Detailed information for compound 52865

Basic information

Technical information
  • TDR Targets ID: 52865
  • Name: methyl (2R)-2-(3,4-dichlorophenyl)-2-[(2S)-ox an-2-yl]acetate
  • MW: 303.181 | Formula: C14H16Cl2O3
  • H donors: 0 H acceptors: 1 LogP: 3.77 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@H](c1ccc(c(c1)Cl)Cl)[C@@H]1CCCCO1
  • InChi: 1S/C14H16Cl2O3/c1-18-14(17)13(12-4-2-3-7-19-12)9-5-6-10(15)11(16)8-9/h5-6,8,12-13H,2-4,7H2,1H3/t12-,13+/m0/s1
  • InChiKey: SHDFPJWENXXDLR-QWHCGFSZSA-N  

Network

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Synonyms

  • methyl (2R)-2-(3,4-dichlorophenyl)-2-[(2S)-tetrahydropyran-2-yl]acetate
  • (2R)-2-(3,4-dichlorophenyl)-2-[(2S)-2-tetrahydropyranyl]acetic acid methyl ester
  • methyl (2R)-2-(3,4-dichlorophenyl)-2-[(2S)-oxan-2-yl]ethanoate
  • (2R)-2-(3,4-dichlorophenyl)-2-[(2S)-tetrahydropyran-2-yl]acetic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 3 620 aa 579 aa 33.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus hypothetical protein 0.0752 0.2756 1
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0447 0.1518 0.5
Loa Loa (eye worm) hypothetical protein 0.0173 0.0408 0.0408
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0447 0.1518 0.5
Loa Loa (eye worm) hypothetical protein 0.1296 0.4967 0.4967
Schistosoma mansoni amine GPCR 0.024 0.068 1
Onchocerca volvulus 0.0173 0.0408 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0173 0.0408 0.5
Brugia malayi Serotonin receptor 0.1427 0.55 0.55
Echinococcus multilocularis serotonin transporter 0.0173 0.0408 0.166
Leishmania major C-8 sterol isomerase-like protein 0.2536 1 1
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 0.1944 0.7598 0.5
Loa Loa (eye worm) hypothetical protein 0.2536 1 1
Onchocerca volvulus 0.0135 0.0253 0.6205
Trypanosoma brucei C-8 sterol isomerase, putative 0.2536 1 1
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase 0.0447 0.1518 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.2536 1 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.0408 0.0408
Loa Loa (eye worm) solute carrier family 6 member 4 0.0173 0.0408 0.0408
Schistosoma mansoni sodium/chloride dependent transporter 0.0173 0.0408 0.6007
Loa Loa (eye worm) norepinephrine transporter 0.0173 0.0408 0.0408
Echinococcus granulosus serotonin transporter 0.0173 0.0408 0.1482
Mycobacterium leprae Probable2-amino-4-hydroxy-6-hydroxymethyldihydropterine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokin 0.1944 0.7598 0.5
Loa Loa (eye worm) hypothetical protein 0.0173 0.0408 0.0408
Mycobacterium tuberculosis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase) ( 0.1498 0.5784 0.5
Toxoplasma gondii dihydropteroate synthase 0.0447 0.1518 0.5
Loa Loa (eye worm) serotonin transporter b 0.0173 0.0408 0.0408
Echinococcus multilocularis conserved hypothetical protein 0.0679 0.246 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0173 0.0408 0.6007
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0173 0.0408 0.0408

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 193 nM Inhibition of [3H]-WIN- 35,428 Binding to theDopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen ChEMBL. 12672255
IC50 (binding) = 193 nM Inhibition of [3H]-WIN- 35,428 Binding to theDopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen ChEMBL. 12672255
IC50 (binding) = 286 nM Inhibition of [3H]-WIN- 35,428 Binding to theDopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen ChEMBL. 12672255
IC50 (binding) = 286 nM Inhibition of [3H]-WIN- 35,428 Binding to theDopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen ChEMBL. 12672255
IC50 (binding) = 7795 nM Inhibition of [3H]-Citalopram Binding to the Serotonin Transporter in Rhesus (Macaca mulatta) or Cynomolgus Monkey (Macaca fascicularis) Caudate-Putamen ChEMBL. 12672255
IC50 (binding) > 10000 nM Inhibition of [3H]-Citalopram Binding to the Serotonin Transporter in Rhesus (Macaca mulatta) or Cynomolgus Monkey (Macaca fascicularis) Caudate-Putamen ChEMBL. 12672255

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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