Detailed information for compound 513045
Basic information
Technical information
- TDR Targets ID: 513045
- Name: [[(1R,4S)-4-(2-amino-6-oxo-3H-purin-9-yl)cycl opent-2-en-1-yl]methoxy-hydroxyphosphoryl] ph osphono hydrogen phosphate
- MW: 487.193 | Formula: C11H16N5O11P3
-
H donors: 6
H acceptors: 9
LogP: -4.12
Rotable bonds: 8
Rule of 5 violations (Lipinski): 2 - SMILES: Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1C=C[C@H](C1)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
- InChi: 1S/C11H16N5O11P3/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m0/s1
- InChiKey: CQCAEOCIDCCJDQ-NKWVEPMBSA-N
Network
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Synonyms
- [[(1R,4S)-4-(2-amino-6-oxo-3H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
- [[(1R,4S)-4-(2-amino-6-oxo-3H-purin-9-yl)-1-cyclopent-2-enyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
- [[(1R,4S)-4-(2-azanyl-6-oxo-3H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
- [[(1R,4S)-4-(2-amino-6-keto-3H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0019 | 0.4151 | 0.3482 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0019 | 0.4151 | 0.4151 |
| Schistosoma mansoni | lamin | 0.0027 | 1 | 1 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0014 | 0.1026 | 0.1026 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0019 | 0.4151 | 0.5 |
| Echinococcus multilocularis | musashi | 0.0027 | 1 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0019 | 0.4151 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0019 | 0.4151 | 0.5 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0019 | 0.4151 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0019 | 0.4151 | 0.5 |
| Onchocerca volvulus | 0.0027 | 1 | 0.5 | |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0019 | 0.4151 | 0.4151 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0027 | 1 | 1 |
| Echinococcus granulosus | lamin dm0 | 0.0027 | 1 | 1 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0019 | 0.4151 | 0.5 |
| Echinococcus multilocularis | lamin | 0.0027 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0026 | 0.9646 | 0.9646 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0019 | 0.4151 | 0.5 |
| Echinococcus multilocularis | lamin dm0 | 0.0027 | 1 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0027 | 1 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0027 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0027 | 1 | 1 |
| Echinococcus granulosus | lamin | 0.0027 | 1 | 1 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0019 | 0.4151 | 0.5 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0019 | 0.4151 | 0.5 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0019 | 0.4151 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0019 | 0.4151 | 0.5 |
| Schistosoma mansoni | intermediate filament proteins | 0.0027 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0019 | 0.4151 | 0.5 |
| Onchocerca volvulus | 0.0027 | 1 | 0.5 | |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0019 | 0.4151 | 0.5 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0019 | 0.4151 | 0.5 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0019 | 0.4151 | 0.4151 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0027 | 1 | 1 |
| Toxoplasma gondii | exonuclease III APE | 0.0019 | 0.4151 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0027 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | 0 | Inhibition of HIV1 reverse transcriptase wild type HXB2(b) in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | 0 | Inhibition of HIV1 LAI reverse transcriptase 41L/67N/70R/215Y/219Q mutant in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | 0 | Inhibition of HIV1 reverse transcriptase wild type HXB2(b) by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | 0 | Inhibition of HIV1 LAI reverse transcriptase 41L/67N/70R/215Y/219Q mutant by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 0.68 uM | Inhibition of HIV1 LAI reverse transcriptase wild type LAI by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 0.9 uM | Inhibition of HIV1 LAI reverse transcriptase wild type in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 0.9 uM | Inhibition of HIV1 reverse transcriptase 41L/67N/70R/210W/215Y mutant by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 0.9 uM | Inhibition of HIV1 reverse transcriptase 41L/69S-SG/210W/215Y mutant by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 1.1 uM | Inhibition of HIV1 reverse transcriptase wild type HXB2(a) by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 1.2 uM | Inhibition of HIV1 pNL4-3 reverse transcriptase wild type pNL4-3 by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 1.5 uM | Inhibition of HIV1 reverse transcriptase wild type HXB2(a) in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 1.5 uM | Inhibition of HIV1 reverse transcriptase 41L/67N/70R/210W/215Y mutant in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 1.8 uM | Inhibition of HIV1 pNL4-3 reverse transcriptase wild type pNL4-3 in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 2.6 uM | Inhibition of HIV1 pNL4-3 reverse transcriptase 115F mutant by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 2.7 uM | Inhibition of HIV1 reverse transcriptase 41L/67N/70R/184V/210W/215Y mutant by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 3.4 uM | Inhibition of HIV1 reverse transcriptase 41L/69S-SG/184V/210W/215Y mutant by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 3.6 uM | Inhibition of HIV1 pNL4-3 reverse transcriptase 115F mutant in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 4.5 uM | Inhibition of HIV1 reverse transcriptase 41L/67N/70R/184V/210W/215Y mutant in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 5 uM | Inhibition of HIV1 LAI reverse transcriptase 65R mutant by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 5.1 uM | Inhibition of HIV1 reverse transcriptase 41L/69S-SG/210W/215Y mutant in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 5.5 uM | Inhibition of HIV1 LAI reverse transcriptase 65R mutant in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 5.5 uM | Inhibition of HIV1 reverse transcriptase 184V mutant by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 6.4 uM | Inhibition of HIV1 reverse transcriptase 41L/69S-SG/184V/210W/215Y mutant in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 6.6 uM | Inhibition of HIV1 reverse transcriptase 75I/77L/116Y/151M mutant by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 8.4 uM | Inhibition of HIV1 reverse transcriptase 184V mutant in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 11 uM | Inhibition of HIV1 reverse transcriptase 75I/77L/116Y/151M mutant in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 18 uM | Inhibition of HIV1 reverse transcriptase 75I/77L/116Y/151M/184V mutant in presence of 5 mM ATP by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
| IC50 (binding) | = 54 uM | Inhibition of HIV1 reverse transcriptase 75I/77L/116Y/151M/184V mutant by heteropolymeric DNA polymerase assay | ChEMBL. | 17403997 |
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.
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.