091	0.5739	0.9356
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0091	0.5739	0.5739
Onchocerca volvulus		0.0091	0.5739	0.9352
Mycobacterium tuberculosis	Probable reductase	0.0105	0.6806	0.8837
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.2299	0.2904
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.6083	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.6083	1
Brugia malayi	hypothetical protein	0.0091	0.5739	0.9436
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0016	0	0.5
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0091	0.5739	0.9436
Echinococcus granulosus	intermediate filament protein	0.0026	0.0787	0.1294
Trichomonas vaginalis	mercuric reductase, putative	0.0016	0	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0095	0.6083	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0091	0.5739	0.5739
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0091	0.5739	0.5739
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.3494	0.5744
Schistosoma mansoni	hypothetical protein	0.0091	0.5739	0.5739
Echinococcus multilocularis	enteropeptidase	0.0091	0.5739	0.9436
Schistosoma mansoni	cercarial elastase (S01 family)	0.0091	0.5739	0.5739
Echinococcus granulosus	lysine specific demethylase 5A	0.0057	0.3157	0.5189
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0091	0.5739	0.9436
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.2299	0.3779
Loa Loa (eye worm)	jmjC domain-containing protein	0.0057	0.3157	0.4512
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0057	0.3157	0.5189
Brugia malayi	intermediate filament protein	0.0026	0.0787	0.1294
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Brugia malayi	RNA binding protein	0.0061	0.3494	0.5744
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0105	0.6806	0.8837
Echinococcus multilocularis	peroxidasin	0.0095	0.6083	1
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.6083	1
Onchocerca volvulus	Peroxidase homolog	0.0095	0.6083	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0	0.5
Schistosoma mansoni	peroxidasin	0.0095	0.6083	0.6083
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.3157	0.3157
Schistosoma mansoni	cercarial elastase (S01 family)	0.0091	0.5739	0.5739
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0091	0.5739	0.5739
Brugia malayi	Trypsin-like protease protein 5	0.0091	0.5739	0.9436
Echinococcus granulosus	Mastin	0.0091	0.5739	0.9436
Loa Loa (eye worm)	hypothetical protein	0.0091	0.5739	0.9356
Mycobacterium tuberculosis	Probable oxidoreductase	0.0116	0.7701	1
Plasmodium falciparum	glutathione reductase	0.0046	0.2299	1
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0091	0.5739	0.9436
Schistosoma mansoni	lamin	0.0026	0.0787	0.0787
Onchocerca volvulus	Peroxidasin homolog	0.0095	0.6083	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3494	0.3494
Brugia malayi	Peroxidasin	0.0095	0.6083	1
Onchocerca volvulus		0.0091	0.5739	0.9352
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0091	0.5739	0.5739
Schistosoma mansoni	peroxidasin	0.0095	0.6083	0.6083
Echinococcus multilocularis	glycoprotein Antigen 5	0.0091	0.5739	0.9436
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.2299	0.3779
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.2299	0.2985
Plasmodium falciparum	thioredoxin reductase	0.0046	0.2299	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.5739	0.9356
Onchocerca volvulus		0.0091	0.5739	0.9352
Mycobacterium ulcerans	hypothetical protein	0.0091	0.5739	1
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.3494	0.5744
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3494	0.3494
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0787	0.0787
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0787	0.0069
Brugia malayi	Thioredoxin reductase	0.0046	0.2299	0.3779
Brugia malayi	hypothetical protein	0.0095	0.6083	1
Brugia malayi	jmjC domain containing protein	0.0057	0.3157	0.5189
Loa Loa (eye worm)	RNA binding protein	0.0061	0.3494	0.5145
Loa Loa (eye worm)	hypothetical protein	0.0095	0.6083	1
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.3494	0.5145
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.3157	0.3157
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0116	0.7701	1
Brugia malayi	Blistered cuticle protein 3	0.0095	0.6083	1
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.6083	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3494	0.3494
Brugia malayi	glutathione reductase	0.0046	0.2299	0.3779
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3494	0.3494
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.6083	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.3494	0.5145
Loa Loa (eye worm)	glutathione reductase	0.0046	0.2299	0.2904

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.8 uM	Inhibition of Prostaglandin G/H synthase of ram seminal vesicle microsomes	ChEMBL.	3488405
IC50 (binding)	= 1.8 uM	Inhibition of Prostaglandin G/H synthase of ram seminal vesicle microsomes	ChEMBL.	3488405
Inhibition (functional)	= 9 %	Antiinflammatory activity of the compound was evaluated by the inhibition of rat carrageenan foot edema (CFE) assay at the dose of 1 mg/kg	ChEMBL.	3488405
Inhibition (functional)	= 19 %	Antiinflammatory activity of the compound was evaluated by the inhibition of rat carrageenan foot edema (CFE) assay at the dose of 3 mg/kg	ChEMBL.	3488405
Inhibition (functional)	= 45 %	Antiinflammatory activity of the compound was evaluated by the inhibition of rat carrageenan foot edema (CFE) assay at the dose of 10 mg/kg	ChEMBL.	3488405

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: CHEMBL32990

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 44039