Detailed information for compound 716433

Basic information

Technical information
  • TDR Targets ID: 716433
  • Name: 2-[2-(phenoxy)propanoylamino]-N-propan-2-ylbe nzamide
  • MW: 326.39 | Formula: C19H22N2O3
  • H donors: 2 H acceptors: 2 LogP: 3.83 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NC(=O)c1ccccc1NC(=O)C(Oc1ccccc1)C)C
  • InChi: 1S/C19H22N2O3/c1-13(2)20-19(23)16-11-7-8-12-17(16)21-18(22)14(3)24-15-9-5-4-6-10-15/h4-14H,1-3H3,(H,20,23)(H,21,22)
  • InChiKey: ZULVNACQVCXULQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-isopropyl-2-[2-(phenoxy)propanoylamino]benzamide
  • N-isopropyl-2-[[1-oxo-2-(phenoxy)propyl]amino]benzamide
  • 2-[2-(phenoxy)propanoylamino]-N-propan-2-yl-benzamide
  • STK204394
  • MLS000672391
  • N-isopropyl-2-[(2-phenoxypropanoyl)amino]benzamide
  • SMR000296002

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
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
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
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
Plasmodium falciparum thioredoxin reductase 0.0145 0.9738 1
Trichomonas vaginalis sulfite reductase, putative 0.0037 0.1398 0.2339
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.005 0.2447 0.1258
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.005 0.2447 0.1258
Leishmania major p450 reductase, putative 0.0037 0.1398 0.037
Plasmodium vivax thioredoxin reductase, putative 0.0145 0.9738 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.005 0.2447 0.1258
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0037 0.1398 0.1144
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.005 0.2447 0.1581
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.005 0.2447 0.1258
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.005 0.2447 0.2197
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.2447 0.1258
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0037 0.1398 0.037
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.005 0.2447 0.5
Plasmodium falciparum thioredoxin reductase 0.005 0.2447 0.1258
Plasmodium falciparum glutathione reductase 0.0145 0.9738 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.005 0.2447 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.005 0.2447 0.1258
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0037 0.1398 0.1144
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.005 0.2447 0.1258
Toxoplasma gondii thioredoxin reductase 0.0145 0.9738 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.005 0.2447 0.1258
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0145 0.9738 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.005 0.2447 0.1258
Leishmania major acetoin dehydrogenase e3 component-like protein 0.005 0.2447 0.1581
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0023 0.032 0.0329
Brugia malayi glutathione reductase 0.0145 0.9738 0.973
Plasmodium vivax glutathione reductase, putative 0.0145 0.9738 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.005 0.2447 1
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.005 0.2447 0.2258
Brugia malayi flavodoxin family protein 0.0037 0.1398 0.1113
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.005 0.2447 0.1258
Loa Loa (eye worm) hypothetical protein 0.0037 0.1398 0.1113
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.005 0.2447 0.1258
Brugia malayi FAD binding domain containing protein 0.0037 0.1398 0.1113
Loa Loa (eye worm) glutathione reductase 0.0145 0.9738 0.973
Brugia malayi Thioredoxin reductase 0.0145 0.9738 0.973
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0037 0.1421 0.1137
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.005 0.2447 0.1581
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0037 0.1421 0.1137
Treponema pallidum NADH oxidase 0.005 0.2447 0.5
Trichomonas vaginalis glutathione reductase, putative 0.005 0.2447 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.005 0.2447 0.2513
Echinococcus multilocularis thioredoxin glutathione reductase 0.0145 0.9738 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0145 0.9738 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.005 0.2447 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.005 0.2447 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.005 0.2447 1
Schistosoma mansoni cytochrome P450 reductase 0.0037 0.1398 0.1436
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0037 0.1398 0.1144
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0037 0.1398 0.1144
Leishmania major dihydrolipoamide dehydrogenase, putative 0.005 0.2447 0.1581
Loa Loa (eye worm) thioredoxin reductase 0.0145 0.9738 0.973
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.005 0.2447 0.5
Plasmodium falciparum glutathione reductase 0.005 0.2447 0.1258
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.005 0.2447 0.1581
Leishmania major trypanothione reductase 0.0145 0.9738 1
Onchocerca volvulus Huntingtin homolog 0.0148 1 0.5
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.005 0.2447 0.2258
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.005 0.2447 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.005 0.2447 0.1258
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0037 0.1398 0.037
Trypanosoma cruzi trypanothione reductase, putative 0.0145 0.9738 1
Trichomonas vaginalis mercuric reductase, putative 0.005 0.2447 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0037 0.1398 0.1113
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.005 0.2447 0.1258
Onchocerca volvulus Huntingtin homolog 0.0148 1 0.5
Trypanosoma brucei trypanothione reductase 0.0145 0.9738 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.005 0.2447 0.1581
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.005 0.2447 0.1258
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.005 0.2447 0.1258

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.8913 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) 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] 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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