Detailed information for compound 1424145

Basic information

Technical information
  • TDR Targets ID: 1424145
  • Name: N-[1-(2-methoxyphenyl)ethyl]-2-methyl-5-piper idin-1-ylsulfonylbenzamide
  • MW: 416.534 | Formula: C22H28N2O4S
  • H donors: 1 H acceptors: 3 LogP: 3.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1C(NC(=O)c1cc(ccc1C)S(=O)(=O)N1CCCCC1)C
  • InChi: 1S/C22H28N2O4S/c1-16-11-12-18(29(26,27)24-13-7-4-8-14-24)15-20(16)22(25)23-17(2)19-9-5-6-10-21(19)28-3/h5-6,9-12,15,17H,4,7-8,13-14H2,1-3H3,(H,23,25)
  • InChiKey: HAMCAVLFDWXHOJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[1-(2-methoxyphenyl)ethyl]-2-methyl-5-(1-piperidylsulfonyl)benzamide
  • N-[1-(2-methoxyphenyl)ethyl]-2-methyl-5-piperidinosulfonyl-benzamide
  • N-[1-(2-methoxyphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonyl-benzamide
  • T5505420

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 0.0111 0.0226 0.0502
Mycobacterium ulcerans (3R)-hydroxyacyl-ACP dehydratase subunit HadC 0.0049 0.0001 0.0002
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0042 0.0042
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.014 0.014
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0793 0.2686 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0075 0.0094 0.0094
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0063 0.0051 0.0187
Trypanosoma brucei hypothetical protein, conserved 0.0793 0.2686 0.5
Echinococcus granulosus L aminoadipate semialdehyde 0.2821 1 1
Brugia malayi Fli-1 protein 0.0265 0.0782 0.0782
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. 0.0124 0.0272 0.1012
Brugia malayi maoC like domain containing protein 0.0124 0.0272 0.0272
Echinococcus multilocularis L aminoadipate semialdehyde 0.2821 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0051 0.019
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0793 0.2686 0.5
Loa Loa (eye worm) hypothetical protein 0.2821 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0051 0.019
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0793 0.2686 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.006 0.0042 0.0042
Schistosoma mansoni ets-related 0.0265 0.0782 0.0651
Mycobacterium ulcerans hypothetical protein 0.0049 0.0001 0.0002
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0063 0.0051 0.0051
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0793 0.2686 0.5
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0793 0.2686 1
Onchocerca volvulus 0.2821 1 1
Mycobacterium leprae conserved hypothetical protein 0.0793 0.2686 1
Loa Loa (eye worm) short chain dehydrogenase/reductase family oxidoreductase 0.0063 0.0051 0.0051
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.2821 1 1
Mycobacterium ulcerans hypothetical protein 0.0049 0.0001 0.0002
Mycobacterium ulcerans (3R)-hydroxyacyl-ACP dehydratase subunit HadA 0.0049 0.0001 0.0002
Entamoeba histolytica hypothetical protein 0.0793 0.2686 0.5
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0793 0.2686 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0054 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0124 0.0272 0.0272
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY 0.0124 0.0272 0.1012
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0793 0.2686 0.5
Mycobacterium ulcerans dehydratase 0.0124 0.0272 0.1014
Mycobacterium ulcerans hypothetical protein 0.0124 0.0272 0.1014
Loa Loa (eye worm) oxidoreductase 0.0054 0.0018 0.0018
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0793 0.2686 1
Loa Loa (eye worm) fli-1 protein 0.0265 0.0782 0.0782
Leishmania major phosphopantetheinyl transferase-like protein 0.0793 0.2686 0.5
Brugia malayi Ets-domain containing protein 0.0087 0.014 0.014
Brugia malayi Ets-domain containing protein 0.0087 0.014 0.014
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0793 0.2686 0.5
Mycobacterium ulcerans hypothetical protein 0.0049 0.0001 0.0002
Mycobacterium ulcerans hypothetical protein 0.0049 0.0001 0.0002
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0793 0.2686 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 13.1154 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) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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