TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 269.299 | Formula: C15H15N3O2
H donors: 1 H acceptors: 4 LogP: 2.86 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(ccc1OCC(C)C)c1ncnc(c1)O
InChi: 1S/C15H15N3O2/c1-10(2)8-20-14-4-3-11(5-12(14)7-16)13-6-15(19)18-9-17-13/h3-6,9-10H,8H2,1-2H3,(H,17,18,19)
InChiKey: YPKLRTWFGKNQCV-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	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
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

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
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.005	0.015	0.5
Schistosoma mansoni	furin-1 (S08 family)	0.0513	0.4186	0.4178
Toxoplasma gondii	subtilisin SUB12	0.005	0.015	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0279	0.214	0.3423
Loa Loa (eye worm)	WD40 repeat protein	0.0066	0.0288	0.0274
Echinococcus multilocularis	protein will die slowly	0.0066	0.0288	0.0343
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0279	0.214	0.3423
Trichomonas vaginalis	conserved hypothetical protein	0.0228	0.1701	0.2667
Onchocerca volvulus		0.0066	0.0288	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0279	0.214	0.3423
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxL_2	0.0099	0.057	0.618
Mycobacterium ulcerans	carbon monoxyde dehydrogenase medium chain CoxM	0.0071	0.0326	0.3502
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3)	0.005	0.015	0.1788
Schistosoma mansoni	protein kinase	0.0128	0.083	0.0818
Mycobacterium tuberculosis	Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like)	0.005	0.015	0.1788
Brugia malayi	Sex muscle abnormal protein 5	0.0123	0.078	0.0767
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.005	0.015	0.5
Brugia malayi	proprotein convertase 2	0.0742	0.6176	0.6171
Loa Loa (eye worm)	hypothetical protein	0.0463	0.3746	0.3738
Toxoplasma gondii	subtilisin SUB6	0.005	0.015	1
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0209	0.1535	0.2381
Trichomonas vaginalis	conserved hypothetical protein	0.0228	0.1701	0.2667
Loa Loa (eye worm)	hypothetical protein	0.005	0.015	0.0137
Trichomonas vaginalis	conserved hypothetical protein	0.0228	0.1701	0.2667
Toxoplasma gondii	subtilisin SUB10	0.005	0.015	1
Schistosoma mansoni	hypothetical protein	0.0066	0.0288	0.0274
Trichomonas vaginalis	conserved hypothetical protein	0.0228	0.1701	0.2667
Plasmodium vivax	subtilisin-like serine protease, putative	0.005	0.015	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0279	0.214	0.3423
Mycobacterium leprae	Possible secreted protease	0.005	0.015	0.5
Treponema pallidum	hypothetical protein	0.0034	0.0007	1
Mycobacterium ulcerans	proline rich membrane-anchored mycosin MycP5	0.005	0.015	0.1571
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.005	0.0045
Entamoeba histolytica	hypothetical protein	0.0039	0.005	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.005	0.0036
Schistosoma mansoni	site-1 peptidase (S08 family)	0.005	0.015	0.0137
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0717	0.5964	0.5959
Mycobacterium ulcerans	carbon monoxide dehydrogenase	0.0139	0.0919	1
Brugia malayi	celfurPC protein	0.0952	0.801	0.8007
Echinococcus granulosus	microtubule associated protein 2	0.0746	0.6216	0.6211
Trichomonas vaginalis	aldehyde oxidase, putative	0.0209	0.1535	0.2381
Echinococcus multilocularis	neuroendocrine convertase 2	0.0742	0.6176	0.7707
Echinococcus granulosus	peptidase s8 s53 subtilisin kexin sedolisin	0.005	0.015	0.0137
Entamoeba histolytica	hypothetical protein	0.0039	0.005	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0279	0.214	0.3423
Trichomonas vaginalis	conserved hypothetical protein	0.0228	0.1701	0.2667
Toxoplasma gondii	subtilisin SUB11	0.005	0.015	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0123	0.078	0.0767
Mycobacterium leprae	PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3)	0.005	0.015	0.5
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.005	0.015	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0279	0.214	0.3423
Schistosoma mansoni	hypothetical protein	0.0039	0.005	0.0036
Echinococcus granulosus	growth factor receptor bound protein 2	0.0123	0.078	0.0767
Plasmodium vivax	subtilisin-like protease 1	0.005	0.015	1
Echinococcus granulosus	Furin 1	0.0279	0.214	0.213
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxM_2	0.0071	0.0326	0.3502
Schistosoma mansoni	tripeptidyl-peptidase II (S08 family)	0.005	0.015	0.0137
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0279	0.214	0.213
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.005	0.015	0.0137
Trichomonas vaginalis	conserved hypothetical protein	0.0228	0.1701	0.2667
Brugia malayi	neuroendocrine convertase 1 precursor	0.0742	0.6176	0.6171
Mycobacterium ulcerans	membrane-anchored serine protease (mycosin), MycP4	0.005	0.015	0.1571
Echinococcus multilocularis	Furin 1	0.0279	0.214	0.266
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0228	0.1701	0.2667
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4)	0.005	0.015	0.1788
Schistosoma mansoni	hypothetical protein	0.0228	0.1701	0.1689
Echinococcus multilocularis	microtubule associated protein 2	0.0746	0.6216	0.7757
Loa Loa (eye worm)	subtilase	0.005	0.015	0.0137
Toxoplasma gondii	subtilisin SUB8	0.005	0.015	1
Plasmodium falciparum	subtilisin-like protease 3	0.005	0.015	1
Trichomonas vaginalis	conserved hypothetical protein	0.0228	0.1701	0.2667
Schistosoma mansoni	protein kinase	0.0128	0.083	0.0818
Schistosoma mansoni	microtubule-associated protein tau	0.0746	0.6216	0.6211
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0228	0.1701	0.2667
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase subunit type II alpha	0.0113	0.0694	0.0681
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0717	0.5964	1
Plasmodium falciparum	subtilisin-like protease 2	0.005	0.015	1
Toxoplasma gondii	subtilisin SUB2	0.005	0.015	1
Echinococcus multilocularis	membrane bound transcription factor site 1	0.005	0.015	0.0171
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.004	0.0059	0.0568
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (medium chain)	0.0071	0.0326	0.5229
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0099	0.057	0.618
Onchocerca volvulus		0.005	0.015	0.4981
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0717	0.5964	1
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0228	0.1701	0.2667
Trichomonas vaginalis	hypothetical protein	0.0228	0.1701	0.2667
Schistosoma mansoni	growth factor receptor-bound protein	0.0123	0.078	0.0767
Brugia malayi	hypothetical protein	0.0039	0.005	0.0036
Echinococcus multilocularis	Peptidase S8 S53, subtilisin kexin sedolisin	0.005	0.015	0.0171
Mycobacterium tuberculosis	Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5)	0.005	0.015	0.1788
Trichomonas vaginalis	conserved hypothetical protein	0.0228	0.1701	0.2667
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (large chain)	0.0099	0.057	1
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.004	0.0059	0.0568
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0717	0.5964	0.7442
Trichomonas vaginalis	conserved hypothetical protein	0.0228	0.1701	0.2667
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0128	0.083	0.1021
Mycobacterium ulcerans	membrane-anchored mycosin MycP3	0.005	0.015	0.1571
Trichomonas vaginalis	WD repeat domain, putative	0.0066	0.0288	0.0237
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0062	0.0251	0.2678
Brugia malayi	Hypothetical subtilase-type proteinase F21H12.6 in chromosome II	0.005	0.015	0.0137
Brugia malayi	Will die slowly protein	0.0066	0.0288	0.0274
Trichomonas vaginalis	conserved hypothetical protein	0.0228	0.1701	0.2667
Echinococcus granulosus	protein will die slowly	0.0066	0.0288	0.0274
Mycobacterium leprae	PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5)	0.005	0.015	0.5
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0128	0.083	0.0818
Entamoeba histolytica	hypothetical protein	0.0039	0.005	0.5
Loa Loa (eye worm)	proprotein convertase 2	0.0279	0.214	0.213
Toxoplasma gondii	subtilisin SUB9	0.005	0.015	1
Echinococcus multilocularis		0.0952	0.801	1
Trichomonas vaginalis	conserved hypothetical protein	0.0228	0.1701	0.2667
Trypanosoma cruzi	serine peptidase, clan SB, family S8-like protein	0.005	0.015	0.5
Trypanosoma brucei	subtilisin peptidase	0.005	0.015	0.5
Echinococcus granulosus	neuroendocrine convertase 2	0.0742	0.6176	0.6171
Toxoplasma gondii	subtilisin SUB1	0.005	0.015	1
Plasmodium falciparum	subtilisin-like protease 1	0.005	0.015	1
Toxoplasma gondii	subtilisin SUB5	0.005	0.015	1
Schistosoma mansoni	protein kinase	0.0128	0.083	0.0818
Leishmania major	subtilisin-like serine peptidase	0.005	0.015	0.5
Brugia malayi	Angiotensin-converting enzyme family protein	0.0604	0.4979	0.4972
Brugia malayi	Subtilase family protein	0.005	0.015	0.0137
Giardia lamblia	High cysteine membrane protein Group 2	0.0439	0.3534	1
Schistosoma mansoni	site-1 peptidase (S08 family)	0.005	0.015	0.0137
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0123	0.078	0.0958
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0123	0.078	0.0767
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0604	0.4979	0.4972
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0209	0.1535	0.2381
Toxoplasma gondii	subtilisin SUB4	0.005	0.015	1
Entamoeba histolytica	hypothetical protein	0.0039	0.005	0.5
Echinococcus granulosus	membrane bound transcription factor site 1	0.005	0.015	0.0137
Brugia malayi	Membrane-bound transcription factor site-1 protease precursor	0.005	0.015	0.0137
Toxoplasma gondii	subtilisin SUB7	0.005	0.015	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.005	0.0036
Trypanosoma cruzi	subtilisin peptidase	0.005	0.015	0.5
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.0113	0.0694	0.0681
Plasmodium vivax	subtilisin-like protease 2, putative	0.005	0.015	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.06 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: CHEMBL2321880

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 1726759