Detailed information for compound 1959701

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 597.474 | Formula: C25H29Cl2F3N2O5S
  • H donors: 2 H acceptors: 3 LogP: 6.27 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)NC1CCc2c(C1Cc1ccc(c(c1)Cl)Cl)cc(cc2)OCCNS(=O)(=O)CCC(F)(F)F
  • InChi: 1S/C25H29Cl2F3N2O5S/c1-2-36-24(33)32-23-8-5-17-4-6-18(37-11-10-31-38(34,35)12-9-25(28,29)30)15-19(17)20(23)13-16-3-7-21(26)22(27)14-16/h3-4,6-7,14-15,20,23,31H,2,5,8-13H2,1H3,(H,32,33)
  • InChiKey: WDVKQXPWTMAJFX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 6 (neurotransmitter transporter, glycine), member 9 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium-dependent proline transporter, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis serotonin transporter solute carrier family 6 (neurotransmitter transporter, glycine), member 9 633 aa 616 aa 38.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0043 0.0088 0.1114
Loa Loa (eye worm) hypothetical protein 0.0041 0.0079 0.1002
Echinococcus granulosus carbonic anhydrase II 0.0136 0.079 1
Brugia malayi bZIP transcription factor family protein 0.0043 0.0088 0.1114
Schistosoma mansoni jun-related protein 0.0035 0.0028 0.0069
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0036 0.004 1
Mycobacterium ulcerans carbonic anhydrase 0.0562 0.4007 0.3983
Chlamydia trachomatis sulfate transporter 0.0036 0.004 0.5
Echinococcus multilocularis jun protein 0.0043 0.0088 0.1114
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0136 0.079 1
Plasmodium vivax sulfate transporter, putative 0.0036 0.004 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0136 0.079 1
Trichomonas vaginalis conserved hypothetical protein 0.1356 1 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0136 0.079 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.0488 0.6176
Echinococcus multilocularis carbonic anhydrase II 0.0136 0.079 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0136 0.079 0.1971
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.0488 0.6176
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0288 0.1939 0.031
Loa Loa (eye worm) hypothetical protein 0.0096 0.0488 0.6176
Schistosoma mansoni carbonic anhydrase 0.0562 0.4007 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0136 0.079 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0136 0.079 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0096 0.0488 0.1217
Brugia malayi hypothetical protein 0.0033 0.0019 0.024
Entamoeba histolytica carbonic anhydrase, putative 0.0562 0.4007 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.0488 0.6176
Loa Loa (eye worm) hypothetical protein 0.0096 0.0488 0.6176
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0043 0.0088 0.1114
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0136 0.079 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.0488 0.6176
Onchocerca volvulus 0.0227 0.1481 1
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0036 0.004 1
Echinococcus granulosus jun protein 0.0043 0.0088 0.1114
Trichomonas vaginalis conserved hypothetical protein 0.1356 1 0.5
Onchocerca volvulus Putative sulfate transporter 0.0227 0.1481 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0096 0.0488 0.6176
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1082 0.7932 1
Leishmania major carbonic anhydrase family protein, putative 0.0562 0.4007 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0096 0.0488 0.1217
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0136 0.079 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0562 0.4007 1
Schistosoma mansoni hypothetical protein 0.0035 0.0028 0.0069
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0136 0.079 0.1971
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0096 0.0488 0.6176
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0536 0.3815 0.3344

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 1000000 nM BindingDB_Patents: Glycine Uptake Assay. [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism). ChEMBL. No reference
IC50 (binding) < 1000000 nM BindingDB_Patents: Glycine Uptake Assay. [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org24598. IC50 calculations were made by four-parametric logistic nonlinear regression analysis (GraphPad Prism). ChEMBL. No reference
Ki (binding) < 10000 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008. ChEMBL. No reference
Ki (binding) < 10000 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008. ChEMBL. No reference

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

No literature references available for this target.

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