TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 301.387 | Formula: C16H23N5O
H donors: 3 H acceptors: 3 LogP: 1.52 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H]1CN(C[C@@H]1C1CCCC1)Cc1c[nH]c2c1ncnc2N
InChi: 1S/C16H23N5O/c17-16-15-14(19-9-20-16)11(5-18-15)6-21-7-12(13(22)8-21)10-3-1-2-4-10/h5,9-10,12-13,18,22H,1-4,6-8H2,(H2,17,19,20)/t12-,13+/m1/s1
InChiKey: JLVRXMKNZWZPTP-OLZOCXBDSA-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
Homo sapiens	methylthioadenosine phosphorylase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	ADH2 expression	Get druggable targets OG5_128424	All targets in OG5_128424
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Leishmania infantum	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Echinococcus granulosus	methylthioadenosine phosphorylase	Get druggable targets OG5_128424	All targets in OG5_128424
Leishmania braziliensis	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Schistosoma mansoni	methylthioadenosine phosphorylase	Get druggable targets OG5_128424	All targets in OG5_128424
Leishmania major	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Leishmania mexicana	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	Get druggable targets OG5_128424	All targets in OG5_128424
Trypanosoma brucei gambiense	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Schistosoma mansoni	methylthioadenosine phosphorylase	Get druggable targets OG5_128424	All targets in OG5_128424
Echinococcus multilocularis	methylthioadenosine phosphorylase	Get druggable targets OG5_128424	All targets in OG5_128424
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Leishmania donovani	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	Get druggable targets OG5_128424	All targets in OG5_128424
Schistosoma japonicum	ko:K00772 5'-methylthioadenosine phosphorylase [EC2.4.2.28], putative	Get druggable targets OG5_128424	All targets in OG5_128424
Trypanosoma congolense	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Mycobacterium tuberculosis	Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase)	Get druggable targets OG5_128424	All targets in OG5_128424
Brugia malayi	MTAP	Get druggable targets OG5_128424	All targets in OG5_128424
Candida albicans	ADH2 expression	Get druggable targets OG5_128424	All targets in OG5_128424
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	purine nucleoside phosphorylase I, inosine and guanosine-specific family protein	methylthioadenosine phosphorylase	283 aa	259 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.061	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0032	0.0502	0.6659
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0032	0.0502	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0032	0.0502	0.6659
Mycobacterium ulcerans	hypothetical protein	0.0037	0.061	0.0361
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0453	0.0691
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0032	0.0502	0.6659
Mycobacterium tuberculosis	Conserved protein	0.0037	0.061	0.0248
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0032	0.0502	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.061	0.061
Echinococcus granulosus	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0032	0.0502	0.6659
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0453	0.0519
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0032	0.0502	1
Schistosoma mansoni	importin beta-1	0.003	0.0453	0.0691
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0236	0.4858	1
Leishmania major	hypothetical protein, conserved	0.0037	0.061	0.1009
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.061	0.0248
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.061	0.1009
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0032	0.0502	0.6659
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.061	0.061
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.061	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0037	0.061	0.061
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.061	0.061
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.2436	0.2436
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.061	0.0361
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.061	0.0248
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.061	0.093
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.061	0.0248
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0334	0.0147
Brugia malayi	RNA, U transporter 1	0.0084	0.1617	0.1617
Brugia malayi	MH2 domain containing protein	0.0122	0.2436	0.2436
Onchocerca volvulus		0.0037	0.061	1
Brugia malayi	beta-lactamase	0.0037	0.061	0.061
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0477	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0453	0.0453
Loa Loa (eye worm)	hypothetical protein	0.0037	0.061	0.061
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0502	0.6659
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.2436	0.2436
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0032	0.0502	0.0672
Mycobacterium tuberculosis	Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase)	0.014	0.2815	0.531
Brugia malayi	Importin beta-1 subunit	0.003	0.0453	0.0453
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.061	0.093
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0172	0.3495	1
Brugia malayi	purine nucleoside phosphorylase I, inosine and guanosine-specific family protein	0.0032	0.0502	0.0502
Onchocerca volvulus		0.0037	0.061	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.061	0.093
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0032	0.0502	0.6659
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0032	0.0502	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0032	0.0502	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0316	0.6561	0.6561
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0172	0.3495	1
Echinococcus multilocularis	snurportin 1	0.0316	0.6561	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.061	0.0248
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0172	0.3495	0.5327
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0453	0.0519
Giardia lamblia	UPL-1	0.0032	0.0502	1
Treponema pallidum	pfs protein (pfs)	0.0032	0.0502	0.5
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0172	0.3495	0.5327
Mycobacterium tuberculosis	Conserved protein	0.0037	0.061	0.0248
Treponema pallidum	uridine phosphorylase (udp)	0.0032	0.0502	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.061	0.0361
Echinococcus granulosus	snurportin 1	0.0316	0.6561	1
Onchocerca volvulus		0.0037	0.061	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Loa Loa (eye worm)	hypothetical protein	0.0037	0.061	0.061
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0032	0.0502	0.0672
Loa Loa (eye worm)	hypothetical protein	0.0037	0.061	0.061
Schistosoma mansoni	hypothetical protein	0.0316	0.6561	1
Mycobacterium ulcerans	beta-lactamase	0.0037	0.061	0.0361
Brugia malayi	beta-lactamase family protein	0.0037	0.061	0.061
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Trichomonas vaginalis	esterase, putative	0.0037	0.061	1
Entamoeba histolytica	hypothetical protein	0.0024	0.0334	0.2194
Echinococcus granulosus	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0022	0.0287	0.0287
Mycobacterium leprae	Probable lipase LipE	0.0037	0.061	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0032	0.0502	0.6659
Loa Loa (eye worm)	beta-lactamase	0.0037	0.061	0.061
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0032	0.0502	0.6659
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0172	0.3495	0.5327
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0032	0.0502	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.061	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.061	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0172	0.3495	0.5327
Leishmania major	nucleoside phosphorylase-like protein	0.0032	0.0502	0.0672
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Schistosoma mansoni	uridine phosphorylase	0.0032	0.0502	0.0765
Echinococcus multilocularis	uridine phosphorylase 1	0.0032	0.0502	0.0765
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.061	0.093
Toxoplasma gondii	phosphorylase family protein	0.0032	0.0502	0.6659
Leishmania major	methylthioadenosine phosphorylase, putative	0.0172	0.3495	1
Entamoeba histolytica	hypothetical protein	0.0032	0.0502	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0032	0.0502	1
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0172	0.3495	0.3495
Echinococcus granulosus	importin subunit beta 1	0.003	0.0453	0.0691
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0032	0.0502	1
Echinococcus granulosus	uridine phosphorylase 1	0.0032	0.0502	0.0765
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Brugia malayi	beta-lactamase family protein	0.0037	0.061	0.061
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0502	0.6659
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.061	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0022	0.0287	0.0287
Schistosoma mansoni	ran	0.0022	0.0287	0.0437
Mycobacterium tuberculosis	Conserved protein	0.0037	0.061	0.0248
Schistosoma mansoni	uridine phosphorylase	0.0032	0.0502	0.0765
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0334	0.0147
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0032	0.0502	0.6659
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0334	0.1461
Loa Loa (eye worm)	uridine phosphorylase	0.0032	0.0502	0.0502
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.061	0.0248
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0032	0.0502	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0032	0.0502	0.6659
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0022	0.0287	0.0437
Brugia malayi	uridine phosphorylase family protein	0.0032	0.0502	0.0502
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0334	0.1461
Toxoplasma gondii	ABC1 family protein	0.0037	0.061	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0172	0.3495	1
Brugia malayi	MTAP	0.0172	0.3495	0.3495
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0032	0.0502	0.5
Mycobacterium ulcerans	lipase LipD	0.0037	0.061	0.0361
Toxoplasma gondii	phosphorylase family protein	0.0032	0.0502	0.6659
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.061	0.1009
Trypanosoma brucei	uridine phosphorylase	0.0032	0.0502	0.0672
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.061	1
Schistosoma mansoni	ran	0.0022	0.0287	0.0437
Echinococcus granulosus	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Plasmodium falciparum	importin beta, putative	0.003	0.0453	0.7733
Plasmodium falciparum	purine nucleoside phosphorylase	0.0032	0.0502	1
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.061	1
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0022	0.0287	0.0437
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0032	0.0502	0.0765
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.061	1
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0172	0.3495	1
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0453	0.515
Loa Loa (eye worm)	hypothetical protein	0.0037	0.061	0.061
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.061	0.0248
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0032	0.0502	0.0672
Echinococcus granulosus	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0334	0.1461
Chlamydia trachomatis	AMP nucleosidase	0.0032	0.0502	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.061	0.1009
Schistosoma mansoni	purine nucleoside phosphorylase	0.0032	0.0502	0.0765
Plasmodium vivax	importin-beta 2, putative	0.003	0.0453	0.515

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.6 nM	Inhibition of His-tagged human MTAP	ChEMBL.	20718423

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: CHEMBL1243279

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 1024694