Detailed information for compound 1425980

Basic information

Technical information
  • TDR Targets ID: 1425980
  • Name: 3-(3-methylphenyl)-1-[[1-(4-morpholin-4-ylsul fonylphenyl)piperidin-4-yl]methyl]urea
  • MW: 472.6 | Formula: C24H32N4O4S
  • H donors: 2 H acceptors: 3 LogP: 2.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)C)NCC1CCN(CC1)c1ccc(cc1)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C24H32N4O4S/c1-19-3-2-4-21(17-19)26-24(29)25-18-20-9-11-27(12-10-20)22-5-7-23(8-6-22)33(30,31)28-13-15-32-16-14-28/h2-8,17,20H,9-16,18H2,1H3,(H2,25,26,29)
  • InChiKey: KNQLWZGSYWSESX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3-methylphenyl)-1-[[1-(4-morpholinosulfonylphenyl)-4-piperidyl]methyl]urea
  • 3-(3-methylphenyl)-1-[[1-(4-morpholinosulfonylphenyl)-4-piperidinyl]methyl]urea
  • 1-{1-[4-(Morpholine-4-sulfonyl)-phenyl]-piperidin-4-ylmethyl}-3-m-tolyl-urea
  • ASN 10397938

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Leishmania major methionyl-tRNA synthetase, putative 0.0054 0.0524 1
Schistosoma mansoni hypothetical protein 0.0146 0.2075 0.3805
Schistosoma mansoni hypothetical protein 0.0146 0.2075 0.3805
Loa Loa (eye worm) MH2 domain-containing protein 0.0617 1 1
Schistosoma mansoni tar DNA-binding protein 0.0198 0.2945 0.569
Brugia malayi Calcitonin receptor-like protein seb-1 0.0463 0.7403 0.7403
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0054 0.0524 0.0524
Loa Loa (eye worm) MH2 domain-containing protein 0.0042 0.0316 0.0316
Brugia malayi Latrophilin receptor protein 2 0.0146 0.2075 0.2075
Echinococcus granulosus GPCR family 2 0.0146 0.2075 0.6688
Giardia lamblia Methionyl-tRNA synthetase 0.0054 0.0524 0.5
Loa Loa (eye worm) hypothetical protein 0.0463 0.7403 0.7403
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0054 0.0524 0.5
Schistosoma mansoni tar DNA-binding protein 0.0198 0.2945 0.569
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0054 0.0524 0.5
Plasmodium falciparum methionine--tRNA ligase 0.0054 0.0524 1
Schistosoma mansoni tar DNA-binding protein 0.0198 0.2945 0.569
Loa Loa (eye worm) MH1 domain-containing protein 0.0042 0.0316 0.0316
Loa Loa (eye worm) latrophilin receptor protein 2 0.0146 0.2075 0.2075
Schistosoma mansoni tar DNA-binding protein 0.0198 0.2945 0.569
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0146 0.2075 0.2075
Onchocerca volvulus 0.0034 0.0174 0.5
Brugia malayi methionyl-tRNA synthetase 0.0054 0.0524 0.0524
Brugia malayi MH2 domain containing protein 0.0042 0.0316 0.0316
Brugia malayi latrophilin 2 splice variant baaae 0.0316 0.4936 0.4936
Schistosoma mansoni hypothetical protein 0.0146 0.2075 0.3805
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0054 0.0524 1
Loa Loa (eye worm) RNA binding protein 0.0198 0.2945 0.2945
Toxoplasma gondii methionyl-tRNA synthetase 0.0054 0.0524 1
Loa Loa (eye worm) hypothetical protein 0.0316 0.4936 0.4936
Echinococcus multilocularis methionine tRNA synthetase 0.0054 0.0524 0.0788
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0054 0.0524 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0146 0.2075 0.6688
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0463 0.7403 0.7403
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0146 0.2075 0.6688
Brugia malayi RNA binding protein 0.0198 0.2945 0.2945
Echinococcus multilocularis tar DNA binding protein 0.0198 0.2945 1
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0054 0.0524 0.5
Loa Loa (eye worm) Smad1 0.0042 0.0316 0.0316
Schistosoma mansoni hypothetical protein 0.0316 0.4936 1
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0054 0.0524 0.5
Brugia malayi MH2 domain containing protein 0.0042 0.0316 0.0316
Loa Loa (eye worm) TAR-binding protein 0.0198 0.2945 0.2945
Schistosoma mansoni hypothetical protein 0.0146 0.2075 0.3805
Brugia malayi MH1 domain containing protein 0.0042 0.0316 0.0316
Echinococcus granulosus tar DNA binding protein 0.0198 0.2945 1
Brugia malayi RNA recognition motif domain containing protein 0.0198 0.2945 0.2945
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0146 0.2075 0.6688
Plasmodium vivax methionine--tRNA ligase, putative 0.0054 0.0524 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0198 0.2945 0.2945
Brugia malayi hypothetical protein 0.0033 0.0166 0.0166
Brugia malayi MH1 domain containing protein 0.0042 0.0316 0.0316
Loa Loa (eye worm) transcription factor SMAD2 0.0617 1 1
Brugia malayi Smad1 0.0042 0.0316 0.0316
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0463 0.7403 0.7403
Loa Loa (eye worm) hypothetical protein 0.0051 0.0471 0.0471
Brugia malayi hypothetical protein 0.0051 0.0471 0.0471
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0054 0.0524 0.5
Schistosoma mansoni tar DNA-binding protein 0.0198 0.2945 0.569
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0034 0.0174 0.0174
Schistosoma mansoni methionine-tRNA synthetase 0.0054 0.0524 0.0448
Echinococcus multilocularis GPCR, family 2 0.0146 0.2075 0.6688
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0146 0.2075 0.6688
Loa Loa (eye worm) hypothetical protein 0.0146 0.2075 0.2075
Brugia malayi TAR-binding protein 0.0198 0.2945 0.2945
Echinococcus granulosus methionine tRNA synthetase 0.0054 0.0524 0.0788

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 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) 10.4179 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) = 22.3872 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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