Detailed information for compound 1416733

Basic information

Technical information
  • TDR Targets ID: 1416733
  • Name: 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(2,4-d imethoxyphenyl)acetamide
  • MW: 329.347 | Formula: C18H19NO5
  • H donors: 1 H acceptors: 1 LogP: 2.45 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1NC(=O)CC1COc2c(O1)cccc2
  • InChi: 1S/C18H19NO5/c1-21-12-7-8-14(17(9-12)22-2)19-18(20)10-13-11-23-15-5-3-4-6-16(15)24-13/h3-9,13H,10-11H2,1-2H3,(H,19,20)
  • InChiKey: CRKGMOVHTNVPIT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(2,4-dimethoxyphenyl)ethanamide
  • MLS000528289
  • ST065084
  • BAS 06491520
  • 2-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-N-(2,4-dimethoxy-phenyl)-acetamide
  • SMR000120864

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum M17 leucyl aminopeptidase Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus granulosus leucine aminopeptidase protein Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium leprae Probable cytosol aminopeptidase PepB Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma congolense metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Theileria parva leucine aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania braziliensis cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma brucei gambiense cytosolic leucyl aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania mexicana cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium yoelii putative leucine aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium ulcerans leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Chlamydia trachomatis cytosol aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus multilocularis leucine aminopeptidase protein Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Cryptosporidium parvum putative leucine aminopeptidase; of possible plant or bacterial origin Get druggable targets OG5_127293 All targets in OG5_127293
Toxoplasma gondii leucyl aminopeptidase LAP Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania donovani cytosolic leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Neospora caninum Probable cytosol aminopeptidase, related Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium tuberculosis Probable aminopeptidase PepB Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium berghei M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Babesia bovis leucine aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium falciparum M17 leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium vivax M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Cryptosporidium hominis leucine aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania infantum cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
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 brucei aminopeptidase, putative 0.0025 0.0157 0.0784
Schistosoma mansoni hypothetical protein 0.018 0.2957 0.4387
Chlamydia trachomatis cytosol aminopeptidase 0.0127 0.2007 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.018 0.2957 0.8763
Loa Loa (eye worm) RNA binding protein 0.0203 0.3374 0.3374
Echinococcus multilocularis leucyl aminopeptidase 0.0025 0.0157 0.0467
Schistosoma mansoni PwLAP aminopeptidase (M17 family) 0.0025 0.0157 0.0234
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0127 0.2007 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0568 1 1
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0127 0.2007 1
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0127 0.2007 1
Loa Loa (eye worm) aminopeptidase in chromosome III 0.0025 0.0157 0.0157
Toxoplasma gondii leucyl aminopeptidase LAP 0.0127 0.2007 1
Loa Loa (eye worm) hypothetical protein 0.0388 0.674 0.674
Loa Loa (eye worm) TAR-binding protein 0.0203 0.3374 0.3374
Echinococcus multilocularis leucine aminopeptidase protein 0.0127 0.2007 0.5949
Echinococcus multilocularis GPCR, family 2 0.018 0.2957 0.8763
Brugia malayi cytosol aminopeptidase 0.0025 0.0157 0.0157
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0127 0.2007 0.5
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0127 0.2007 1
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17 0.0025 0.0157 0.0784
Brugia malayi Aminopeptidase W07G4.4 in chromosome V 0.0025 0.0157 0.0157
Echinococcus granulosus ankyrin repeat domain containing protein 17 0.0025 0.0157 0.0467
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17 0.0025 0.0157 0.0784
Brugia malayi RNA recognition motif domain containing protein 0.0203 0.3374 0.3374
Loa Loa (eye worm) latrophilin receptor protein 2 0.018 0.2957 0.2957
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.018 0.2957 0.8763
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0127 0.2007 1
Echinococcus multilocularis leucyl aminopeptidase 0.0025 0.0157 0.0467
Schistosoma mansoni leucine aminopeptidase 0.0025 0.0157 0.0234
Echinococcus granulosus leucyl aminopeptidase 0.0025 0.0157 0.0467
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.018 0.2957 0.8763
Schistosoma mansoni hypothetical protein 0.018 0.2957 0.4387
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.018 0.2957 0.2957
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0127 0.2007 0.5
Echinococcus granulosus tar DNA binding protein 0.0203 0.3374 1
Echinococcus granulosus leucine aminopeptidase protein 0.0127 0.2007 0.5949
Schistosoma mansoni tar DNA-binding protein 0.0203 0.3374 0.5006
Brugia malayi latrophilin 2 splice variant baaae 0.0388 0.674 0.674
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0025 0.0157 0.0157
Schistosoma mansoni tar DNA-binding protein 0.0203 0.3374 0.5006
Loa Loa (eye worm) hypothetical protein 0.0568 1 1
Loa Loa (eye worm) aminopeptidase in chromosome V 0.0025 0.0157 0.0157
Echinococcus granulosus leucyl aminopeptidase 0.0025 0.0157 0.0467
Mycobacterium ulcerans leucyl aminopeptidase 0.0127 0.2007 0.5
Echinococcus multilocularis leucyl aminopeptidase 0.0025 0.0157 0.0467
Schistosoma mansoni tar DNA-binding protein 0.0203 0.3374 0.5006
Schistosoma mansoni tar DNA-binding protein 0.0203 0.3374 0.5006
Schistosoma mansoni hypothetical protein 0.018 0.2957 0.4387
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0127 0.2007 1
Schistosoma mansoni hypothetical protein 0.0388 0.674 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17 0.0025 0.0157 0.0784
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0025 0.0157 0.0784
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17 0.0025 0.0157 0.0784
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17 0.0025 0.0157 0.0784
Brugia malayi Calcitonin receptor-like protein seb-1 0.0568 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0203 0.3374 0.3374
Schistosoma mansoni tar DNA-binding protein 0.0203 0.3374 0.5006
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.018 0.2957 0.8763
Brugia malayi RNA binding protein 0.0203 0.3374 0.3374
Loa Loa (eye worm) hypothetical protein 0.018 0.2957 0.2957
Schistosoma mansoni hypothetical protein 0.018 0.2957 0.4387
Echinococcus granulosus GPCR family 2 0.018 0.2957 0.8763
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0025 0.0157 0.0784
Brugia malayi Latrophilin receptor protein 2 0.018 0.2957 0.2957
Brugia malayi TAR-binding protein 0.0203 0.3374 0.3374
Echinococcus multilocularis tar DNA binding protein 0.0203 0.3374 1
Brugia malayi Aminopeptidase ZK353.6 in chromosome III 0.0025 0.0157 0.0157
Plasmodium falciparum M17 leucyl aminopeptidase 0.0127 0.2007 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.18 um PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] 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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