Detailed information for compound 1533414

Basic information

Technical information
  • TDR Targets ID: 1533414
  • Name: N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxoprop yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-ca rboxamide
  • MW: 495.995 | Formula: C23H27ClFN3O4S
  • H donors: 2 H acceptors: 4 LogP: 2.77 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCCc1ccc(cc1)Cl)CCNC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)F
  • InChi: 1S/C23H27ClFN3O4S/c24-19-3-1-17(2-4-19)9-13-26-22(29)10-14-27-23(30)18-11-15-28(16-12-18)33(31,32)21-7-5-20(25)6-8-21/h1-8,18H,9-16H2,(H,26,29)(H,27,30)
  • InChiKey: ZUSIYILMCMNROB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxo-propyl]-1-(4-fluorophenyl)sulfonyl-piperidine-4-carboxamide
  • N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-1-(4-fluorophenyl)sulfonyl-4-piperidinecarboxamide
  • N-[3-[2-(4-chlorophenyl)ethylamino]-3-keto-propyl]-1-(4-fluorophenyl)sulfonyl-isonipecotamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0053 0.0101
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0166 0.5212 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8618 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0166 0.5212 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0166 0.5212 0.6023
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0166 0.5212 1
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0166 0.5212 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0166 0.5212 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0166 0.5212 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0166 0.5212 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0166 0.5212 0.6023
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0166 0.5212 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0166 0.5212 0.6023
Brugia malayi MH2 domain containing protein 0.0144 0.4355 0.5022
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0166 0.5212 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0166 0.5212 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4355 0.5022
Brugia malayi Pre-SET motif family protein 0.0251 0.8618 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4355 0.5022
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0166 0.5212 0.6023
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0166 0.5212 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4467 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) 3.9811 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) 9.285 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) 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) 19.9526 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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) 100 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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