TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 304.299 | Formula: C18H12N2O3
H donors: 2 H acceptors: 4 LogP: 2.84 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cn(cc1c1ccccc1O)c1ccc(cc1)C(=O)O
InChi: 1S/C18H12N2O3/c19-9-13-10-20(14-7-5-12(6-8-14)18(22)23)11-16(13)15-3-1-2-4-17(15)21/h1-8,10-11,21H,(H,22,23)
InChiKey: OMCBAIJQLSFTEU-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
Bos taurus	Xanthine dehydrogenase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	xanthine dehydrogenase, putative	Get druggable targets OG5_127252	All targets in OG5_127252
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (large chain)	Get druggable targets OG5_127252	All targets in OG5_127252
Trichomonas vaginalis	xanthine dehydrogenase, putative	Get druggable targets OG5_127252	All targets in OG5_127252
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxL_2	Get druggable targets OG5_127252	All targets in OG5_127252
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	Get druggable targets OG5_127252	All targets in OG5_127252
Trichomonas vaginalis	aldehyde oxidase, putative	Get druggable targets OG5_127252	All targets in OG5_127252
Mycobacterium ulcerans	carbon monoxide dehydrogenase	Get druggable targets OG5_127252	All targets in OG5_127252

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
Schistosoma mansoni	chromobox protein	0.0067	0.1625	0.2921
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0884	0.1146
Onchocerca volvulus		0.0038	0.0488	0.0594
Plasmodium falciparum	LCCL domain-containing protein	0.0038	0.0488	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0092	0.2596	0.4687
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0127	0.0197
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.088	0.1118
Brugia malayi	jmjC domain containing protein	0.0034	0.0332	0.0407
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0209	0.7163	0.7151
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0286	0.0486
Schistosoma mansoni	rab6-interacting	0.0038	0.0488	0.0853
Loa Loa (eye worm)	hypothetical protein	0.003	0.0156	0.0202
Brugia malayi	chromobox protein homolog 3	0.0038	0.0473	0.0591
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0488	0.0632
Loa Loa (eye worm)	heterochromatin protein 1	0.0067	0.1625	0.2106
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0127	1
Brugia malayi	hypothetical protein	0.0038	0.0488	0.0609
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0488	0.0632
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0019	0.0024
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (medium chain)	0.0071	0.1759	0.3138
Echinococcus granulosus	RUN	0.0038	0.0488	0.0853
Plasmodium vivax	SET domain protein, putative	0.0029	0.0127	0.0679
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (large chain)	0.0099	0.2851	0.6002
Brugia malayi	follicle stimulating hormone receptor	0.0223	0.7718	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0127	0.0197
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.1269	0.1644
Echinococcus multilocularis	RUN	0.0038	0.0488	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0048	0.088	0.114
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.004	0.0562	0.0568
Schistosoma mansoni	loxhd1	0.0038	0.0488	0.0853
Trichomonas vaginalis	set domain proteins, putative	0.0229	0.7916	0.7907
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0332	0.0569
Echinococcus granulosus	lipoxygenase domain containing protein	0.0038	0.0488	0.0853
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0138	0.4376	0.5
Treponema pallidum	hypothetical protein	0.0034	0.033	0.0236
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0223	0.7718	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0332	0.0569
Echinococcus multilocularis	peregrin	0.0028	0.0101	0.015
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0127	0.0197
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0092	0.2596	0.4687
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0585	0.0543
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0038	0.0488	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0127	0.0165
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.088	0.114
Brugia malayi	hypothetical protein	0.0038	0.0488	0.0609
Echinococcus granulosus	Polycystic kidney disease protein	0.0038	0.0488	0.0853
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0138	0.4376	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0127	0.0197
Mycobacterium ulcerans	carbon monoxyde dehydrogenase medium chain CoxM	0.0071	0.1759	0.3502
Schistosoma mansoni	hypothetical protein	0.0028	0.0101	0.015
Onchocerca volvulus		0.003	0.0156	0.0174
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Loa Loa (eye worm)	PHD-finger family protein	0.0028	0.0101	0.0131
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0127	0.0197
Echinococcus granulosus	chromobox protein 1	0.0067	0.1625	0.2921
Loa Loa (eye worm)	jmjC domain-containing protein	0.0034	0.0332	0.043
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0019	0.0024
Onchocerca volvulus		0.0229	0.7916	1
Brugia malayi	Pre-SET motif family protein	0.0029	0.0127	0.0141
Plasmodium vivax	multidomain scavenger receptor, putative	0.0038	0.0488	1
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0028	0.0101	0.015
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0101	0.0131
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0332	0.0569
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.088	0.1118
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0138	0.4376	0.9919
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0209	0.7163	0.7151
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0282	1	0.5
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxL_2	0.0099	0.2851	0.618
Schistosoma mansoni	hypothetical protein	0.0038	0.0488	0.0853
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0062	0.1423	0.2678
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0201	0.6834	0.8855
Echinococcus multilocularis	Polycystic kidney disease protein	0.0038	0.0488	0.0853
Mycobacterium ulcerans	carbon monoxide dehydrogenase	0.0139	0.4409	1
Schistosoma mansoni	jumonji domain containing protein	0.0073	0.1858	0.3345
Brugia malayi	Doublecortin family protein	0.0038	0.0488	0.0609
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Schistosoma mansoni	chromobox protein	0.0067	0.1625	0.2921
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.004	0.0562	0.0568
Schistosoma mansoni	rab6-interacting	0.0038	0.0488	0.0853
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0099	0.2851	0.618
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.053	0.0931
Treponema pallidum	quinoline 2-oxidoreductase	0.0033	0.0299	0.0205
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxM_2	0.0071	0.1759	0.3502
Giardia lamblia	Fructose-bisphosphate aldolase	0.0282	1	1
Echinococcus multilocularis	chromobox protein 1	0.0067	0.1625	0.2921
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0473	0.0431
Trichomonas vaginalis	aldehyde oxidase, putative	0.0209	0.7163	0.7151
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0086	0.0122
Treponema pallidum	fructose-bisphosphate aldolase	0.0282	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0286	0.0371
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0028	0.0101	0.015
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Onchocerca volvulus		0.004	0.0556	0.0681
Brugia malayi	jmjC domain containing protein	0.0092	0.2596	0.3348
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0286	0.0347
Echinococcus granulosus	PHD finger protein rhinoceros	0.0028	0.0101	0.015
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0019	0.0024
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.0473	0.0576
Echinococcus granulosus	lipoxygenase domain containing protein	0.0038	0.0488	0.0853
Echinococcus granulosus	peregrin	0.0028	0.0101	0.015
Echinococcus granulosus	lysine specific demethylase 5A	0.0034	0.0332	0.0569
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0473	0.0431
Echinococcus granulosus	chromobox protein 1	0.0067	0.1625	0.2921
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0127	0.0197
Schistosoma mansoni	lipoxygenase	0.0099	0.2848	0.5144
Schistosoma mansoni	polycystin 1-related	0.0038	0.0488	0.0853
Brugia malayi	Bromodomain containing protein	0.0028	0.0101	0.0107
Onchocerca volvulus		0.0038	0.0488	0.0594
Trichomonas vaginalis	chromobox protein, putative	0.0067	0.1625	0.1588
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0167	0.5518	1
Schistosoma mansoni	lipoxygenase	0.0167	0.5518	1
Trichomonas vaginalis	chromobox protein, putative	0.0067	0.1625	0.1588
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0585	0.0717
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0038	0.0488	0.0853
Brugia malayi	Heterochromatin protein 1	0.0067	0.1625	0.2087
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0167	0.5518	1
Brugia malayi	Pre-SET motif family protein	0.0201	0.6834	0.8852
Echinococcus multilocularis	chromobox protein 1	0.0067	0.1625	0.2921
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0473	0.0613
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.004	0.0556	0.0977
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.053	0.0931
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0585	0.0543
Brugia malayi	PHD-finger family protein	0.0028	0.0101	0.0107
Loa Loa (eye worm)	doublecortin family protein	0.0038	0.0488	0.0632
Onchocerca volvulus	Alhambra homolog	0.0028	0.0101	0.0104
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4 nM	BindingDB_Patents: Inhibition Assay. Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 µL/well. In addition, test compounds diluted with PBS were added at 50 µL/well. Xanthine (Wako) at 200 µM prepared with PBS was added at 100 µL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.	ChEMBL.	No reference

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: CHEMBL3663151

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 2000759