Detailed information for compound 1439701

Basic information

Technical information
  • TDR Targets ID: 1439701
  • Name: 1-(2-fluorophenyl)sulfonyl-N-(4-morpholin-4-y lphenyl)piperidine-4-carboxamide
  • MW: 447.523 | Formula: C22H26FN3O4S
  • H donors: 1 H acceptors: 3 LogP: 2.25 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1ccccc1F)Nc1ccc(cc1)N1CCOCC1
  • InChi: 1S/C22H26FN3O4S/c23-20-3-1-2-4-21(20)31(28,29)26-11-9-17(10-12-26)22(27)24-18-5-7-19(8-6-18)25-13-15-30-16-14-25/h1-8,17H,9-16H2,(H,24,27)
  • InChiKey: RPANQRHPEOXVMS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-fluorophenyl)sulfonyl-N-(4-morpholinophenyl)piperidine-4-carboxamide
  • 1-(2-fluorophenyl)sulfonyl-N-(4-morpholinophenyl)-4-piperidinecarboxamide
  • 1-(2-fluorophenyl)sulfonyl-N-(4-morpholinophenyl)isonipecotamide
  • ZINC03334281
  • MLS000761087
  • SMR000365210
  • T5323971

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major fatty-acid desaturase, putative 0.0183 0.8816 0.5
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2218 0.2765
Trypanosoma brucei fatty acid desaturase, putative 0.0183 0.8816 0.5
Onchocerca volvulus 0.0183 0.8816 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2218 0.2765
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6742 0.8407
Plasmodium falciparum stearoyl-CoA desaturase 0.0168 0.802 0.5
Brugia malayi acyl-CoA desaturase 0.0168 0.802 1
Brugia malayi MH2 domain containing protein 0.0144 0.6742 0.8407
Trypanosoma cruzi fatty acid desaturase, putative 0.0183 0.8816 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0168 0.802 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6742 0.8407
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1191 0.1485
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2218 0.2765
Loa Loa (eye worm) hypothetical protein 0.006 0.2218 0.2765
Onchocerca volvulus 0.0183 0.8816 0.5
Leishmania major stearic acid desaturase, putative 0.0183 0.8816 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1191 0.1485
Schistosoma mansoni hypothetical protein 0.0041 0.1191 0.1191
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0168 0.802 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 um PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)] ChEMBL. No reference
Potency (functional) 0.6513 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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

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

No literature references available for this target.

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