Detailed information for compound 1538457

Basic information

Technical information
  • TDR Targets ID: 1538457
  • Name: 4-acetyl-N-[3-oxo-3-(4-pyridin-2-ylpiperazin- 1-yl)propyl]benzenesulfonamide
  • MW: 416.494 | Formula: C20H24N4O4S
  • H donors: 1 H acceptors: 5 LogP: 0.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1ccccn1)CCNS(=O)(=O)c1ccc(cc1)C(=O)C
  • InChi: 1S/C20H24N4O4S/c1-16(25)17-5-7-18(8-6-17)29(27,28)22-11-9-20(26)24-14-12-23(13-15-24)19-4-2-3-10-21-19/h2-8,10,22H,9,11-15H2,1H3
  • InChiKey: VHLOTCFOMKNDFQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-acetyl-N-[3-oxo-3-[4-(2-pyridyl)piperazin-1-yl]propyl]benzenesulfonamide
  • 4-acetyl-N-[3-oxo-3-[4-(2-pyridyl)-1-piperazinyl]propyl]benzenesulfonamide
  • 4-acetyl-N-[3-keto-3-[4-(2-pyridyl)piperazin-1-yl]propyl]benzenesulfonamide
  • 4-ethanoyl-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
  • T5585784

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0184 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.1412 1
Trichomonas vaginalis hypothetical protein 0.0184 1 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0184 1 1
Schistosoma mansoni voltage-gated potassium channel 0.004 0.1608 1
Brugia malayi hypothetical protein 0.003 0.1045 0.7403
Loa Loa (eye worm) hypothetical protein 0.003 0.1045 0.7403
Plasmodium falciparum enoyl-acyl carrier reductase 0.0184 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1045 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.1412 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0068 0.0483
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0068 0.0483
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1045 0.1045
Onchocerca volvulus 0.0012 0 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0184 1 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.1129 0.8
Schistosoma mansoni hypothetical protein 0.0014 0.0068 0.0424
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.1412 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0184 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1045 0.1045
Onchocerca volvulus 0.0012 0 0.5
Brugia malayi hypothetical protein 0.002 0.0417 0.2956
Leishmania major hypothetical protein, conserved 0.003 0.1045 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1045 0.1045
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0184 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1045 1
Schistosoma mansoni voltage-gated potassium channel 0.004 0.1608 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0184 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1045 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.1412 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1045 0.1045

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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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