Detailed information for compound 1336642

Basic information

Technical information
  • TDR Targets ID: 1336642
  • Name: N-[(3-methoxyphenyl)methyl]-4-piperidin-1-yls ulfonyl-1H-pyrrole-2-carboxamide
  • MW: 377.458 | Formula: C18H23N3O4S
  • H donors: 2 H acceptors: 3 LogP: 1.78 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNC(=O)c1[nH]cc(c1)S(=O)(=O)N1CCCCC1
  • InChi: 1S/C18H23N3O4S/c1-25-15-7-5-6-14(10-15)12-20-18(22)17-11-16(13-19-17)26(23,24)21-8-3-2-4-9-21/h5-7,10-11,13,19H,2-4,8-9,12H2,1H3,(H,20,22)
  • InChiKey: ZQKZAGQGIQQIMU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(3-methoxyphenyl)methyl]-4-(1-piperidylsulfonyl)-1H-pyrrole-2-carboxamide
  • N-(3-methoxybenzyl)-4-piperidinosulfonyl-1H-pyrrole-2-carboxamide
  • NCGC00122053-01
  • E511-4001

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
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
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0217 0.0217
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0217 0.0263
Schistosoma mansoni serine/threonine protein kinase 0.0066 0.022 0.022
Brugia malayi Protein kinase c protein 2 0.0361 0.825 1
Entamoeba histolytica protein kinase, putative 0.0066 0.022 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.4613 0.4613
Schistosoma mansoni serine/threonine protein kinase 0.0425 1 1
Brugia malayi Protein kinase domain containing protein 0.0066 0.022 0.0267
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0066 0.022 0.0277
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0303 0.6683 0.6683
Echinococcus granulosus protein kinase c iota type 0.0112 0.1485 0.1485
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0217 0.0217
Schistosoma mansoni hypothetical protein 0.035 0.7968 0.7968
Brugia malayi Protein kinase domain containing protein 0.0066 0.022 0.0267
Trichomonas vaginalis AGC family protein kinase 0.0066 0.022 1
Echinococcus multilocularis protein kinase c iota type 0.0112 0.1485 0.1485
Trichomonas vaginalis AGC family protein kinase 0.0066 0.022 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0 0.5
Brugia malayi protein kinase C II. 0.0122 0.1748 0.2119
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.4613 0.4613
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0217 0.0217
Trichomonas vaginalis AGC family protein kinase 0.0066 0.022 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0066 0.022 0.0277
Trichomonas vaginalis AGC family protein kinase 0.0066 0.022 1
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0066 0.022 0.022
Schistosoma mansoni serine/threonine kinase 0.0066 0.022 0.022
Brugia malayi Protein kinase domain containing protein 0.0066 0.022 0.0267
Loa Loa (eye worm) AGC/PKN protein kinase 0.0066 0.022 0.0277
Loa Loa (eye worm) hypothetical protein 0.0066 0.0217 0.0273
Echinococcus granulosus protein kinase C gamma type 0.0378 0.8735 0.8735
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0122 0.1748 0.2199
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0066 0.022 0.022
Trichomonas vaginalis AGC family protein kinase 0.0066 0.022 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.022 0.0277
Loa Loa (eye worm) hypothetical protein 0.0303 0.6683 0.8409
Trichomonas vaginalis AGC family protein kinase 0.0066 0.022 1
Entamoeba histolytica protein kinase, putative 0.0066 0.022 0.5
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0314 0.6985 0.8788
Schistosoma mansoni serine/threonine protein kinase 0.0425 1 1
Toxoplasma gondii AGC kinase 0.0066 0.022 0.5
Trichomonas vaginalis AGC family protein kinase 0.0066 0.022 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0066 0.022 0.0267
Loa Loa (eye worm) MBCTL1 0.0066 0.0217 0.0273
Trypanosoma brucei rac serine-threonine kinase, putative 0.0066 0.022 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0122 0.1748 0.1748
Echinococcus granulosus RNA directed DNA polymerase 0.0303 0.6683 0.6683
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0066 0.022 0.022
Schistosoma mansoni atypical protein kinase C 0.0112 0.1485 0.1485
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0066 0.022 0.0277
Echinococcus multilocularis RNA directed DNA polymerase 0.0303 0.6683 0.6683
Echinococcus multilocularis serine threonine protein kinase 0.0378 0.8735 0.8735
Echinococcus multilocularis serine:threonine protein kinase N2 0.0066 0.022 0.022
Echinococcus multilocularis serine:threonine protein kinase N2 0.0066 0.022 0.022
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0066 0.022 0.0277
Trichomonas vaginalis AGC family protein kinase 0.0066 0.022 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0066 0.022 0.0277
Entamoeba histolytica protein kinase, putative 0.0066 0.022 0.5
Trichomonas vaginalis AGC family protein kinase 0.0066 0.022 1
Echinococcus granulosus NDR protein kinase 0.0066 0.022 0.022
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0066 0.022 0.022
Entamoeba histolytica protein kinase, putative 0.0066 0.022 0.5
Trichomonas vaginalis AGC family protein kinase 0.0066 0.022 1
Schistosoma mansoni serine/threonine protein kinase 0.0066 0.022 0.022
Loa Loa (eye worm) AGC/NDR protein kinase 0.0066 0.022 0.0277
Loa Loa (eye worm) hypothetical protein 0.0349 0.7948 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0066 0.022 0.022
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0066 0.022 0.022
Echinococcus multilocularis protein kinase c epsilon type 0.0122 0.1748 0.1748
Trichomonas vaginalis AGC family protein kinase 0.0066 0.022 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0217 0.0217
Brugia malayi Hr1 repeat family protein 0.0066 0.022 0.0267
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0217 0.0217
Schistosoma mansoni serine/threonine protein kinase 0.0066 0.022 0.022
Echinococcus granulosus protein kinase c epsilon type 0.0122 0.1748 0.1748
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0425 1 1
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0066 0.022 0.022
Onchocerca volvulus 0.0058 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0066 0.022 0.022
Echinococcus multilocularis serine:threonine protein kinase 38 0.0066 0.022 0.022

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No 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) 35.4813 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
Potency (functional) 89.1251 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

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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