Detailed information for compound 1245168

Basic information

Technical information
  • TDR Targets ID: 1245168
  • Name: 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(phenylme thyl)triazolo[4,5-e]pyrimidin-7-one
  • MW: 379.8 | Formula: C19H14ClN5O2
  • H donors: 0 H acceptors: 4 LogP: 2.96 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)Cn1cnc2c(c1=O)nnn2Cc1ccccc1
  • InChi: 1S/C19H14ClN5O2/c20-15-8-6-14(7-9-15)16(26)11-24-12-21-18-17(19(24)27)22-23-25(18)10-13-4-2-1-3-5-13/h1-9,12H,10-11H2
  • InChiKey: ZUAMMHYNGMEMGE-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-[2-(4-chlorophenyl)-2-oxo-ethyl]-3-(phenylmethyl)triazolo[4,5-e]pyrimidin-7-one
  • 6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(phenylmethyl)-7-triazolo[4,5-e]pyrimidinone
  • 3-(benzyl)-6-[2-(4-chlorophenyl)-2-keto-ethyl]triazolo[4,5-e]pyrimidin-7-one
  • 6-[2-(4-chlorophenyl)-2-oxo-ethyl]-3-(phenylmethyl)-[1,2,3]triazolo[4,5-e]pyrimidin-7-one
  • MLS000102467
  • SMR000018072

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 12 (sodium/potassium/chloride transporter), member 2 No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens solute carrier family 12 (potassium/chloride transporter), member 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128886 All targets in OG5_128886
Loa Loa (eye worm) amino acid permease Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Schistosoma japonicum Solute carrier family 12 member 5, putative Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128886 All targets in OG5_128886
Onchocerca volvulus Get druggable targets OG5_128886 All targets in OG5_128886
Brugia malayi Amino acid permease family protein Get druggable targets OG5_127841 All targets in OG5_127841
Brugia malayi Hypothetical 112.3 kDa protein K02A2.3 in chromosome II Get druggable targets OG5_127841 All targets in OG5_127841
Schistosoma mansoni solute carrier family 12 electroneutral k-cl cotransporter Get druggable targets OG5_127841 All targets in OG5_127841
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128886 All targets in OG5_128886
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Echinococcus granulosus solute carrier family 12 Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Echinococcus multilocularis solute carrier family 12 Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) solute carrier family 12 member 1 Get druggable targets OG5_128886 All targets in OG5_128886
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Brugia malayi solute carrier family 12 member 1 Get druggable targets OG5_128886 All targets in OG5_128886
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128886 All targets in OG5_128886
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Schistosoma japonicum Solute carrier family 12 member 6, putative Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841

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
Loa Loa (eye worm) hypothetical protein 0.0068 0.6644 1
Brugia malayi Hypothetical 112.3 kDa protein K02A2.3 in chromosome II 0.0068 0.6644 0.6644
Loa Loa (eye worm) solute carrier family 12 member 1 0.0067 0.6511 0.9801
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.1495 0.1495
Loa Loa (eye worm) hypothetical protein 0.0034 0.1495 0.225
Loa Loa (eye worm) hypothetical protein 0.0035 0.166 0.2499
Echinococcus multilocularis solute carrier family 12 0.0068 0.6644 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.8505 0.8505
Loa Loa (eye worm) hypothetical protein 0.0058 0.5149 0.775
Loa Loa (eye worm) hypothetical protein 0.0068 0.6644 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.166 0.2499
Loa Loa (eye worm) hypothetical protein 0.0058 0.5149 0.775
Trichomonas vaginalis conserved hypothetical protein 0.0091 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0091 1 1
Brugia malayi Amino acid permease family protein 0.0034 0.1495 0.1495
Loa Loa (eye worm) hypothetical protein 0.0035 0.166 0.2499
Loa Loa (eye worm) hypothetical protein 0.0045 0.3155 0.4749
Loa Loa (eye worm) hypothetical protein 0.0058 0.5149 0.775
Onchocerca volvulus 0.0057 0.5017 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0091 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.1495 0.1495
Loa Loa (eye worm) hypothetical protein 0.0068 0.6644 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.3155 0.4749
Trichomonas vaginalis cation chloride cotransporter, putative 0.0034 0.1495 0.1495
Brugia malayi Amino acid permease family protein 0.0068 0.6644 0.6644
Echinococcus granulosus solute carrier family 12 0.0068 0.6644 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.3155 0.4749
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.1495 0.1495
Trichomonas vaginalis cation chloride cotransporter, putative 0.0034 0.1495 0.1495
Schistosoma mansoni solute carrier family 12 electroneutral k-cl cotransporter 0.0068 0.6644 1
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.1495 0.1495
Loa Loa (eye worm) amino acid permease 0.0045 0.3155 0.4749
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.1495 0.1495
Loa Loa (eye worm) hypothetical protein 0.0035 0.166 0.2499
Loa Loa (eye worm) hypothetical protein 0.0045 0.3155 0.4749

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 40 % Antagonist activity at NKKC1 expressed in human HEK293 cells assessed as [86Rb] uptake at 50 uM after 30 mins by scintillation counting ChEMBL. 22727639
IC50 (functional) = 1.2 uM Antagonist activity at KCC2 expressed in human HEK293 cells assessed as decrease in Tl-stimulated fluorescence increase after 8 mins by fluorescence analysis ChEMBL. 22727639
IC50 (functional) = 1.2 um PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ] ChEMBL. No reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) 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

1 literature reference was collected for this gene.

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