Detailed information for compound 522242

Basic information

Technical information
  • TDR Targets ID: 522242
  • Name: N-[6-[(2,4-dichlorophenyl)methoxy]-2-propylsu lfanylpyrimidin-4-yl]acetamide
  • MW: 386.296 | Formula: C16H17Cl2N3O2S
  • H donors: 1 H acceptors: 3 LogP: 4.51 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCSc1nc(OCc2ccc(cc2Cl)Cl)cc(n1)NC(=O)C
  • InChi: 1S/C16H17Cl2N3O2S/c1-3-6-24-16-20-14(19-10(2)22)8-15(21-16)23-9-11-4-5-12(17)7-13(11)18/h4-5,7-8H,3,6,9H2,1-2H3,(H,19,20,21,22)
  • InChiKey: ALKHYYXDOUGTKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[6-[(2,4-dichlorophenyl)methoxy]-2-propylsulfanyl-pyrimidin-4-yl]acetamide
  • N-[6-[(2,4-dichlorophenyl)methoxy]-2-(propylthio)-4-pyrimidinyl]acetamide
  • N-[6-[(2,4-dichlorophenyl)methoxy]-2-propylsulfanyl-pyrimidin-4-yl]ethanamide
  • N-[6-(2,4-dichlorobenzyl)oxy-2-(propylthio)pyrimidin-4-yl]acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A3 receptor Starlite/ChEMBL References

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 Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0455 1 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0148 0.1522 0.5
Loa Loa (eye worm) hypothetical protein 0.0455 1 1
Schistosoma mansoni AMP deaminase 0.0148 0.1522 0.1522
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0105 0.032 0.032
Loa Loa (eye worm) hypothetical protein 0.0307 0.5904 0.5904
Toxoplasma gondii AMP deaminase 0.0148 0.1522 0.1241
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0148 0.1522 0.5
Schistosoma mansoni glucose transport protein 0.0105 0.032 0.032
Trichomonas vaginalis adenosine deaminase, putative 0.0455 1 1
Plasmodium vivax adenosine deaminase, putative 0.0455 1 1
Echinococcus multilocularis adenosine deaminase 0.0455 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0105 0.032 0.032
Schistosoma mansoni glucose transport protein 0.0105 0.032 0.032
Trypanosoma cruzi AMP deaminase, putative 0.0148 0.1522 0.5
Schistosoma mansoni adenosine deaminase 0.0455 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0105 0.032 0.032
Onchocerca volvulus 0.0148 0.1522 0.1522
Loa Loa (eye worm) hypothetical protein 0.0307 0.5904 0.5904
Loa Loa (eye worm) AMP deaminase 0.0148 0.1522 0.1522
Brugia malayi adenosine monophosphate deaminase 0.0148 0.1522 0.1522
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0148 0.1522 0.5
Mycobacterium ulcerans adenosine deaminase 0.0455 1 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0455 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0148 0.1522 0.5
Leishmania major adenine aminohydrolase 0.0455 1 1
Trypanosoma brucei AMP deaminase, putative 0.0148 0.1522 0.5
Plasmodium vivax adenosine/AMP deaminase, putative 0.0148 0.1522 0.1241
Onchocerca volvulus AMP deaminase 2 homolog 0.0148 0.1522 0.1522
Trypanosoma brucei AMP deaminase, putative 0.0148 0.1522 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0105 0.032 0.032
Loa Loa (eye worm) sugar transporter 0.0105 0.032 0.032
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0105 0.032 0.032
Onchocerca volvulus Adenosine deaminase homolog 0.0455 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0148 0.1522 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0105 0.032 0.032
Treponema pallidum adenosine deaminase 0.0455 1 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0148 0.1522 0.5
Echinococcus granulosus adenosine deaminase 0.0455 1 1
Echinococcus multilocularis AMP deaminase 2 0.0148 0.1522 0.1522
Plasmodium falciparum AMP deaminase, putative 0.0148 0.1522 0.1241
Loa Loa (eye worm) hypothetical protein 0.0148 0.1522 0.1522
Schistosoma mansoni adenosine deaminase-related 0.0455 1 1
Loa Loa (eye worm) hypothetical protein 0.0307 0.5904 0.5904
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0455 1 1
Echinococcus granulosus AMP deaminase 2 0.0148 0.1522 0.1522
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0148 0.1522 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0105 0.032 0.032
Loa Loa (eye worm) hypothetical protein 0.0307 0.5904 0.5904
Schistosoma mansoni hypothetical protein 0.0105 0.032 0.032
Trypanosoma cruzi AMP deaminase 2, putative 0.0148 0.1522 0.5
Schistosoma mansoni glucose transport protein 0.0105 0.032 0.032
Entamoeba histolytica adenosine deaminase, putative 0.0455 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0455 1 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0105 0.032 0.032
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0455 1 0.5
Trypanosoma brucei AMP deaminase, putative 0.0148 0.1522 0.5
Plasmodium falciparum adenosine deaminase 0.0455 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.0455 1 1
Brugia malayi Sugar transporter family protein 0.0105 0.032 0.032

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 29 % Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells at 10 uM ChEMBL. 18269230
Inhibition (binding) = 29 % Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells at 10 uM ChEMBL. 18269230
Inhibition (binding) = 46 % Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cells at 10 uM ChEMBL. 18269230
Inhibition (binding) = 46 % Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cells at 10 uM ChEMBL. 18269230
Ki (binding) = 30 nM Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 18269230
Ki (binding) = 30 nM Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 18269230

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.