TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 294.308 | Formula: C16H14N4O2
H donors: 1 H acceptors: 4 LogP: 1.92 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cn(c2c1cc(cc2)n1ncc(c1)C(=O)O)C(C)C
InChi: 1S/C16H14N4O2/c1-10(2)19-8-11(6-17)14-5-13(3-4-15(14)19)20-9-12(7-18-20)16(21)22/h3-5,7-10H,1-2H3,(H,21,22)
InChiKey: JLQQRYOWGCIMMZ-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
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (large chain)	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
Trichomonas vaginalis	xanthine dehydrogenase, putative	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
Trichomonas vaginalis	xanthine dehydrogenase, putative	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
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxL_2	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	family S9 non-peptidase homologue (S09 family)	0.0058	0.0425	0.1119
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0195	0.0512
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0344	0.3799	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0045	0.0274	0.072
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0195	0.0512
Echinococcus granulosus	expressed conserved protein	0.0099	0.0909	0.2344
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1651	0.4346
Echinococcus granulosus	Niemann Pick C1 protein	0.0151	0.1519	0.3961
Loa Loa (eye worm)	hypothetical protein	0.0344	0.3799	1
Brugia malayi	Carboxylesterase family protein	0.0058	0.0425	0.099
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0058	0.0425	0.0402
Loa Loa (eye worm)	CYP4Cod1	0.0045	0.0267	0.0702
Schistosoma mansoni	hypothetical protein	0.0182	0.1883	0.4957
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0195	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0058	0.0425	0.1062
Trypanosoma cruzi	cytochrome P450, putative	0.0045	0.0267	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0039	0.0194	0.017
Brugia malayi	hypothetical protein	0.0039	0.0194	0.0374
Echinococcus granulosus	geminin	0.0182	0.1883	0.4924
Loa Loa (eye worm)	hypothetical protein	0.0037	0.017	0.0448
Loa Loa (eye worm)	hypothetical protein	0.0053	0.037	0.0973
Trypanosoma brucei	cytochrome P450, putative	0.0045	0.0267	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.037	0.0843
Brugia malayi	Carboxylesterase family protein	0.0344	0.3799	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0194	0.045
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (small chain)	0.004	0.0211	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0394	0.1037
Brugia malayi	Carboxylesterase family protein	0.0344	0.3799	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0045	0.0267	0.1021
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0058	0.0425	0.1144
Echinococcus multilocularis	acetylcholinesterase	0.0344	0.3799	0.3784
Onchocerca volvulus		0.0258	0.2784	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0106	0.0985	0.0963
Schistosoma mansoni	gliotactin	0.0058	0.0425	0.1119
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0425	0.1119
Mycobacterium ulcerans	lipase LipD	0.0039	0.0195	0.0437
Echinococcus multilocularis	para nitrobenzyl esterase	0.0058	0.0425	0.0402
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.004	0.0211	0.0568
Echinococcus granulosus	para nitrobenzyl esterase	0.0058	0.0425	0.1062
Brugia malayi	beta-lactamase family protein	0.0039	0.0195	0.0375
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.004	0.0211	0.0568
Trichomonas vaginalis	aldehyde oxidase, putative	0.0209	0.221	1
Echinococcus multilocularis	protein patched	0.0045	0.0274	0.025
Loa Loa (eye worm)	acetylcholinesterase 1	0.0344	0.3799	1
Brugia malayi	CHE-14 protein	0.0045	0.0274	0.0586
Loa Loa (eye worm)	carboxylesterase	0.0344	0.3799	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0064	0.0494	0.0471
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0058	0.0425	0.0939
Schistosoma mansoni	hypothetical protein	0.0044	0.0254	0.0669
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0634	0.1668
Echinococcus multilocularis	sterol regulatory element binding protein	0.0045	0.0274	0.025
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0195	0.5
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0985	0.2592
Echinococcus granulosus	BC026374 protein S09 family	0.0058	0.0425	0.1062
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0195	0.0512
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0058	0.0425	0.1119
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0115	0.0302
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0195	0.0437
Loa Loa (eye worm)	MH2 domain-containing protein	0.0128	0.125	0.3289
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.037	0.0973
Onchocerca volvulus		0.0058	0.0425	0.089
Schistosoma mansoni	BC026374 protein (S09 family)	0.0058	0.0425	0.1119
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0209	0.221	1
Brugia malayi	beta-lactamase family protein	0.0039	0.0195	0.0375
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0195	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0195	0.0512
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0058	0.0425	0.0939
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0274	0.0392
Loa Loa (eye worm)	cytochrome P450 family protein	0.0045	0.0267	0.0702
Onchocerca volvulus		0.0058	0.0425	0.089
Loa Loa (eye worm)	transcription factor SMAD2	0.0128	0.125	0.3289
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.037	0.0843
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0425	0.1119
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0274	0.072
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0425	0.1119
Mycobacterium ulcerans	carbon monoxyde dehydrogenase medium chain CoxM	0.0071	0.0573	0.3502
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0224	0.0591
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0195	0.0437
Echinococcus granulosus	acetylcholinesterase	0.0344	0.3799	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0425	0.1119
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0246	0.265	1
Brugia malayi	Cytochrome P450 family protein	0.0045	0.0267	0.0568
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0209	0.221	1
Onchocerca volvulus		0.0058	0.0425	0.089
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0195	0.0451
Mycobacterium ulcerans	carboxylesterase, LipT	0.0058	0.0425	0.2303
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0058	0.0425	0.1119
Loa Loa (eye worm)	cytochrome P450 family protein	0.0045	0.0267	0.0702
Loa Loa (eye worm)	pax transcription factor protein 2	0.0258	0.2784	0.7329
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0107	0.1004	0.2643
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.017	0.031
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0195	0.0512
Mycobacterium ulcerans	carbon monoxide dehydrogenase	0.0139	0.1376	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0425	0.1119
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0254	0.067
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0024	0.0064
Brugia malayi	hypothetical protein	0.0162	0.1651	0.4264
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0064	0.0494	0.1246
Brugia malayi	Carboxylesterase family protein	0.0058	0.0425	0.099
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0195	0.0171
Echinococcus granulosus	carboxylesterase 5A	0.0344	0.3799	1
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (large chain)	0.0099	0.0904	0.2889
Onchocerca volvulus		0.0162	0.1651	0.5624
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0425	0.1119
Leishmania major	cytochrome p450-like protein	0.0045	0.0267	1
Loa Loa (eye worm)	hypothetical protein	0.0344	0.3799	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0039	0.0194	0.0449
Brugia malayi	beta-lactamase	0.0039	0.0195	0.0375
Echinococcus granulosus	neuroligin	0.0058	0.0425	0.1062
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0194	0.017
Echinococcus multilocularis	neuroligin	0.0058	0.0425	0.0402
Trypanosoma cruzi	cytochrome P450, putative	0.0045	0.0267	1
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxL_2	0.0099	0.0904	0.618
Schistosoma mansoni	hypothetical protein	0.0039	0.0194	0.0511
Echinococcus granulosus	Protein patched homolog 1	0.0045	0.0274	0.0661
Schistosoma mansoni	hypothetical protein	0.0044	0.0254	0.0669
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0106	0.0985	1
Treponema pallidum	quinoline 2-oxidoreductase	0.0033	0.0131	0.8682
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0099	0.0904	0.618
Onchocerca volvulus		0.0058	0.0425	0.089
Schistosoma mansoni	hypothetical protein	0.0044	0.0254	0.0669
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (medium chain)	0.0071	0.0573	0.1542
Onchocerca volvulus		0.0058	0.0425	0.089
Echinococcus multilocularis	expressed conserved protein	0.0099	0.0909	0.0887
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0194	0.0511
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0058	0.0425	0.0402
Schistosoma mansoni	hypothetical protein	0.0044	0.0254	0.0669
Echinococcus multilocularis	Niemann Pick C1 protein	0.0151	0.1519	0.1499
Schistosoma mansoni	patched 1	0.0045	0.0274	0.072
Toxoplasma gondii	ABC1 family protein	0.0039	0.0195	0.5
Schistosoma mansoni	acetylcholinesterase	0.0058	0.0425	0.1119
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0425	0.1119
Brugia malayi	Cytochrome P450 family protein	0.0045	0.0267	0.0568
Echinococcus multilocularis	geminin	0.0182	0.1883	0.1863
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0062	0.0471	0.2678
Echinococcus multilocularis	protein dispatched 1	0.0052	0.0349	0.0326
Trichomonas vaginalis	spcc417.12 protein, putative	0.0058	0.0425	0.1144
Echinococcus granulosus	sterol regulatory element binding protein	0.0045	0.0274	0.0661
Schistosoma mansoni	bromodomain containing protein	0.0068	0.054	0.142
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0195	0.0512
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0195	0.0512
Brugia malayi	Pax transcription factor protein 2	0.0258	0.2784	0.729
Echinococcus multilocularis	carboxylesterase 5A	0.0344	0.3799	0.3784
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0058	0.0425	0.1119
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0058	0.0425	0.0939
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0195	0.0437
Echinococcus multilocularis	acetylcholinesterase	0.0344	0.3799	0.3784
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0195	0.0375
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0195	0.0512
Echinococcus granulosus	Niemann Pick C1 protein	0.0106	0.0985	0.2544
Loa Loa (eye worm)	carboxylesterase	0.0058	0.0425	0.1119
Loa Loa (eye worm)	carboxylesterase	0.0058	0.0425	0.1119
Brugia malayi	MH2 domain containing protein	0.0128	0.125	0.3192
Schistosoma mansoni	hypothetical protein	0.0182	0.1883	0.4957
Brugia malayi	Bromodomain containing protein	0.0041	0.0224	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0279	0.0733
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0195	0.0437
Treponema pallidum	hypothetical protein	0.0034	0.0141	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0106	0.0985	0.2485
Echinococcus granulosus	acetylcholinesterase	0.0344	0.3799	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0195	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0195	0.0512
Brugia malayi	Carboxylesterase family protein	0.0058	0.0425	0.099
Brugia malayi	hypothetical protein	0.0058	0.0425	0.099
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxM_2	0.0071	0.0573	0.3502
Schistosoma mansoni	hypothetical protein	0.0037	0.017	0.0448
Brugia malayi	Carboxylesterase family protein	0.0058	0.0425	0.099
Brugia malayi	Bromodomain containing protein	0.008	0.0688	0.1692

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.4 nM	BindingDB_Patents: Inhibition Activity. Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.	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: CHEMBL3652780

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 1995660