Detailed information for compound 1468240

Basic information

Technical information
  • TDR Targets ID: 1468240
  • Name: N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]p henyl]-4-(2-methylphenoxy)butanamide
  • MW: 454.542 | Formula: C23H26N4O4S
  • H donors: 2 H acceptors: 5 LogP: 3.36 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C)CCCOc1ccccc1C
  • InChi: 1S/C23H26N4O4S/c1-16-7-4-5-8-21(16)31-14-6-9-23(28)26-19-10-12-20(13-11-19)32(29,30)27-22-15-17(2)24-18(3)25-22/h4-5,7-8,10-13,15H,6,9,14H2,1-3H3,(H,26,28)(H,24,25,27)
  • InChiKey: MSVMYZRMDXSKAW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-[(2,6-dimethyl-4-pyrimidinyl)sulfamoyl]phenyl]-4-(2-methylphenoxy)butanamide
  • N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-4-(2-methylphenoxy)butyramide
  • BAS 03079340
  • STOCK3S-48682
  • ZINC01772542
  • N-[4-(2,6-Dimethyl-pyrimidin-4-ylsulfamoyl)-phenyl]-4-o-tolyloxy-butyramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
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
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1454 0.4374
Loa Loa (eye worm) dihydrofolate reductase 0.0381 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0146 0.3323 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.1454 0.4374
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.1454 0.5
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.05 0.05
Schistosoma mansoni fatty-acid amide hydrolase 0.0236 0.5905 0.5905
Echinococcus granulosus fatty acid amide hydrolase 1 0.0236 0.5905 0.5905
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.1454 0.1454
Echinococcus granulosus fatty acid amide hydrolase 1 0.0236 0.5905 0.5905
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0381 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0146 0.3323 0.5
Echinococcus granulosus transcription factor Dp 1 0.0046 0.05 0.05
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1454 0.4374
Schistosoma mansoni dihydrofolate reductase 0.0381 1 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1454 0.4374
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0146 0.3323 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.1454 0.1454
Loa Loa (eye worm) hypothetical protein 0.0236 0.5905 0.5905
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.1454 0.1454
Echinococcus granulosus dihydrofolate reductase 0.0381 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0381 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0381 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0381 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0146 0.3323 1
Brugia malayi Dihydrofolate reductase 0.0381 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0146 0.3323 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.1454 0.1454
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0029 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0236 0.5905 0.5905
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0029 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0236 0.5905 0.5905
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0381 1 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.1454 0.1454
Brugia malayi amidase 0.0236 0.5905 0.5905
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0146 0.3323 1
Schistosoma mansoni amidase 0.0236 0.5905 0.5905

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5012 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (binding) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 22.3872 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 25.1189 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
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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