Detailed information for compound 1342843

Basic information

Technical information
  • TDR Targets ID: 1342843
  • Name: [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5- methoxy-3-methyl-1-benzofuran-2-carboxylate
  • MW: 348.351 | Formula: C17H20N2O6
  • H donors: 2 H acceptors: 3 LogP: 3.15 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(C)c(o2)C(=O)OCC(=O)NC(=O)NC(C)C
  • InChi: 1S/C17H20N2O6/c1-9(2)18-17(22)19-14(20)8-24-16(21)15-10(3)12-7-11(23-4)5-6-13(12)25-15/h5-7,9H,8H2,1-4H3,(H2,18,19,20,22)
  • InChiKey: BNWGOGOLDGCAFZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(isopropylcarbamoylamino)-2-oxo-ethyl] 5-methoxy-3-methyl-benzofuran-2-carboxylate
  • 5-methoxy-3-methyl-2-benzofurancarboxylic acid [2-[[(isopropylamino)-oxomethyl]amino]-2-oxoethyl] ester
  • 5-methoxy-3-methyl-benzofuran-2-carboxylic acid [2-(isopropylcarbamoylamino)-2-keto-ethyl] ester
  • T5296565
  • MLS000571613
  • SMR000151057
  • ZINC03418061

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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) presenilin spe-4 0.0144 0.0417 0.0417
Echinococcus granulosus nicalin 0.0074 0.0178 0.0178
Trichomonas vaginalis Nicastrin precursor, putative 0.02 0.0609 0.3841
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0411 0.1325 1
Schistosoma mansoni hypothetical protein 0.02 0.0609 0.0609
Echinococcus multilocularis presenilin 0.0411 0.1325 0.1325
Loa Loa (eye worm) hypothetical protein 0.0064 0.0145 0.0145
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0411 0.1325 0.3122
Brugia malayi hypothetical protein 0.02 0.0609 0.0609
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0074 0.0178 0.0178
Trypanosoma brucei Aph-1 protein, putative 0.1154 0.3852 1
Echinococcus granulosus Nicastrin 0.02 0.0609 0.0609
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0411 0.1325 0.3122
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.0116 0.0322 0.0393
Echinococcus granulosus presenilin 0.0411 0.1325 0.1325
Loa Loa (eye worm) hypothetical protein 0.02 0.0609 0.0609
Echinococcus multilocularis Nicastrin 0.02 0.0609 0.0609
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0074 0.0178 0.0178
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0411 0.1325 0.3122
Brugia malayi Presenilin-like protein At2g29900 0.0144 0.0417 0.0417
Brugia malayi gamma-secretase subunit pen-2 0.0386 0.1239 0.1239
Brugia malayi Presenilin spe-4 0.0144 0.0417 0.0417
Brugia malayi hypothetical protein 0.0144 0.0417 0.0417
Echinococcus multilocularis gamma secretase subunit aph 1 0.2961 1 1
Trichomonas vaginalis Nicastrin precursor, putative 0.02 0.0609 0.3841
Brugia malayi Presenilin spe-4 0.0144 0.0417 0.0417
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0386 0.1239 0.1239
Echinococcus multilocularis presenilin enhancer 2 0.0386 0.1239 0.1239
Schistosoma mansoni voltage-gated potassium channel 0.0081 0.0201 0.0201
Toxoplasma gondii hypothetical protein 0.0144 0.0417 1
Echinococcus granulosus gamma secretase subunit aph 1 0.2961 1 1
Echinococcus multilocularis Nicastrin 0.02 0.0609 0.0609
Entamoeba histolytica presenilin 1 peptidase, putative 0.0411 0.1325 1
Echinococcus multilocularis nicalin 0.0074 0.0178 0.0178
Echinococcus granulosus presenilin enhancer 2 0.0386 0.1239 0.1239
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0411 0.1325 1
Brugia malayi hypothetical protein 0.0144 0.0417 0.0417
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0074 0.0178 0.0178
Brugia malayi hypothetical protein 0.0144 0.0417 0.0417
Schistosoma mansoni voltage-gated potassium channel 0.0081 0.0201 0.0201
Trypanosoma cruzi Aph-1 protein, putative 0.1154 0.3852 1
Brugia malayi Presenilin family protein 0.0411 0.1325 0.1325
Brugia malayi Presenilin spe-4 0.0144 0.0417 0.0417
Brugia malayi hypothetical protein 0.02 0.0609 0.0609
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0411 0.1325 1
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0411 0.1325 0.1325
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0411 0.1325 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0074 0.0178 0.0178
Schistosoma mansoni gamma-secretase subunit aph-1 0.2961 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.3259 0.3259
Trypanosoma cruzi Aph-1 protein, putative 0.1154 0.3852 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.2961 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (binding) = 28.1838 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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) 1995.2623 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.