Detailed information for compound 1444737

Basic information

Technical information
  • TDR Targets ID: 1444737
  • Name: N-[(2-fluorophenyl)methyl]-1-morpholin-4-ylsu lfonylpiperidine-3-carboxamide
  • MW: 385.454 | Formula: C17H24FN3O4S
  • H donors: 1 H acceptors: 3 LogP: 0.41 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCN(C1)S(=O)(=O)N1CCOCC1)NCc1ccccc1F
  • InChi: 1S/C17H24FN3O4S/c18-16-6-2-1-4-14(16)12-19-17(22)15-5-3-7-21(13-15)26(23,24)20-8-10-25-11-9-20/h1-2,4,6,15H,3,5,7-13H2,(H,19,22)
  • InChiKey: AEBWNVSEVBMHIT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(2-fluorophenyl)methyl]-1-morpholinosulfonyl-piperidine-3-carboxamide
  • N-[(2-fluorophenyl)methyl]-1-morpholinosulfonyl-3-piperidinecarboxamide
  • N-(2-fluorobenzyl)-1-morpholinosulfonyl-nipecotamide
  • N-[(2-fluorophenyl)methyl]-1-morpholin-4-ylsulfonyl-piperidine-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
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
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0827 1 1
Schistosoma mansoni elongation of fatty acids protein 1 0.0167 0.1415 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.1415 0.1367
Brugia malayi Hypothetical 34.1 kDa protein C40H1.4 in chromosome III 0.0167 0.1415 0.0679
Onchocerca volvulus 0.0167 0.1415 0.5
Loa Loa (eye worm) fatty acid elongation protein 3 0.0827 1 1
Echinococcus multilocularis elongation of very long chain fatty acids 0.0167 0.1415 0.9735
Loa Loa (eye worm) fatty acid elongation protein 3 0.0167 0.1415 0.1367
Leishmania major fatty acid elongase, putative 0.0827 1 1
Echinococcus multilocularis elongation of very long chain fatty acids 0.0167 0.1415 0.9735
Loa Loa (eye worm) ELO-9 protein 0.0167 0.1415 0.1367
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.0167 0.1415 0.5
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.0827 1 1
Echinococcus granulosus elongation of very long chain fatty acids 0.0167 0.1415 0.9491
Onchocerca volvulus Elongation of very long chain fatty acids protein 5 homolog 0.0167 0.1415 0.5
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0789 0.5
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.0167 0.1415 0.5
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0167 0.1415 0.1367
Brugia malayi fatty acid elongation protein 3 0.0167 0.1415 0.0679
Trypanosoma cruzi fatty acid elongase, putative 0.0827 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.0789 0.0738
Echinococcus granulosus elongation of very long chain fatty acids 0.0167 0.1415 0.9491
Loa Loa (eye worm) fatty acid elongation protein 3 0.0167 0.1415 0.1367
Leishmania major fatty acid elongase, putative 0.0827 1 1
Trypanosoma brucei Fatty acid elongase 0.0827 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0789 0.1238
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.0827 1 1
Schistosoma mansoni fatty acid acyl transferase-related 0.0167 0.1415 1
Brugia malayi fatty acid elongation protein 3 0.0167 0.1415 0.0679
Schistosoma mansoni elongation of fatty acids protein 1 0.0167 0.1415 1
Brugia malayi GNS1/SUR4 family protein 0.0167 0.1415 0.0679
Leishmania major fatty acid elongase, putative 0.0827 1 1
Trypanosoma cruzi fatty acid elongase, putative 0.0827 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1453 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0789 0.5432
Onchocerca volvulus 0.0167 0.1415 0.5
Echinococcus multilocularis expressed conserved protein 0.0112 0.0696 0.4786
Schistosoma mansoni elongation of fatty acids protein 1 0.0167 0.1415 1
Schistosoma mansoni elongation of fatty acids protein 1 0.0167 0.1415 1
Trypanosoma cruzi fatty acid elongase, putative 0.0827 1 1
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.0827 1 1
Trypanosoma cruzi fatty acid elongase, putative 0.0827 1 1
Brugia malayi GNS1/SUR4 family protein 0.0827 1 1
Toxoplasma gondii GNS1/SUR4 family protein 0.0827 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1453 1
Loa Loa (eye worm) fatty acid elongation protein 3 0.0167 0.1415 0.1367
Plasmodium vivax GNS1/SUR4 domain containing protein 0.0827 1 1
Brugia malayi fatty acid elongation protein 3 0.0167 0.1415 0.0679
Brugia malayi fatty acid elongation protein 3 0.0167 0.1415 0.0679

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 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) 100 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

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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