TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 261.323 | Formula: C13H19N5O
H donors: 3 H acceptors: 3 LogP: 0.21 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c1ncnc2N
InChi: 1S/C13H19N5O/c1-2-8-4-18(6-10(8)19)5-9-3-15-12-11(9)16-7-17-13(12)14/h3,7-8,10,15,19H,2,4-6H2,1H3,(H2,14,16,17)/t8-,10-/m0/s1
InChiKey: POMUQBXQWHZPLX-WPRPVWTQSA-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
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	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
Leishmania mexicana	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
Echinococcus multilocularis	methylthioadenosine phosphorylase	Get druggable targets OG5_128424	All targets in OG5_128424
Schistosoma mansoni	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 braziliensis	methylthioadenosine phosphorylase, putative	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
Schistosoma japonicum	ko:K00772 5'-methylthioadenosine phosphorylase [EC2.4.2.28], 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
Trypanosoma brucei gambiense	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
Trypanosoma congolense	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
Candida albicans	ADH2 expression	Get druggable targets OG5_128424	All targets in OG5_128424
Brugia malayi	MTAP	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
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
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0261	0.2154	0.2154
Echinococcus multilocularis	Aminotransferase class III	0.0045	0.005	0.005
Schistosoma mansoni	hypothetical protein	0.0066	0.0248	0.0248
Leishmania major	methylthioadenosine phosphorylase, putative	0.0172	0.1287	1
Schistosoma mansoni	hypothetical protein	0.0107	0.0657	0.0657
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0172	0.1287	0.4635
Plasmodium falciparum	glutathione reductase	0.0053	0.0123	1
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0172	0.1287	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0644	0.1104
Brugia malayi	Tyrosine-protein kinase abl-1	0.0151	0.1082	0.213
Plasmodium falciparum	thioredoxin reductase	0.0053	0.0123	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.005	0.0094	0.0094
Brugia malayi	Tyrosine-protein kinase abl-1	0.0113	0.0713	0.1403
Schistosoma mansoni	hypothetical protein	0.005	0.0094	0.0094
Schistosoma mansoni	hypothetical protein	0.1064	1	1
Brugia malayi	hypothetical protein	0.0066	0.0248	0.0489
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0248	0.031
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.012	0.0784	0.2748
Entamoeba histolytica	hypothetical protein	0.004	0	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0233	0.1885	0.3594
Echinococcus multilocularis	geminin	0.1064	1	1
Echinococcus granulosus	GPCR family 2	0.005	0.0094	0.0094
Echinococcus granulosus	MAM	0.0066	0.0248	0.0248
Brugia malayi	Protein kinase domain containing protein	0.0561	0.5081	1
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0319	0.2719	1
Entamoeba histolytica	hypothetical protein	0.004	0	0.5
Schistosoma mansoni	glutaminase	0.0305	0.2588	0.2588
Echinococcus multilocularis	MAM	0.0066	0.0248	0.0248
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0134	0.0915	0.324
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.005	0.0094	0.0094
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0172	0.1287	0.1287
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0157	0.1143	0.2105
Echinococcus granulosus	ornithine aminotransferase	0.0045	0.005	0.005
Mycobacterium tuberculosis	Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase)	0.014	0.0976	0.347
Loa Loa (eye worm)	thioredoxin reductase	0.0053	0.0123	0.006
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0248	0.031
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0157	0.1143	0.225
Schistosoma mansoni	tyrosine kinase	0.0257	0.2119	0.2119
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0157	0.1143	0.225
Brugia malayi	glutaminase DH11.1	0.0305	0.2588	0.5093
Brugia malayi	glutathione reductase	0.0053	0.0123	0.0243
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0113	0.0713	0.0713
Loa Loa (eye worm)	hypothetical protein	0.0172	0.1289	0.2397
Entamoeba histolytica	hypothetical protein	0.004	0	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0233	0.1885	0.3594
Brugia malayi	Thioredoxin reductase	0.0053	0.0123	0.0243
Schistosoma mansoni	hypothetical protein	0.005	0.0094	0.0094
Echinococcus multilocularis	GPCR, family 2	0.005	0.0094	0.0094
Mycobacterium ulcerans	hypothetical protein	0.0319	0.2719	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0172	0.1287	0.1287
Loa Loa (eye worm)	TK/ALK protein kinase	0.056	0.5079	1
Loa Loa (eye worm)	glutaminase	0.0305	0.2588	0.5003
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.012	0.0784	0.2748
Loa Loa (eye worm)	hypothetical protein	0.0482	0.4315	0.8467
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0045	0.005	0.0099
Schistosoma mansoni	hypothetical protein	0.005	0.0094	0.0094
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0172	0.1287	0.1287
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0053	0.0123	0.0123
Mycobacterium tuberculosis	Probable aminotransferase	0.0319	0.2719	1
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0045	0.005	0.005
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0319	0.2719	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.012	0.0784	0.2748
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0657	0.1131
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0045	0.005	0.5
Entamoeba histolytica	hypothetical protein	0.004	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0107	0.0657	0.1294
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.005	0.0094	0.0094
Onchocerca volvulus		0.0172	0.1289	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0261	0.2154	0.4132
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0319	0.2719	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0172	0.1287	0.1287
Mycobacterium tuberculosis	Probable dehydrogenase	0.012	0.0784	0.2748
Echinococcus granulosus	Aminotransferase class III	0.0045	0.005	0.005
Echinococcus multilocularis	ornithine aminotransferase	0.0045	0.005	0.005
Schistosoma mansoni	hypothetical protein	0.0066	0.0248	0.0248
Mycobacterium ulcerans	glutaminase	0.0305	0.2588	0.9508
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0172	0.1287	1
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0319	0.2719	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0134	0.0915	0.324
Loa Loa (eye worm)	glutathione reductase	0.0053	0.0123	0.006
Loa Loa (eye worm)	hypothetical protein	0.0157	0.1143	0.2105
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0248	0.031
Mycobacterium tuberculosis	Probable reductase	0.012	0.0784	0.2748
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0134	0.0915	0.324
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.012	0.0784	0.2748
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0261	0.2154	0.2154
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0172	0.1287	1
Schistosoma mansoni	hypothetical protein	0.1064	1	1
Plasmodium vivax	thioredoxin reductase, putative	0.0053	0.0123	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0053	0.0123	0.0123
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.012	0.0784	0.2748
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0053	0.0123	0.0274
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0045	0.005	0.5
Schistosoma mansoni	hypothetical protein	0.005	0.0094	0.0094
Plasmodium vivax	glutathione reductase, putative	0.0053	0.0123	1
Brugia malayi	MH2 domain containing protein	0.0233	0.1885	0.3711
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.005	0.0094	0.0094
Brugia malayi	MTAP	0.0172	0.1287	0.2534
Echinococcus multilocularis	ornithine aminotransferase	0.0045	0.005	0.005
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0172	0.1287	0.2394
Loa Loa (eye worm)	glutaminase 2	0.0305	0.2588	0.5003
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.005	0.0094	0.0184
Toxoplasma gondii	thioredoxin reductase	0.0053	0.0123	1
Brugia malayi	Latrophilin receptor protein 2	0.005	0.0094	0.0184
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0134	0.0915	0.324
Brugia malayi	hypothetical protein	0.0172	0.1289	0.2536

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.7 nM	Inhibition of His-tagged human MTAP	ChEMBL.	20718423
Ki (binding)	= 3.2 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: CHEMBL1241349

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 981353