Detailed information for compound 203751
Basic information
Technical information
- TDR Targets ID: 203751
- Name: [3-[(2-amino-6-oxo-3H-purin-9-yl)methyl]pheny l]methoxymethylphosphonic acid
- MW: 365.281 | Formula: C14H16N5O5P
-
H donors: 4
H acceptors: 7
LogP: -0.8
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: Nc1nc(O)c2c(n1)n(cn2)Cc1cccc(c1)COCP(=O)(O)O
- InChi: 1S/C14H16N5O5P/c15-14-17-12-11(13(20)18-14)16-7-19(12)5-9-2-1-3-10(4-9)6-24-8-25(21,22)23/h1-4,7H,5-6,8H2,(H2,21,22,23)(H3,15,17,18,20)
- InChiKey: NARPDSYSVOSIAJ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- [3-[(2-azanyl-6-oxo-3H-purin-9-yl)methyl]phenyl]methoxymethylphosphonic acid
- [3-[(2-amino-6-keto-3H-purin-9-yl)methyl]benzyl]oxymethylphosphonic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | purine nucleoside phosphorylase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma brucei | methylthioadenosine phosphorylase, putative | purine nucleoside phosphorylase | 289 aa | 255 aa | 23.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Treponema pallidum | amino acid ABC transporter, periplasmic binding protein | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | purine nucleoside phosphorylase | 0.0154 | 1 | 0.5 |
| Onchocerca volvulus | Purine nucleoside phosphorylase homolog | 0.0154 | 1 | 0.5 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Mycobacterium leprae | Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) | 0.0154 | 1 | 0.5 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Mycobacterium ulcerans | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0122 | 0.7268 | 0.688 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Echinococcus granulosus | inosine guanosine and xanthosine phosphorylase | 0.0122 | 0.7268 | 0.688 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0122 | 0.7268 | 0.688 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0122 | 0.7268 | 0.5 |
| Chlamydia trachomatis | glutamine binding protein | 0.0037 | 0 | 0.5 |
| Giardia lamblia | Purine nucleoside phosphorylase lateral transfer candidate | 0.0154 | 1 | 0.5 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Chlamydia trachomatis | arginine ABC transporter substrate-binding protein ArtJ | 0.0037 | 0 | 0.5 |
| Schistosoma mansoni | purine nucleoside phosphorylase | 0.0154 | 1 | 0.5 |
| Trichomonas vaginalis | purine nucleoside phosphorylase I, putative | 0.0154 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) | 0.0154 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
| Treponema pallidum | amino acid ABC transporter, periplasmic binding protein (hisJ) | 0.0037 | 0 | 0.5 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0154 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 5.8 nM | Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay | ChEMBL. | 8230137 |
| Ki (binding) | = 5.8 nM | Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay | ChEMBL. | 8230137 |
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.
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
- PubChem: 21595936
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.