Detailed information for compound 1446533

Basic information

Technical information
  • TDR Targets ID: 1446533
  • Name: [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-[(4- acetamidophenyl)sulfonyl-methylamino]acetate
  • MW: 439.526 | Formula: C20H29N3O6S
  • H donors: 1 H acceptors: 5 LogP: 1.5 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1CCCCN1C(=O)COC(=O)CN(S(=O)(=O)c1ccc(cc1)NC(=O)C)C
  • InChi: 1S/C20H29N3O6S/c1-4-17-7-5-6-12-23(17)19(25)14-29-20(26)13-22(3)30(27,28)18-10-8-16(9-11-18)21-15(2)24/h8-11,17H,4-7,12-14H2,1-3H3,(H,21,24)
  • InChiKey: YHPDKGRUCNPTJT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(2-ethyl-1-piperidyl)-2-oxo-ethyl] 2-[(4-acetamidophenyl)sulfonyl-methyl-amino]acetate
  • 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetic acid [2-(2-ethyl-1-piperidinyl)-2-oxoethyl] ester
  • 2-[(4-acetamidophenyl)sulfonyl-methyl-amino]acetic acid [2-(2-ethyl-1-piperidyl)-2-keto-ethyl] ester
  • [2-(2-ethylpiperidin-1-yl)-2-oxo-ethyl] 2-[(4-acetamidophenyl)sulfonyl-methyl-amino]ethanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma mansoni ets-related 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
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
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
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0076 0 0.5
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0234 0.8344 1
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0134 0.3082 0.2624
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0234 0.8344 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0134 0.307 0.5
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0076 0 0.5
Mycobacterium ulcerans acetolactate synthase 0.0134 0.307 0.368
Schistosoma mansoni acetolactate synthase 0.02 0.6551 0.6322
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0076 0 0.5
Schistosoma mansoni acetolactate synthase 0.02 0.6551 0.6322
Loa Loa (eye worm) fli-1 protein 0.0265 1 1
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.0621 0.5
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.0621 0.5
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0234 0.8344 0.5
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0076 0 0.5
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0234 0.8344 0.5
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.0234 0.8344 0.8234
Mycobacterium ulcerans hypothetical protein 0.0234 0.8344 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0134 0.307 1
Schistosoma mansoni ets-related 0.0265 1 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0234 0.8344 1
Loa Loa (eye worm) ILVBL protein 0.0142 0.3481 0.3049
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0134 0.307 0.368
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0234 0.8344 1
Plasmodium falciparum acyl-CoA synthetase 0.0134 0.307 0.5
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0134 0.307 0.368

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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