Detailed information for compound 1444755

Basic information

Technical information
  • TDR Targets ID: 1444755
  • Name: 4-(4-methoxyphenyl)-5-methylsulfonyl-2-pyridi n-2-ylpyrimidine
  • MW: 341.384 | Formula: C17H15N3O3S
  • H donors: 0 H acceptors: 5 LogP: 1.7 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nc(ncc1S(=O)(=O)C)c1ccccn1
  • InChi: 1S/C17H15N3O3S/c1-23-13-8-6-12(7-9-13)16-15(24(2,21)22)11-19-17(20-16)14-5-3-4-10-18-14/h3-11H,1-2H3
  • InChiKey: RXKJPJFBAZMNJJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(4-methoxyphenyl)-5-methylsulfonyl-2-(2-pyridyl)pyrimidine
  • 5-mesyl-4-(4-methoxyphenyl)-2-(2-pyridyl)pyrimidine
  • 4-(4-methoxyphenyl)-5-methylsulfonyl-2-pyridin-2-yl-pyrimidine
  • MLS000721865
  • SMR000337010
  • ZINC01402969
  • 9H-510S
  • 4-(4-methoxyphenyl)-5-(methylsulfonyl)-2-(2-pyridinyl)pyrimidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
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
Trichomonas vaginalis set domain proteins, putative 0.0286 0.5162 1
Leishmania major fatty acid elongase, putative 0.0104 0.1281 0.1281
Leishmania major fatty acid elongase, putative 0.0104 0.1281 0.1281
Leishmania major fatty acid elongase, putative 0.0104 0.1281 0.1281
Loa Loa (eye worm) fatty acid elongation protein 3 0.0104 0.1281 0.1281
Trypanosoma cruzi fatty acid elongase, putative 0.0104 0.1281 0.1281
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0513 1 1
Loa Loa (eye worm) ELO-9 protein 0.0104 0.1281 0.1281
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.0104 0.1281 0.2482
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Loa Loa (eye worm) fatty acid elongation protein 3 0.0513 1 1
Brugia malayi GNS1/SUR4 family protein 0.0513 1 1
Brugia malayi fatty acid elongation protein 3 0.0104 0.1281 0.1281
Echinococcus granulosus elongation of very long chain fatty acids 0.0104 0.1281 1
Trypanosoma cruzi fatty acid elongase, putative 0.0513 1 1
Onchocerca volvulus Elongation of very long chain fatty acids protein 5 homolog 0.0104 0.1281 0.2482
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0104 0.1281 0.1281
Leishmania major long chain polyunsaturated fatty acid elongation enzyme-like protein 0.0104 0.1281 0.1281
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Brugia malayi fatty acid elongation protein 3 0.0104 0.1281 0.1281
Toxoplasma gondii fatty acid elongase 0.0104 0.1281 0.1281
Trypanosoma cruzi fatty acid elongase, putative 0.0513 1 1
Plasmodium vivax elongation of very long chain fatty acids protein 3, putative 0.0104 0.1281 0.1281
Trypanosoma cruzi fatty acid elongase, putative 0.0104 0.1281 0.1281
Brugia malayi GNS1/SUR4 family protein 0.0104 0.1281 0.1281
Onchocerca volvulus 0.0104 0.1281 0.2482
Onchocerca volvulus 0.0286 0.5162 1
Trypanosoma cruzi fatty acid elongase, putative 0.0104 0.1281 0.1281
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.0104 0.1281 0.2482
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.0513 1 1
Schistosoma mansoni elongation of fatty acids protein 1 0.0104 0.1281 1
Schistosoma mansoni elongation of fatty acids protein 1 0.0104 0.1281 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.4423 0.4423
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.4423 0.4423
Loa Loa (eye worm) fatty acid elongation protein 3 0.0104 0.1281 0.1281
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Echinococcus multilocularis elongation of very long chain fatty acids 0.0104 0.1281 1
Trypanosoma cruzi fatty acid elongase, putative 0.0513 1 1
Trypanosoma cruzi fatty acid elongase, putative 0.0104 0.1281 0.1281
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.0513 1 1
Trypanosoma cruzi fatty acid elongase, putative 0.0104 0.1281 0.1281
Schistosoma mansoni elongation of fatty acids protein 1 0.0104 0.1281 1
Schistosoma mansoni elongation of fatty acids protein 1 0.0104 0.1281 1
Leishmania major fatty acid elongase, putative 0.0513 1 1
Toxoplasma gondii GNS1/SUR4 family protein 0.0513 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4986 1
Trypanosoma brucei Long chain fatty acyl elongase 0.0104 0.1281 0.1281
Leishmania major fatty acid elongase, putative 0.0104 0.1281 0.1281
Leishmania major fatty acid elongase, putative 0.0513 1 1
Trypanosoma brucei Fatty acid elongase 0.0104 0.1281 0.1281
Trypanosoma cruzi fatty acid elongase, putative 0.0513 1 1
Echinococcus granulosus elongation of very long chain fatty acids 0.0104 0.1281 1
Leishmania major fatty acid elongase, putative 0.0104 0.1281 0.1281
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Leishmania major fatty acid elongase, putative 0.0104 0.1281 0.1281
Trypanosoma brucei Fatty acid elongase 0.0513 1 1
Plasmodium vivax long chain polyunsaturated fatty acid elongation enzyme, putative 0.0104 0.1281 0.1281
Leishmania major fatty acid elongase, putative 0.0104 0.1281 0.1281
Schistosoma mansoni fatty acid acyl transferase-related 0.0104 0.1281 1
Brugia malayi fatty acid elongation protein 3 0.0104 0.1281 0.1281
Trypanosoma brucei Fatty acid elongase 0.0104 0.1281 0.1281
Loa Loa (eye worm) fatty acid elongation protein 3 0.0104 0.1281 0.1281
Onchocerca volvulus 0.0104 0.1281 0.2482
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.0513 1 1
Leishmania major fatty acid elongase, putative 0.0513 1 1
Leishmania major fatty acid elongase, putative 0.0104 0.1281 0.1281
Brugia malayi Hypothetical 34.1 kDa protein C40H1.4 in chromosome III 0.0104 0.1281 0.1281
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Echinococcus multilocularis elongation of very long chain fatty acids 0.0104 0.1281 1
Leishmania major fatty acid elongase, putative 0.0104 0.1281 0.1281
Loa Loa (eye worm) hypothetical protein 0.0104 0.1281 0.1281
Trypanosoma brucei elongation of very long chain fatty acids protein, putative 0.0104 0.1281 0.1281
Plasmodium vivax GNS1/SUR4 domain containing protein 0.0513 1 1
Trypanosoma cruzi fatty acid elongase, putative 0.0104 0.1281 0.1281
Brugia malayi fatty acid elongation protein 3 0.0104 0.1281 0.1281
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Leishmania major fatty acid elongase, putative 0.0104 0.1281 0.1281

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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