Detailed information for compound 1846829

Basic information

Technical information
  • TDR Targets ID: 1846829
  • Name: [(2S,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyr imidin-1-yl)oxolan-2-yl]methyl-[(2R,3S,5R)-2- (hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidi n-1-yl)oxolan-3-yl]oxyphosphinic acid
  • MW: 532.413 | Formula: C20H26FN4O10P
  • H donors: 4 H acceptors: 7 LogP: -2.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1O[C@H](C[C@@H]1OP(=O)(C[C@H]1O[C@H](C[C@@H]1F)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C20H26FN4O10P/c1-9-5-24(19(29)22-17(9)27)15-3-11(21)14(34-15)8-36(31,32)35-12-4-16(33-13(12)7-26)25-6-10(2)18(28)23-20(25)30/h5-6,11-16,26H,3-4,7-8H2,1-2H3,(H,31,32)(H,22,27,29)(H,23,28,30)/t11-,12-,13+,14+,15+,16+/m0/s1
  • InChiKey: YBTLTBDBIRXMOP-KPRKPIBOSA-N  

Network

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Synonyms

  • [(2S,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-phosphinic acid
  • [(2S,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methyl-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-tetrahydrofuranyl]oxy]phosphinic acid
  • [(2S,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-fluoro-tetrahydrofuran-2-yl]methyl-[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl]oxy-phosphinic acid
  • [(2S,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-3-yl]oxy-phosphinic acid

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 Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0081 0.3686 0.3686
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0081 0.3686 0.3686
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0081 0.3686 0.3686
Echinococcus multilocularis nAChR subunit 0.0081 0.3686 0.3686
Echinococcus multilocularis glycine receptor subunit beta 0.0081 0.3686 0.3686
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0081 0.3686 0.3686
Onchocerca volvulus 0.0081 0.3686 1
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0081 0.3686 0.3686
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Brugia malayi Cation transporter family protein 0.0081 0.3686 0.3686
Schistosoma mansoni nAChR subunit 0.0081 0.3686 0.3686
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0081 0.3686 0.3686
Schistosoma mansoni nAChR subunit 0.0081 0.3686 0.3686
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0081 0.3686 0.3686
Onchocerca volvulus 0.0081 0.3686 1
Echinococcus multilocularis acetylcholinesterase 0.0146 1 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0081 0.3686 0.3686
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0081 0.3686 0.3686
Echinococcus multilocularis acetylcholinesterase 0.0146 1 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0081 0.3686 0.3686
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0081 0.3686 0.3686
Schistosoma mansoni nAChR subunit 0.0081 0.3686 0.3686
Onchocerca volvulus 0.0081 0.3686 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0081 0.3686 0.3686
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Onchocerca volvulus 0.0081 0.3686 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0081 0.3686 0.3686
Loa Loa (eye worm) acetylcholinesterase 1 0.0146 1 1
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0081 0.3686 0.3686
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0081 0.3686 0.3686
Loa Loa (eye worm) LGC-31 protein 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Brugia malayi excitatory GABA receptor EXP-1A 0.0081 0.3686 0.3686
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0081 0.3686 0.3686
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0081 0.3686 0.3686
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0081 0.3686 0.3686
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Entamoeba histolytica hypothetical protein 0.0044 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0081 0.3686 0.3686
Schistosoma mansoni nAChR subunit 0.0081 0.3686 0.3686
Echinococcus multilocularis glycine receptor subunit beta 0.0081 0.3686 0.3686
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Onchocerca volvulus 0.0081 0.3686 1
Echinococcus granulosus glycine receptor subunit beta 0.0081 0.3686 0.3686
Echinococcus granulosus acetylcholinesterase 0.0146 1 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0081 0.3686 0.3686
Brugia malayi Cation transporter family protein 0.0081 0.3686 0.3686
Schistosoma mansoni nAChR subunit 0.0081 0.3686 0.3686
Onchocerca volvulus 0.0081 0.3686 1
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0081 0.3686 0.3686
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0081 0.3686 0.3686
Loa Loa (eye worm) carboxylesterase 0.0146 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Echinococcus granulosus glycine receptor subunit alpha 1 0.0081 0.3686 0.3686
Schistosoma mansoni nAChR subunit 0.0081 0.3686 0.3686
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0081 0.3686 0.3686
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0081 0.3686 0.3686
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0081 0.3686 0.3686
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0081 0.3686 0.3686
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0081 0.3686 0.3686
Loa Loa (eye worm) ACC-1 protein 0.0081 0.3686 0.3686
Echinococcus granulosus acetylcholinesterase 0.0146 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Loa Loa (eye worm) ACC-1 protein 0.0081 0.3686 0.3686
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0081 0.3686 0.3686
Echinococcus granulosus glycine receptor subunit alpha 1 0.0081 0.3686 0.3686
Echinococcus granulosus nAChR subunit 0.0081 0.3686 0.3686
Echinococcus multilocularis carboxylesterase 5A 0.0146 1 1
Brugia malayi Cation transporter family protein 0.0081 0.3686 0.3686
Echinococcus granulosus glycine receptor subunit beta 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0081 0.3686 0.3686
Echinococcus granulosus carboxylesterase 5A 0.0146 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0081 0.3686 0.3686
Schistosoma mansoni nAChR subunit 0.0081 0.3686 0.3686
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0081 0.3686 0.3686
Echinococcus granulosus glycine receptor subunit alpha 1 0.0081 0.3686 0.3686
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0081 0.3686 0.3686
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0081 0.3686 0.3686
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0081 0.3686 0.3686
Brugia malayi Carboxylesterase family protein 0.0146 1 1
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Onchocerca volvulus Putative nachr subunit 0.0081 0.3686 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0081 0.3686 0.3686
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0146 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.3686 0.3686

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.04 ug ml-1 Inhibitory Effect of the compound against HIV-1 (IIIB) in CEM cells ChEMBL. 7473592
IC50 (functional) = 78.97 ug ml-1 Concentration of the compound requiredto reduce the number of viable uninfected cells by 50% ChEMBL. 7473592

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7473592

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

No literature references available for this target.

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