Detailed information for compound 929015
Basic information
Technical information
- Name: Unnamed compound
- MW: 453.3 | Formula: C16H16N5O9P
-
H donors: 4
H acceptors: 10
LogP: -1.71
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2c1cccc(c1)[N+](=O)[O-])COP(=O)(O)O
- InChi: 1S/C16H16N5O9P/c22-13-10(5-29-31(26,27)28)30-16(14(13)23)20-7-19-12-11(17-6-18-15(12)20)8-2-1-3-9(4-8)21(24)25/h1-4,6-7,10,13-14,16,22-23H,5H2,(H2,26,27,28)/t10-,13-,14-,16-/m1/s1
- InChiKey: IMUPHDCUHIMRAE-DSPGLSBSSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 | Starlite/ChEMBL | References |
| Homo sapiens | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma cruzi | hypothetical protein, conserved | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 | 163 aa | 140 aa | 25.7 % |
| Leishmania mexicana | hypothetical protein, conserved | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 | 163 aa | 169 aa | 29.0 % |
| Leishmania infantum | hypothetical protein, conserved | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 | 163 aa | 170 aa | 27.6 % |
| Candida albicans | one of three chitinase genes similar to S. cerevisiae CTS1 (YLR286C) | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 | 163 aa | 146 aa | 22.6 % |
| Leishmania major | hypothetical protein, conserved | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 | 163 aa | 161 aa | 26.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | rotamase, putative | 0.0151 | 0.0203 | 0.0203 |
| Brugia malayi | Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 | 0.0151 | 0.0203 | 0.5 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0322 | 1 | 1 |
| Echinococcus granulosus | expressed protein | 0.0151 | 0.0203 | 0.5 |
| Schistosoma mansoni | rotamase | 0.0151 | 0.0203 | 0.5 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0322 | 1 | 1 |
| Entamoeba histolytica | peptidyl-prolyl cis-trans isomerase, putative | 0.0147 | 0 | 0.5 |
| Trypanosoma cruzi | hypothetical protein | 0.0322 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0151 | 0.0203 | 0.0203 |
| Toxoplasma gondii | peptidylprolyl isomerase | 0.0147 | 0 | 0.5 |
| Echinococcus multilocularis | expressed protein | 0.0151 | 0.0203 | 0.5 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0322 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0322 | 1 | 1 |
| Trypanosoma brucei | nucleoside 2-deoxyribosyltransferase | 0.0322 | 1 | 1 |
| Trypanosoma cruzi | hypothetical protein | 0.0322 | 1 | 1 |
| Loa Loa (eye worm) | Pin1-type peptidyl-prolyl cis-trans isomerase | 0.0151 | 0.0203 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 4.2 uM | Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically | ChEMBL. | 25108359 |
| Ki (binding) | = 5.3 uM | Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically | ChEMBL. | 25108359 |
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
- ChEMBL: CHEMBL3331369
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.