Detailed information for compound 1435534

Basic information

Technical information
  • TDR Targets ID: 1435534
  • Name: 4-tert-butyl-N-[2-[2-(2-methoxyphenoxy)ethyla mino]-2-oxoethyl]benzamide
  • MW: 384.469 | Formula: C22H28N2O4
  • H donors: 2 H acceptors: 2 LogP: 3.85 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1OCCNC(=O)CNC(=O)c1ccc(cc1)C(C)(C)C
  • InChi: 1S/C22H28N2O4/c1-22(2,3)17-11-9-16(10-12-17)21(26)24-15-20(25)23-13-14-28-19-8-6-5-7-18(19)27-4/h5-12H,13-15H2,1-4H3,(H,23,25)(H,24,26)
  • InChiKey: KCQGJKGAWBCKJV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-tert-butyl-N-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxo-ethyl]benzamide
  • 4-tert-butyl-N-[2-keto-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzamide
  • ZINC06786617
  • T5375792

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 glucagon-like peptide 1 receptor 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
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
Schistosoma mansoni tubulin subunit beta 0.005 0.11 0.11
Mycobacterium tuberculosis Probable uracil DNA glycosylase, UdgB 0.0123 1 0.5
Trichomonas vaginalis uracil DNA glycosylase, putative 0.0123 1 1
Toxoplasma gondii uracil-DNA glycosylase 0.0123 1 1
Schistosoma mansoni tubulin subunit beta 0.005 0.11 0.11
Brugia malayi Tubulin beta-1 chain 0.005 0.11 0.11
Schistosoma mansoni G/t mismatch-specific thymine DNA glycosylase 0.0123 1 1
Giardia lamblia Beta tubulin 0.005 0.11 0.5
Giardia lamblia Beta tubulin 0.005 0.11 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2314 0.2314
Mycobacterium leprae PROBABLE URACIL-DNA GLYCOSYLASE UNG (UDG) 0.0123 1 0.5
Echinococcus multilocularis uracil DNA glycosylase 0.0123 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.2314 0.2314
Brugia malayi beta-tubulin, identical 0.005 0.11 0.11
Mycobacterium ulcerans uracil-DNA glycosylase 0.0123 1 0.5
Schistosoma mansoni tubulin subunit beta 0.005 0.11 0.11
Plasmodium falciparum uracil-DNA glycosylase 0.0123 1 1
Schistosoma mansoni tubulin subunit beta 0.005 0.11 0.11
Loa Loa (eye worm) beta-tubulin 0.005 0.11 0.11
Treponema pallidum DNA polymerase 0.0123 1 0.5
Echinococcus granulosus uracil DNA glycosylase 0.0123 1 1
Schistosoma mansoni uracil-DNA glycosylase 0.0123 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0123 1 1
Schistosoma mansoni tubulin subunit beta 0.005 0.11 0.11
Loa Loa (eye worm) BEN-1 protein 0.005 0.11 0.11
Trypanosoma cruzi uracil-DNA glycosylase 0.0123 1 1
Plasmodium vivax uracil-DNA glycosylase, putative 0.0123 1 1
Loa Loa (eye worm) uracil-DNA glycosylase 0.0123 1 1
Mycobacterium ulcerans hypothetical protein 0.0123 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2314 0.2314
Mycobacterium ulcerans glycosylase 0.0123 1 0.5
Entamoeba histolytica uracil-DNA glycosylase, putative 0.0123 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2314 0.2314
Loa Loa (eye worm) BEN-1 protein 0.005 0.11 0.11
Wolbachia endosymbiont of Brugia malayi uracil-DNA glycosylase 0.0123 1 0.5
Loa Loa (eye worm) tubulin beta-2A chain 0.005 0.11 0.11
Chlamydia trachomatis uracil DNA glycosylase 0.0123 1 0.5
Loa Loa (eye worm) tubulin beta chain 0.005 0.11 0.11
Loa Loa (eye worm) tubulin beta-1 chain 0.005 0.11 0.11
Schistosoma mansoni tubulin subunit beta 0.005 0.11 0.11
Leishmania major uracil-DNA-glycosylase, putative 0.0123 1 1
Trypanosoma brucei uracil-DNA glycosylase, putative 0.0123 1 1
Giardia lamblia Beta tubulin 0.005 0.11 0.5
Mycobacterium leprae conserved hypothetical protein 0.0123 1 0.5
Loa Loa (eye worm) tubulin beta-4 chain 0.005 0.11 0.11

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) 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

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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