Detailed information for compound 1451454

Basic information

Technical information
  • TDR Targets ID: 1451454
  • Name: N-cyclohexyl-N-[2-oxo-2-[4-(phenylmethyl)pipe razin-1-yl]ethyl]methanesulfonamide
  • MW: 393.543 | Formula: C20H31N3O3S
  • H donors: 0 H acceptors: 3 LogP: 2.16 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CN(S(=O)(=O)C)C1CCCCC1
  • InChi: 1S/C20H31N3O3S/c1-27(25,26)23(19-10-6-3-7-11-19)17-20(24)22-14-12-21(13-15-22)16-18-8-4-2-5-9-18/h2,4-5,8-9,19H,3,6-7,10-17H2,1H3
  • InChiKey: KKRYYGRVFUZMHU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cyclohexyl-N-[2-oxo-2-[4-(phenylmethyl)-1-piperazinyl]ethyl]methanesulfonamide
  • N-[2-[4-(benzyl)piperazin-1-yl]-2-keto-ethyl]-N-cyclohexyl-methanesulfonamide
  • MLS000064262
  • N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-N-cyclohexylmethanesulfonamide (non-preferred name)
  • BAS 07784668
  • N-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethyl]-N-cyclohexyl-methanesulfonamide
  • SMR000076312

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0086 0.196 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.3223 0.3223
Loa Loa (eye worm) hypothetical protein 0.0042 0.083 0.083
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0056 0.1203 0.4744
Echinococcus multilocularis choline O acetyltransferase 0.0042 0.083 0.1489
Schistosoma mansoni peptidase Clp (S14 family) 0.0086 0.196 0.552
Schistosoma mansoni tyrosine kinase 0.0078 0.1768 0.4979
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0086 0.196 0.3514
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.3223 0.3223
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.196 1
Echinococcus multilocularis 0.0046 0.0931 0.1669
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.196 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0086 0.196 0.5
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0228 0.5577 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0228 0.5577 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0042 0.083 0.1489
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0048 0.0986 0.1768
Brugia malayi Choline O-acetyltransferase 0.0042 0.083 0.083
Loa Loa (eye worm) TK/INSR protein kinase 0.0048 0.0986 0.0986
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0042 0.083 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.1203 0.2158
Schistosoma mansoni tyrosine kinase 0.008 0.1807 0.5089
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0042 0.083 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.196 1
Giardia lamblia DNA repair protein RAD52 0.0387 0.9649 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0.354 1
Schistosoma mansoni choline o-acyltransferase 0.0042 0.083 0.2339
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.196 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.196 0.196
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0228 0.5577 1
Loa Loa (eye worm) hypothetical protein 0.0401 1 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0086 0.196 0.3514
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0042 0.083 0.083
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.196 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.008 0.1807 0.324
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.196 0.5
Loa Loa (eye worm) choline O-acetyltransferase 0.0042 0.083 0.083
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0042 0.083 0.1489
Echinococcus granulosus choline O acetyltransferase 0.0042 0.083 0.1489
Loa Loa (eye worm) hypothetical protein 0.0148 0.354 0.354
Echinococcus multilocularis epidermal growth factor receptor 0.0148 0.355 0.6366
Schistosoma mansoni tyrosine kinase 0.0135 0.3218 0.9065
Brugia malayi hypothetical protein 0.0148 0.354 0.354
Echinococcus granulosus epidermal growth factor receptor 0.008 0.1807 0.324
Schistosoma mansoni choline o-acyltransferase 0.0042 0.083 0.2339
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0042 0.083 0.083
Echinococcus granulosus epidermal growth factor receptor 0.0148 0.355 0.6366
Brugia malayi Choline O-acetyltransferase 0.0042 0.083 0.083
Schistosoma mansoni tyrosine kinase 0.0078 0.1768 0.4979
Loa Loa (eye worm) hypothetical protein 0.0148 0.354 0.354
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0042 0.083 0.5
Schistosoma mansoni tyrosine kinase 0.0048 0.0986 0.2778
Echinococcus granulosus insulin receptor 0.0048 0.0986 0.1768
Schistosoma mansoni tyrosine kinase 0.0148 0.355 1
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0042 0.083 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0048 0.0986 0.1768
Echinococcus multilocularis insulin receptor 0.0048 0.0986 0.1768
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0138 0.328 0.5882
Brugia malayi Probable ClpP-like protease 0.0086 0.196 0.196
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.083 0.5
Schistosoma mansoni tyrosine kinase 0.008 0.1807 0.5089
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0056 0.1203 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0.354 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.008 0.1807 0.324
Schistosoma mansoni tyrosine kinase 0.0078 0.1768 0.4979
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0042 0.083 0.083
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0228 0.5577 1
Brugia malayi Furin-like cysteine rich region family protein 0.0148 0.355 0.355
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.1203 0.2158
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0056 0.1203 0.5
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0042 0.083 0.083
Loa Loa (eye worm) TK/EGFR protein kinase 0.0148 0.355 0.355
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0086 0.196 1
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0387 0.9649 1
Schistosoma mansoni tyrosine kinase 0.0048 0.0986 0.2778
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0138 0.328 0.5882
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0228 0.5577 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.196 0.5
Brugia malayi MH2 domain containing protein 0.0136 0.3223 0.3223
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.196 0.5
Brugia malayi Protein kinase domain containing protein 0.0048 0.0986 0.0986

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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