Detailed information for compound 184008

Basic information

Technical information
  • TDR Targets ID: 184008
  • Name: [2-[(2-amino-6-fluoropurin-9-yl)methoxy]-3-hy droxypropyl] 2-methylpropanoate
  • MW: 327.312 | Formula: C13H18FN5O4
  • H donors: 2 H acceptors: 5 LogP: 0.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(OCn1cnc2c1nc(N)nc2F)COC(=O)C(C)C
  • InChi: 1S/C13H18FN5O4/c1-7(2)12(21)22-4-8(3-20)23-6-19-5-16-9-10(14)17-13(15)18-11(9)19/h5,7-8,20H,3-4,6H2,1-2H3,(H2,15,17,18)
  • InChiKey: BHWSXXQMNXTLNM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[(2-amino-6-fluoro-purin-9-yl)methoxy]-3-hydroxy-propyl] 2-methylpropanoate
  • 2-methylpropanoic acid [2-[(2-amino-6-fluoro-9-purinyl)methoxy]-3-hydroxypropyl] ester
  • [2-[(2-azanyl-6-fluoro-purin-9-yl)methoxy]-3-hydroxy-propyl] 2-methylpropanoate
  • 2-methylpropionic acid [2-[(2-amino-6-fluoro-purin-9-yl)methoxy]-3-hydroxy-propyl] ester
  • AIDS-108084
  • AIDS108084
  • Isobutyric acid 2-(2-amino-6-fluoro-purin-9-ylmethoxy)-3-hydroxy-propyl ester

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
Entamoeba histolytica zinc finger protein, putative 0.0372 0.0926 0.0743
Echinococcus multilocularis nibrin 0.0102 0.0224 0.0162
Plasmodium vivax hypothetical protein, conserved 0.0334 0.0828 1
Onchocerca volvulus Tankyrase homolog 0.0439 0.1101 0.3113
Toxoplasma gondii SWIRM domain-containing protein 0.01 0.0218 0.0153
Echinococcus granulosus SWI:SNF complex subunit SMARCC2 0.01 0.0218 0.0157
Loa Loa (eye worm) tnks protein 0.044 0.1105 0.1646
Entamoeba histolytica hypothetical protein 0.0372 0.0926 0.0743
Loa Loa (eye worm) hypothetical protein 0.01 0.0218 0.0322
Leishmania major hypothetical protein, conserved 0.034 0.0843 1
Echinococcus granulosus poly ADP ribose polymerase 1 0.3756 0.9735 1
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.0926 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0067 0.0095
Loa Loa (eye worm) hypothetical protein 0.0102 0.0224 0.033
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0042 0.0067 0.0095
Loa Loa (eye worm) hypothetical protein 0.0102 0.0224 0.033
Trypanosoma cruzi DNA repair protein, putative 0.034 0.0843 0.0959
Echinococcus granulosus poly (ADP ribose) polymerase 0.0663 0.1685 0.1674
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0334 0.0828 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0334 0.0828 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0224 0.033
Echinococcus multilocularis poly (ADP ribose) polymerase 0.1035 0.2652 0.2674
Entamoeba histolytica hypothetical protein 0.0372 0.0926 0.0743
Entamoeba histolytica hypothetical protein 0.0102 0.0224 0.0005
Brugia malayi amine oxidase, flavin-containing family protein 0.0434 0.1088 0.1056
Echinococcus multilocularis 0.0334 0.0828 0.0787
Brugia malayi WGR domain containing protein 0.2583 0.6682 0.6842
Plasmodium falciparum protoporphyrinogen oxidase 0.0334 0.0828 1
Trichomonas vaginalis conserved hypothetical protein 0.0102 0.0224 0.0073
Chlamydia trachomatis protoporphyrinogen oxidase 0.0334 0.0828 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0334 0.0828 0.0787
Loa Loa (eye worm) hypothetical protein 0.0042 0.0067 0.0095
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0334 0.0828 0.0766
Entamoeba histolytica hypothetical protein 0.0372 0.0926 0.0743
Trypanosoma cruzi Poly(ADP-ribose) polymerase and DNA-Ligase Zn-finger region/Zinc-finger (CX5CX6HX5H) motif containing protein, putative 0.034 0.0843 0.0959
Echinococcus granulosus poly (ADP ribose) polymerase 0.0663 0.1685 0.1674
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.3756 0.9735 1
Schistosoma mansoni tankyrase 0.0448 0.1125 0.1156
Loa Loa (eye worm) hypothetical protein 0.2583 0.6682 0.9982
Echinococcus granulosus lysine specific histone demethylase 1A 0.1275 0.3277 0.3321
Entamoeba histolytica hypothetical protein 0.0372 0.0926 0.0743
Trypanosoma cruzi UDP-galactopyranose mutase 0.0334 0.0828 0.0936
Echinococcus multilocularis SWI:SNF complex subunit SMARCC2 0.01 0.0218 0.0157
Leishmania major DNA repair protein, putative 0.034 0.0843 1
Trichomonas vaginalis replication factor C large subunit, putative 0.0102 0.0224 0.0073
Schistosoma mansoni DNA ligase IV 0.0102 0.0224 0.023
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.0926 1
Loa Loa (eye worm) hypothetical protein 0.034 0.0843 0.1256
Trypanosoma brucei poly(adp-ribose) polymerase 0.2583 0.6682 1
Trichomonas vaginalis conserved hypothetical protein 0.0102 0.0224 0.0073
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1576 0.4061 1
Brugia malayi DKFZp564C0469 protein 0.0102 0.0224 0.0162
Brugia malayi topoisomerase 0.0102 0.0224 0.0162
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0102 0.0224 0.0073
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1576 0.4061 1
Giardia lamblia Replication factor C, subunit 1 0.0102 0.0224 1
Trichomonas vaginalis conserved hypothetical protein 0.0102 0.0224 0.0073
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.1832 0.4726 0.7058
Onchocerca volvulus DNA ligase 3 homolog 0.034 0.0843 0.2383
Echinococcus multilocularis protoporphyrinogen oxidase 0.0334 0.0828 0.0787
Toxoplasma gondii histone lysine-specific demethylase 0.0334 0.0828 0.0766
Trypanosoma brucei DNA repair protein, putative 0.034 0.0843 0.0959
Loa Loa (eye worm) hypothetical protein 0.0102 0.0224 0.033
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.0926 1
Schistosoma mansoni egf-like domain protein 0.0042 0.0067 0.0068
Schistosoma mansoni chromosome transmission fidelity factor 0.0102 0.0224 0.023
Echinococcus granulosus poly (ADP ribose) polymerase 0.0752 0.1915 0.1911
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0102 0.0224 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0102 0.0224 0.0073
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0334 0.0828 0.1575
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.3756 0.9735 1
Onchocerca volvulus Arrow homolog 0.0042 0.0067 0.0188
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0102 0.0224 0.5
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.2583 0.6682 0.6842
Plasmodium vivax hypothetical protein, conserved 0.0334 0.0828 1
Onchocerca volvulus 0.0102 0.0224 0.0632
Echinococcus granulosus WGR domain containing protein 0.1415 0.3641 0.3697
Trypanosoma brucei Poly(ADP-ribose) polymerase and DNA-Ligase Zn-finger region/Zinc-finger (CX5CX6HX5H) motif containing protein, putative 0.034 0.0843 0.0959
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0042 0.0067 0.0068
Echinococcus granulosus replication factor c subunit 1 0.0102 0.0224 0.0162
Brugia malayi hypothetical protein 0.0102 0.0224 0.0162
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1242 0.3191 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.2212 0.5715 0.587
Brugia malayi hypothetical protein 0.0334 0.0828 0.0787
Brugia malayi Pax transcription activation domain interacting protein 0.0102 0.0224 0.0162
Schistosoma mansoni poly [ADP-ribose] polymerase 0.2583 0.6682 0.6864
Brugia malayi Tnks protein 0.0447 0.1122 0.1092
Loa Loa (eye worm) hypothetical protein 0.0102 0.0224 0.033
Brugia malayi SWIRM domain containing protein 0.1375 0.3537 0.359
Echinococcus multilocularis tankyrase 0.0448 0.1125 0.1094
Toxoplasma gondii ATPase, AAA family protein 0.0102 0.0224 0.0158
Mycobacterium ulcerans oxidoreductase 0.0334 0.0828 0.1575
Loa Loa (eye worm) hypothetical protein 0.0042 0.0067 0.0095
Loa Loa (eye worm) hypothetical protein 0.0434 0.1088 0.1622
Loa Loa (eye worm) hypothetical protein 0.1275 0.3277 0.4894
Echinococcus multilocularis replication factor c subunit 1 0.0102 0.0224 0.0162
Trichomonas vaginalis conserved hypothetical protein 0.0102 0.0224 0.0073
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0102 0.0224 0.0162
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.2583 0.6682 1
Echinococcus granulosus tankyrase 0.0448 0.1125 0.1094
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0334 0.0828 0.085
Loa Loa (eye worm) hypothetical protein 0.1275 0.3277 0.4894
Entamoeba histolytica hypothetical protein 0.0663 0.1685 0.1541
Schistosoma mansoni Lysine-specific histone demethylase 1 0.1275 0.3277 0.3366
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.0926 1
Echinococcus granulosus poly (ADP ribose) polymerase 0.1415 0.3641 0.3697
Loa Loa (eye worm) hypothetical protein 0.0042 0.0067 0.0095
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0102 0.0224 0.0073
Echinococcus multilocularis lysine specific histone demethylase 1A 0.1275 0.3277 0.3321
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0042 0.0067 0.0095
Echinococcus granulosus nibrin 0.0102 0.0224 0.0162
Echinococcus granulosus poly adp ribose polymerase 2 0.2583 0.6682 0.6842
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0334 0.0828 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0224 0.033
Loa Loa (eye worm) hypothetical protein 0.0334 0.0828 0.1233
Loa Loa (eye worm) hypothetical protein 0.2588 0.6694 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.2583 0.6682 1
Treponema pallidum DNA ligase (lig) 0.0102 0.0224 0.5
Brugia malayi SWIRM domain containing protein 0.01 0.0218 0.0157
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.0926 1
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.0926 1
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.0926 1
Brugia malayi hypothetical protein 0.0102 0.0224 0.0162
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0334 0.0828 1
Brugia malayi WGR domain containing protein 0.3756 0.9735 1
Onchocerca volvulus 0.1375 0.3537 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0334 0.0828 0.0936
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.0926 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0134 0.0196
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0334 0.0828 1
Schistosoma mansoni amine oxidase 0.0334 0.0828 0.085
Schistosoma mansoni poly [ADP-ribose] polymerase 0.3756 0.9735 1
Schistosoma mansoni SWI/SNF complex-related 0.01 0.0218 0.0224
Loa Loa (eye worm) hypothetical protein 0.0334 0.0828 0.1233
Mycobacterium ulcerans dehydrogenase 0.0334 0.0828 0.1575
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0042 0.0067 0.0095
Loa Loa (eye worm) hypothetical protein 0.1375 0.3537 0.5282
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0102 0.0224 0.0073
Loa Loa (eye worm) hypothetical protein 0.0042 0.0067 0.0095
Schistosoma mansoni topbp1 0.0102 0.0224 0.023
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.0926 1
Mycobacterium ulcerans monoamine oxidase 0.0334 0.0828 0.1575
Schistosoma mansoni amine oxidase 0.0334 0.0828 0.085
Schistosoma mansoni topbp1 0.0102 0.0224 0.023
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0102 0.0224 0.0073

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 100 uM In vitro cytotoxicity of the compound(Concentration required to reduce OD value by 50%) in human embyonic lung fibroblast(HEL 299) cells determined by MTT assay. ChEMBL. 9925738
Dose (functional) = 45 % Total amount of Ganciclovir recovered in the urine over a 48 hr period after an oral dose of 0.1 mmol/kg of the compound to male SD rat ChEMBL. 9925738
EC50 (functional) > 100 uM In vitro antiviral (HCMV-AD169) activity of the compound(Concentration required to reduce 50% of the plaques) determined by plaque reduction assay. ChEMBL. 9925738
S (ADMET) = 57 mg ml-1 Compound was tested for solubility in water at 25 degree C ChEMBL. 9925738
T1/2 (ADMET) = 14 day Compound was tested for its half life period at pH 8.0 using Sodium phosphate buffer ChEMBL. 9925738
T1/2 (ADMET) = 32 day Compound was tested for its half life period at pH 7.4 using Sodium phosphate buffer ChEMBL. 9925738
T1/2 (ADMET) = 56 day Compound was tested for its half life period at pH 6.0 using Sodium phosphate buffer ChEMBL. 9925738
T1/2 (ADMET) = 65 min Compound was tested for its half life period at pH 1.2 using HCl/NaCl buffer ChEMBL. 9925738

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.