Detailed information for compound 981963

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-WCBMZHEXSA-N  


Substructure search Similarity search

Network

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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
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
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 infantum methylthioadenosine phosphorylase, putative 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 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
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
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
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 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
Leishmania donovani 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
Trypanosoma brucei gambiense 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0172 0.1289 0.2536
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0134 0.0915 0.324
Toxoplasma gondii thioredoxin reductase 0.0053 0.0123 1
Brugia malayi Latrophilin receptor protein 2 0.005 0.0094 0.0184
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0094 0.0184
Loa Loa (eye worm) glutaminase 2 0.0305 0.2588 0.5003
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0172 0.1287 0.2394
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.005 0.005
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0094 0.0094
Brugia malayi MTAP 0.0172 0.1287 0.2534
Brugia malayi MH2 domain containing protein 0.0233 0.1885 0.3711
Schistosoma mansoni hypothetical protein 0.005 0.0094 0.0094
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0045 0.005 0.5
Plasmodium vivax glutathione reductase, putative 0.0053 0.0123 1
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
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
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0261 0.2154 0.2154
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0172 0.1287 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0248 0.031
Mycobacterium tuberculosis Probable reductase 0.012 0.0784 0.2748
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 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 oxidoreductase 0.0134 0.0915 0.324
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0319 0.2719 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1143 0.2105
Loa Loa (eye worm) glutathione reductase 0.0053 0.0123 0.006
Mycobacterium ulcerans glutaminase 0.0305 0.2588 0.9508
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0172 0.1287 1
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.005 0.005
Schistosoma mansoni hypothetical protein 0.0066 0.0248 0.0248
Echinococcus granulosus Aminotransferase class III 0.0045 0.005 0.005
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
Loa Loa (eye worm) TK/ABL protein kinase 0.0261 0.2154 0.4132
Onchocerca volvulus 0.0172 0.1289 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0094 0.0094
Entamoeba histolytica hypothetical protein 0.004 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0107 0.0657 0.1294
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0045 0.005 0.5
Loa Loa (eye worm) hypothetical protein 0.0107 0.0657 0.1131
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0045 0.005 0.005
Mycobacterium tuberculosis Putative ferredoxin reductase 0.012 0.0784 0.2748
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0319 0.2719 1
Mycobacterium tuberculosis Probable aminotransferase 0.0319 0.2719 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.0123 0.0123
Schistosoma mansoni hypothetical protein 0.005 0.0094 0.0094
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0045 0.005 0.0099
Echinococcus granulosus methylthioadenosine phosphorylase 0.0172 0.1287 0.1287
Loa Loa (eye worm) hypothetical protein 0.0482 0.4315 0.8467
Loa Loa (eye worm) glutaminase 0.0305 0.2588 0.5003
Loa Loa (eye worm) TK/ALK protein kinase 0.056 0.5079 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.012 0.0784 0.2748
Schistosoma mansoni methylthioadenosine phosphorylase 0.0172 0.1287 0.1287
Mycobacterium ulcerans hypothetical protein 0.0319 0.2719 1
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
Brugia malayi glutathione reductase 0.0053 0.0123 0.0243
Loa Loa (eye worm) hypothetical protein 0.0172 0.1289 0.2397
Echinococcus multilocularis tyrosine protein kinase Abl 0.0113 0.0713 0.0713
Brugia malayi glutaminase DH11.1 0.0305 0.2588 0.5093
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 Corticotropin releasing factor receptor 2 precursor, putative 0.0157 0.1143 0.225
Schistosoma mansoni tyrosine kinase 0.0257 0.2119 0.2119
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
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.0123 0.006
Mycobacterium tuberculosis Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase) 0.014 0.0976 0.347
Echinococcus granulosus ornithine aminotransferase 0.0045 0.005 0.005
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0157 0.1143 0.2105
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0172 0.1287 0.1287
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
Schistosoma mansoni glutaminase 0.0305 0.2588 0.2588
Entamoeba histolytica hypothetical protein 0.004 0 0.5
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0319 0.2719 1
Echinococcus granulosus MAM 0.0066 0.0248 0.0248
Brugia malayi Protein kinase domain containing protein 0.0561 0.5081 1
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
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.012 0.0784 0.2748
Entamoeba histolytica hypothetical protein 0.004 0 0.5
Brugia malayi hypothetical protein 0.0066 0.0248 0.0489
Schistosoma mansoni hypothetical protein 0.1064 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0248 0.031
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0094 0.0094
Schistosoma mansoni hypothetical protein 0.005 0.0094 0.0094
Brugia malayi Tyrosine-protein kinase abl-1 0.0113 0.0713 0.1403
Plasmodium falciparum thioredoxin reductase 0.0053 0.0123 1
Plasmodium falciparum glutathione reductase 0.0053 0.0123 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0151 0.1082 0.213
Loa Loa (eye worm) hypothetical protein 0.0106 0.0644 0.1104
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0172 0.1287 1
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0172 0.1287 0.4635
Schistosoma mansoni hypothetical protein 0.0107 0.0657 0.0657
Leishmania major methylthioadenosine phosphorylase, putative 0.0172 0.1287 1
Echinococcus multilocularis Aminotransferase class III 0.0045 0.005 0.005
Schistosoma mansoni hypothetical protein 0.0066 0.0248 0.0248
Echinococcus granulosus tyrosine protein kinase ABL1 0.0261 0.2154 0.2154

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 34 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

Bibliographic References

1 literature reference was collected for this gene.

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