Detailed information for compound 1345583

Basic information

Technical information
  • TDR Targets ID: 1345583
  • Name: [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3- methylbenzoyl)amino]acetate
  • MW: 352.384 | Formula: C20H20N2O4
  • H donors: 1 H acceptors: 3 LogP: 2.6 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CNC(=O)c1cccc(c1)C)OCC(=O)N1CCc2c1cccc2
  • InChi: 1S/C20H20N2O4/c1-14-5-4-7-16(11-14)20(25)21-12-19(24)26-13-18(23)22-10-9-15-6-2-3-8-17(15)22/h2-8,11H,9-10,12-13H2,1H3,(H,21,25)
  • InChiKey: NKFMCIDLZXBLBF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-indolin-1-yl-2-oxo-ethyl) 2-[(3-methylbenzoyl)amino]acetate
  • 2-[[(3-methylphenyl)-oxomethyl]amino]acetic acid [2-(1-indolinyl)-2-oxoethyl] ester
  • 2-[(3-methylbenzoyl)amino]acetic acid (2-indolin-1-yl-2-keto-ethyl) ester
  • [2-(2,3-dihydroindol-1-yl)-2-oxo-ethyl] 2-[(3-methylphenyl)carbonylamino]ethanoate
  • ZINC03301094
  • MLS001004912
  • SMR000348414
  • T0512-1497

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain 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
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0147 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0147 1 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0147 1 1
Giardia lamblia Hypothetical protein 0.0131 0.7743 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0147 1 0.5
Chlamydia trachomatis sulfite reductase 0.0091 0.2407 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0073 0 0.5
Brugia malayi FAD binding domain containing protein 0.0147 1 1
Leishmania major p450 reductase, putative 0.0147 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0147 1 1
Trypanosoma cruzi p450 reductase, putative 0.0147 1 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0147 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0147 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0147 1 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0147 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0147 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0147 1 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0147 1 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0147 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0074 0.0151 0.0151
Toxoplasma gondii flavodoxin domain-containing protein 0.0073 0 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0147 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0131 0.7743 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0147 1 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0147 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0147 1 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0147 1 1
Loa Loa (eye worm) hypothetical protein 0.0147 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0091 0.2407 0.2407

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 14.1254 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) 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) 37.6858 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 141.2538 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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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