TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 256.303 | Formula: C14H16N4O+
H donors: 1 H acceptors: 2 LogP: 0.96 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C1N(CCN1c1ccccc1)CC1=C(C)NC=[N+]1
InChi: 1S/C14H16N4O/c1-11-13(16-10-15-11)9-17-7-8-18(14(17)19)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,15,16)/p+1
InChiKey: ALMFCDILQXFZII-UHFFFAOYSA-O

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

No curated genes were found associated with this compound

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
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0078	0.0781	0.0759
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0378	0.9688	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0159	0.3173	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0113	0.1807	0.1861
Mycobacterium tuberculosis	Hypothetical protein	0.0078	0.0781	0.0801
Echinococcus granulosus	uridine phosphorylase 1	0.0078	0.0781	0.0801
Mycobacterium tuberculosis	Hypothetical protein	0.0054	0.0049	0.0046
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.2155	0.2927
Brugia malayi	thymidylate synthase	0.0113	0.1807	0.1865
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.008	0.082	0.0841
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0078	0.0781	0.0759
Echinococcus granulosus	purine nucleoside phosphorylase	0.0378	0.9688	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.008	0.082	0.0841
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.082	0.0161
Loa Loa (eye worm)	thymidylate synthase	0.0113	0.1807	0.2454
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0378	0.9688	0.9662
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0078	0.0781	0.0759
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0113	0.1807	0.1861
Echinococcus multilocularis	purine nucleoside phosphorylase	0.03	0.7362	0.7598
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.0078	0.0781	0.0801
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0078	0.0781	0.0759
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0078	0.0781	0.0759
Echinococcus multilocularis	uridine phosphorylase 1	0.0078	0.0781	0.0801
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0113	0.1807	0.1151
Mycobacterium leprae	probable uridine phosphorylase	0.0078	0.0781	0.0801
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0078	0.0781	0.0801
Echinococcus granulosus	purine nucleoside phosphorylase	0.0378	0.9688	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0.082	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0378	0.9688	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.2155	0.2927
Loa Loa (eye worm)	uridine phosphorylase	0.0078	0.0781	0.1061
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.008	0.082	0.0043
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0078	0.0781	0.0759
Schistosoma mansoni	purine nucleoside phosphorylase	0.0378	0.9688	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.3173	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0078	0.0781	0.0801
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0078	0.0781	0.5
Brugia malayi	uridine phosphorylase family protein	0.0078	0.0781	0.0806
Loa Loa (eye worm)	hypothetical protein	0.03	0.7362	1
Entamoeba histolytica	hypothetical protein	0.0078	0.0781	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.03	0.7362	0.7598
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0378	0.9688	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0378	0.9688	1
Brugia malayi	MH2 domain containing protein	0.0124	0.2155	0.2225
Echinococcus granulosus	thymidylate synthase	0.0113	0.1807	0.1861
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.3173	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0378	0.9688	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0.082	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0159	0.3173	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.008	0.082	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.082	0.0161
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0078	0.0781	0.2342
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0078	0.0781	0.5
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0078	0.0781	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0378	0.9688	1
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0378	0.9688	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0378	0.9688	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0078	0.0781	0.5
Echinococcus multilocularis	thymidylate synthase	0.0113	0.1807	0.1861
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0078	0.0781	0.2342
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0078	0.0781	0.2342
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0078	0.0781	0.2342
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0378	0.9688	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0378	0.9688	1
Mycobacterium ulcerans	thymidylate synthase	0.0113	0.1807	0.1151
Brugia malayi	Probable ClpP-like protease	0.008	0.082	0.0846
Brugia malayi	hypothetical protein	0.0054	0.0049	0.0051
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0078	0.0781	0.2342
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.008	0.082	0.0161
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0378	0.9688	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.0378	0.9688	1
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0078	0.0781	0.1061
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0159	0.3173	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0378	0.9688	1
Brugia malayi	purine nucleoside phosphorylase I, inosine and guanosine-specific family protein	0.0378	0.9688	1
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.03	0.7362	0.7598
Schistosoma mansoni	peptidase Clp (S14 family)	0.008	0.082	0.0043
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0378	0.9688	1
Trichomonas vaginalis	conserved hypothetical protein	0.0078	0.0781	0.0759
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0078	0.0781	0.5
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.008	0.082	0.0043
Brugia malayi	MTAP	0.0078	0.0781	0.0806
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.008	0.082	0.0161
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.008	0.082	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0378	0.9688	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.008	0.082	0.0841
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.0378	0.9688	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0378	0.9688	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.082	0.1113
Trichomonas vaginalis	conserved hypothetical protein	0.0078	0.0781	0.0759
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0078	0.0781	0.0801
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0078	0.0781	0.5
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0159	0.3173	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0078	0.0781	0.0759
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0378	0.9688	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ID50 (functional)	= 3.9 ug kg-1	Inhibition of the Bezold Jarisch reflex evoked by 30 ug/Kg of 5-HT.	ChEMBL.	9341912
Inhibition (functional)	= 95 %	Antagonist activity (100 mg/Kg) for the Bezold Jarisch reflex evoked by 30(mg/Kg) of 5-HT in ethylurethane anesthetized rats (i.v.)	ChEMBL.	9341912
Kb (functional)	= 26.9 nM	Antagonistic potency against serotonin 5-hydroxytryptamine 3 receptor in GPI assay	ChEMBL.	9341912
Ki (binding)	= 3.4 nM	In vitro affinity for 5-hydroxytryptamine 3 (5-HT3) receptor by displacement of [3H]-BRL-43694 from rat entorhinal cortex	ChEMBL.	9341912

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: 287158

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 200470