Detailed information for compound 265186

Basic information

Technical information
  • TDR Targets ID: 265186
  • Name: [2-[[2-chloro-6-(methylamino)purin-9-yl]methy l]-3-propanoyloxypropyl] propanoate
  • MW: 383.83 | Formula: C16H22ClN5O4
  • H donors: 1 H acceptors: 5 LogP: 2.24 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)OCC(Cn1cnc2c1nc(Cl)nc2NC)COC(=O)CC
  • InChi: 1S/C16H22ClN5O4/c1-4-11(23)25-7-10(8-26-12(24)5-2)6-22-9-19-13-14(18-3)20-16(17)21-15(13)22/h9-10H,4-8H2,1-3H3,(H,18,20,21)
  • InChiKey: YZOHESTXIWRDRU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-propanoyloxy-propyl] propanoate
  • propanoic acid [2-[[2-chloro-6-(methylamino)-9-purinyl]methyl]-3-(1-oxopropoxy)propyl] ester
  • propionic acid [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-propionyloxy-propyl] ester
  • [2-[(2-chloro-6-methylaminopurin-9-yl)methyl]-3-propanoyloxypropyl] propanoate
  • [2-[(2-chloro-6-methylamino-purin-9-yl)methyl]-3-propanoyloxy-propyl] propanoate
  • propanoic acid [2-[(2-chloro-6-methylamino-9-purinyl)methyl]-3-(1-oxopropoxy)propyl] ester
  • propionic acid [2-[(2-chloro-6-methylamino-purin-9-yl)methyl]-3-propionyloxy-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
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.047 0.0014 0.0014
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0461 0 0.5
Loa Loa (eye worm) carboxylesterase 0.047 0.0014 0.0039
Echinococcus granulosus acetylcholinesterase 0.2783 0.3658 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.047 0.0014 0.0039
Loa Loa (eye worm) hypothetical protein 0.047 0.0014 0.0039
Schistosoma mansoni acetylcholinesterase 0.047 0.0014 0.0039
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0461 0 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.047 0.0014 0.0039
Echinococcus granulosus neuroligin 0.047 0.0014 0.0039
Loa Loa (eye worm) hypothetical protein 0.047 0.0014 0.0039
Leishmania major pteridine reductase 1 0.0461 0 0.5
Trichomonas vaginalis hypothetical protein 0.6808 1 1
Echinococcus granulosus BC026374 protein S09 family 0.047 0.0014 0.0039
Plasmodium falciparum enoyl-acyl carrier reductase 0.6808 1 1
Brugia malayi Carboxylesterase family protein 0.047 0.0014 0.0039
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0461 0 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0461 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.2783 0.3658 1
Schistosoma mansoni BC026374 protein (S09 family) 0.047 0.0014 0.0039
Mycobacterium ulcerans carboxylesterase, LipT 0.047 0.0014 0.0014
Echinococcus granulosus acetylcholinesterase 0.2783 0.3658 1
Echinococcus multilocularis acetylcholinesterase 0.2783 0.3658 1
Onchocerca volvulus 0.047 0.0014 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.047 0.0014 0.0039
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.047 0.0014 0.0039
Loa Loa (eye worm) hypothetical protein 0.2783 0.3658 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0461 0 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.6808 1 1
Loa Loa (eye worm) carboxylesterase 0.047 0.0014 0.0039
Schistosoma mansoni neuroligin 3 (S09 family) 0.047 0.0014 0.0039
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0461 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.2783 0.3658 1
Loa Loa (eye worm) acetylcholinesterase 1 0.2783 0.3658 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.6808 1 1
Onchocerca volvulus 0.047 0.0014 1
Loa Loa (eye worm) hypothetical protein 0.047 0.0014 0.0039
Brugia malayi Carboxylesterase family protein 0.047 0.0014 0.0039
Schistosoma mansoni gliotactin 0.047 0.0014 0.0039
Loa Loa (eye worm) carboxylesterase 0.2783 0.3658 1
Loa Loa (eye worm) hypothetical protein 0.047 0.0014 0.0039
Brugia malayi Carboxylesterase family protein 0.047 0.0014 0.0039
Loa Loa (eye worm) hypothetical protein 0.2783 0.3658 1
Loa Loa (eye worm) hypothetical protein 0.047 0.0014 0.0039
Plasmodium vivax enoyl-acyl carrier protein reductase 0.6808 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.047 0.0014 0.0014
Trypanosoma brucei oxidoreductase-like protein 0.0461 0 0.5
Leishmania major oxidoreductase-like protein 0.0461 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0461 0 0.5
Onchocerca volvulus 0.047 0.0014 1
Brugia malayi Carboxylesterase family protein 0.2783 0.3658 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.047 0.0014 0.0039
Loa Loa (eye worm) hypothetical protein 0.047 0.0014 0.0039
Echinococcus multilocularis acetylcholinesterase 0.2783 0.3658 1
Echinococcus granulosus para nitrobenzyl esterase 0.047 0.0014 0.0039
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.047 0.0014 0.0039
Brugia malayi Carboxylesterase family protein 0.047 0.0014 0.0039
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2783 0.3658 1
Echinococcus multilocularis neuroligin 0.047 0.0014 0.0039
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.6808 1 1
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0461 0 0.5
Onchocerca volvulus 0.047 0.0014 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.047 0.0014 0.0014
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.6808 1 1
Trypanosoma brucei pteridine reductase 1 0.0461 0 0.5
Loa Loa (eye worm) hypothetical protein 0.047 0.0014 0.0039
Brugia malayi Carboxylesterase family protein 0.2783 0.3658 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.6808 1 1
Onchocerca volvulus 0.047 0.0014 1
Brugia malayi hypothetical protein 0.047 0.0014 0.0039
Echinococcus multilocularis BC026374 protein (S09 family) 0.047 0.0014 0.0039

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 23 uM Inhibition of ADP-induced activation of rat platelets using aggregometry ChEMBL. 12477353

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.

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