Detailed information for compound 1331196

Basic information

Technical information
  • TDR Targets ID: 1331196
  • Name: 3-[2-(2-methylpropylamino)-2-oxoethoxy]-N-(ph enylmethyl)benzamide
  • MW: 340.416 | Formula: C20H24N2O3
  • H donors: 2 H acceptors: 2 LogP: 3.34 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CNC(=O)COc1cccc(c1)C(=O)NCc1ccccc1)C
  • InChi: 1S/C20H24N2O3/c1-15(2)12-21-19(23)14-25-18-10-6-9-17(11-18)20(24)22-13-16-7-4-3-5-8-16/h3-11,15H,12-14H2,1-2H3,(H,21,23)(H,22,24)
  • InChiKey: RPXIHXUDAPGKQS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[2-(isobutylamino)-2-oxo-ethoxy]-N-(phenylmethyl)benzamide
  • 3-[2-(isobutylamino)-2-oxoethoxy]-N-(phenylmethyl)benzamide
  • N-(benzyl)-3-[2-(isobutylamino)-2-keto-ethoxy]benzamide
  • 3-[2-(2-methylpropylamino)-2-oxo-ethoxy]-N-(phenylmethyl)benzamide
  • MLS000391426
  • SMR000260462
  • ZINC02662721
  • T5254413

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 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_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Loa Loa (eye worm) hypothetical protein 0.0064 0.1536 0.1993
Loa Loa (eye worm) hypothetical protein 0.0169 0.5467 0.7093
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0188 0.6179 0.9548
Loa Loa (eye worm) hypothetical protein 0.018 0.5901 0.7656
Loa Loa (eye worm) MBCTL1 0.0054 0.1172 0.152
Brugia malayi beta-lactamase 0.0043 0.0768 0.0996
Brugia malayi hypothetical protein 0.0229 0.7708 1
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0924 0.0676
Brugia malayi sulfakinin receptor protein 0.0229 0.7708 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0188 0.6179 0.9548
Loa Loa (eye worm) mbt repeat family protein 0.0048 0.0924 0.1199
Brugia malayi beta-lactamase family protein 0.0043 0.0768 0.0996
Loa Loa (eye worm) hypothetical protein 0.0054 0.1172 0.152
Brugia malayi prolyl oligopeptidase family protein 0.0059 0.1344 0.1744
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0074 0.1901 0.264
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0768 0.0515
Loa Loa (eye worm) hypothetical protein 0.0229 0.7708 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0768 0.0996
Loa Loa (eye worm) hypothetical protein 0.006 0.1395 0.181
Brugia malayi mbt repeat family protein 0.0048 0.0924 0.1199
Onchocerca volvulus 0.0043 0.0768 0.7621
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0048 0.0924 0.0676
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0059 0.1344 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0768 0.5
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0054 0.1172 0.152
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0768 0.081
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0195 0.6459 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0059 0.1344 1
Schistosoma mansoni hypothetical protein 0.0041 0.0681 0.0426
Loa Loa (eye worm) hypothetical protein 0.0043 0.0768 0.0996
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0169 0.5467 0.7093
Echinococcus granulosus muscleblind protein 0.018 0.5901 0.9099
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0069 0.1719 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0768 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0054 0.1172 0.093
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0059 0.1344 0.1741
Toxoplasma gondii hypothetical protein 0.0169 0.5467 1
Brugia malayi beta-lactamase family protein 0.0043 0.0768 0.0996
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0768 0.0996
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0054 0.1172 0.1462
Echinococcus multilocularis SAM and MBT domain containing protein 0.0048 0.0924 0.1063
Onchocerca volvulus 0.0043 0.0768 0.7621
Loa Loa (eye worm) hypothetical protein 0.0043 0.0768 0.0996
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1395 0.181
Onchocerca volvulus 0.0048 0.0924 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0681 0.0883
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0195 0.6459 0.6362
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0074 0.1901 0.264
Echinococcus multilocularis polycomb protein SCMH1 0.0048 0.0924 0.1063
Loa Loa (eye worm) hypothetical protein 0.0169 0.5467 0.7093
Loa Loa (eye worm) hypothetical protein 0.0036 0.0482 0.0625
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0059 0.1344 0.1108
Echinococcus granulosus SAM and MBT domain containing protein 0.0048 0.0924 0.1063
Brugia malayi mbt repeat family protein 0.0048 0.0924 0.1199
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0768 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0768 0.0515
Brugia malayi Muscleblind-like protein 0.018 0.5901 0.7656
Loa Loa (eye worm) beta-lactamase 0.0043 0.0768 0.0996
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0195 0.6459 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0059 0.1344 0.1741
Mycobacterium ulcerans beta-lactamase 0.0043 0.0768 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0069 0.1719 1
Schistosoma mansoni voltage-gated potassium channel 0.008 0.2155 0.194
Schistosoma mansoni voltage-gated potassium channel 0.008 0.2155 0.194
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0048 0.0924 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0768 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0768 0.0996
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0059 0.1344 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0059 0.1344 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.9553 1
Echinococcus granulosus polycomb protein SCMH1 0.0048 0.0924 0.1063
Loa Loa (eye worm) hypothetical protein 0.0169 0.5467 0.7093
Echinococcus multilocularis histone acetyltransferase MYST2 0.0054 0.1172 0.1462
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0054 0.1172 0.1462
Mycobacterium leprae Probable lipase LipE 0.0043 0.0768 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0074 0.1901 0.2466
Loa Loa (eye worm) hypothetical protein 0.018 0.5901 0.7656
Toxoplasma gondii ABC1 family protein 0.0043 0.0768 0.0965
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0768 0.0996
Loa Loa (eye worm) hypothetical protein 0.0048 0.0924 0.1199
Loa Loa (eye worm) prolyl oligopeptidase 0.003 0.0266 0.0345
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0768 0.081
Echinococcus granulosus histone acetyltransferase MYST2 0.0054 0.1172 0.1462
Loa Loa (eye worm) hypothetical protein 0.0043 0.0768 0.0996
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1395 0.181
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0059 0.1344 1
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0924 0.0676
Echinococcus multilocularis muscleblind protein 0.018 0.5901 0.9099
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0681 0.0883
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0768 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0768 0.0996
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0074 0.1901 0.2466
Echinococcus multilocularis muscleblind protein 1 0.018 0.5901 0.9099
Brugia malayi prolyl oligopeptidase family protein 0.003 0.0266 0.0345
Onchocerca volvulus 0.0043 0.0768 0.7621
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1395 0.181
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0768 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 0.3548 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 63.0957 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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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