TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 324.377 | Formula: C18H20N4O2
H donors: 2 H acceptors: 4 LogP: 3.55 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(ccc1OCC1CCCCC1)c1cc(O)nc(n1)N
InChi: 1S/C18H20N4O2/c19-10-14-8-13(15-9-17(23)22-18(20)21-15)6-7-16(14)24-11-12-4-2-1-3-5-12/h6-9,12H,1-5,11H2,(H3,20,21,22,23)
InChiKey: OYKRFANIYHCCGO-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	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	aerobic-type carbon monoxide dehydrogenase subunit CoxL_2	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
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
Trichomonas vaginalis	xanthine dehydrogenase, putative	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
Mycobacterium tuberculosis	Possible oxidoreductase	0.0192	0.0355	0.0383
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0192	0.0355	0.5
Echinococcus multilocularis	glutamate receptor 2	0.016	0.0232	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0355	0.0961
Schistosoma mansoni	glutamate receptor AMPA	0.0134	0.0135	0.006
Echinococcus multilocularis	acetylcholinesterase	0.0772	0.2561	1
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0209	0.0421	1
Echinococcus granulosus	acetylcholinesterase	0.0772	0.2561	1
Loa Loa (eye worm)	hypothetical protein	0.0772	0.2561	1
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0192	0.0355	0.0355
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0192	0.0355	0.1239
Brugia malayi	Glutamate receptor 2 precursor	0.0134	0.0135	0.006
Echinococcus multilocularis	BC026374 protein (S09 family)	0.013	0.0121	0.0307
Mycobacterium ulcerans	carboxylesterase, LipT	0.013	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0355	0.0961
Echinococcus granulosus	glutamate receptor NMDA	0.0265	0.0632	0.2339
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0192	0.0355	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.013	0.0121	0.0307
Echinococcus multilocularis	glutamate receptor 2	0.0134	0.0135	0.0366
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.016	0.0232	0.0751
Toxoplasma gondii	histone lysine-specific demethylase	0.0192	0.0355	0.5
Schistosoma mansoni	amine oxidase	0.0192	0.0355	0.0961
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0192	0.0355	0.1239
Schistosoma mansoni	glutamate receptor kainate	0.0134	0.0135	0.006
Brugia malayi	amine oxidase, flavin-containing family protein	0.0192	0.0355	0.0961
Schistosoma mansoni	glutamate receptor NMDA	0.0318	0.0836	0.2929
Onchocerca volvulus		0.0192	0.0355	0.3446
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0192	0.0355	0.5
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.2534	0.9269	1
Schistosoma mansoni	glutamate receptor kainate	0.0134	0.0135	0.006
Echinococcus granulosus	para nitrobenzyl esterase	0.013	0.0121	0.0307
Mycobacterium tuberculosis	Carboxylesterase LipT	0.013	0.0121	0.013
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0192	0.0355	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0355	0.0961
Mycobacterium ulcerans	monoamine oxidase	0.0192	0.0355	0.0355
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.016	0.0232	0.0751
Leishmania major	UDP-galactopyranose mutase	0.0192	0.0355	0.5
Schistosoma mansoni	ATP-binding cassette transporter	0.0134	0.0135	0.006
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.016	0.0232	0.0751
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0318	0.0836	0.3146
Echinococcus granulosus	neuroligin	0.013	0.0121	0.0307
Trichomonas vaginalis	aldehyde oxidase, putative	0.0209	0.0421	1
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0192	0.0355	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.013	0.0121	0.0307
Loa Loa (eye worm)	glutamate receptor 1	0.0134	0.0135	0.006
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0209	0.0421	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.016	0.0232	0.0751
Brugia malayi	Serotonin receptor	0.0458	0.1369	0.5115
Echinococcus granulosus	BC026374 protein S09 family	0.013	0.0121	0.0307
Echinococcus granulosus	hypothetical protein	0.0684	0.2228	0.8676
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0355	0.0961
Echinococcus multilocularis	neuroligin	0.013	0.0121	0.0307
Schistosoma mansoni	amine oxidase	0.0192	0.0355	0.0961
Loa Loa (eye worm)	glutamate receptor 2	0.0134	0.0135	0.006
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0355	0.0961
Schistosoma mansoni	glutamate receptor kainate	0.0134	0.0135	0.006
Loa Loa (eye worm)	acetylcholinesterase 1	0.0772	0.2561	1
Brugia malayi	Glutamate receptor 1 precursor	0.0134	0.0135	0.006
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.016	0.0232	0.0751
Plasmodium vivax	hypothetical protein, conserved	0.0192	0.0355	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0192	0.0355	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0772	0.2561	1
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0192	0.0355	0.5
Brugia malayi	Carboxylesterase family protein	0.0772	0.2561	1
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0318	0.0836	0.3146
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.013	0.0121	0.013
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.016	0.0232	0.0751
Loa Loa (eye worm)	carboxylesterase	0.0772	0.2561	1
Echinococcus multilocularis	glutamate receptor NMDA	0.0265	0.0632	0.2339
Echinococcus multilocularis	acetylcholinesterase	0.0772	0.2561	1
Echinococcus granulosus	nmda type glutamate receptor	0.0314	0.0821	0.309
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0192	0.0355	0.5
Echinococcus granulosus	nmda type glutamate receptor	0.029	0.0729	0.2724
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0192	0.0355	0.5
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0192	0.0355	0.1239
Echinococcus granulosus	glutamate receptor 2	0.016	0.0232	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0772	0.2561	1
Echinococcus multilocularis	carboxylesterase 5A	0.0772	0.2561	1
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0192	0.0355	0.1239
Brugia malayi	SWIRM domain containing protein	0.0192	0.0355	0.0961
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0192	0.0355	0.0961
Echinococcus multilocularis	para nitrobenzyl esterase	0.013	0.0121	0.0307
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.013	0.0121	0.013
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0192	0.0355	0.5
Echinococcus granulosus	acetylcholinesterase	0.0772	0.2561	1
Echinococcus multilocularis	conserved hypothetical protein	0.0677	0.2201	0.8571
Echinococcus multilocularis	nmda type glutamate receptor	0.0314	0.0821	0.309
Schistosoma mansoni	glutamate receptor AMPA	0.0134	0.0135	0.006
Mycobacterium ulcerans	oxidoreductase	0.0192	0.0355	0.0355
Brugia malayi	Telomerase reverse transcriptase	0.0225	0.048	0.1471
Echinococcus multilocularis		0.0192	0.0355	0.1239
Brugia malayi	hypothetical protein	0.0192	0.0355	0.0961
Plasmodium falciparum	protoporphyrinogen oxidase	0.0192	0.0355	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.016	0.0232	0.0751
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0192	0.0355	0.5
Mycobacterium ulcerans	carbon monoxide dehydrogenase	0.0139	0.0152	0.0152
Echinococcus multilocularis	nmda type glutamate receptor	0.029	0.0729	0.2724
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.016	0.0232	0.0751
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0309	0.0801	1
Schistosoma mansoni	glutamate receptor NMDA	0.0425	0.124	0.4587
Brugia malayi	Carboxylesterase family protein	0.0772	0.2561	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0192	0.0355	0.0961
Mycobacterium ulcerans	dehydrogenase	0.0192	0.0355	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0355	0.0961
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0772	0.2561	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.01 uM	Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis	ChEMBL.	23265878

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: CHEMBL2322146

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 1726795