Detailed information for compound 828194

Basic information

Technical information
  • TDR Targets ID: 828194
  • Name: 1-(4-ethoxyphenyl)-4-[1-[3-(4-methoxyphenoxy) propyl]benzimidazol-2-yl]pyrrolidin-2-one
  • MW: 485.574 | Formula: C29H31N3O4
  • H donors: 0 H acceptors: 2 LogP: 4.56 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)N1CC(CC1=O)c1nc2c(n1CCCOc1ccc(cc1)OC)cccc2
  • InChi: 1S/C29H31N3O4/c1-3-35-24-11-9-22(10-12-24)32-20-21(19-28(32)33)29-30-26-7-4-5-8-27(26)31(29)17-6-18-36-25-15-13-23(34-2)14-16-25/h4-5,7-16,21H,3,6,17-20H2,1-2H3
  • InChiKey: SZKOYBBGXJSJTO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-ethoxyphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]-2-benzimidazolyl]-2-pyrrolidinone
  • 1-(4-ethoxyphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-2-pyrrolidone
  • D125-2237
  • NCGC00116239-01
  • T5479157

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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) alpha-L-fucosidase 0.029 0.323 1
Schistosoma mansoni amidase 0.0106 0.0943 0.088
Loa Loa (eye worm) hypothetical protein 0.0036 0.007 0.0216
Plasmodium vivax SET domain protein, putative 0.0036 0.007 0.1329
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.007 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0127 0.1204 0.2552
Trypanosoma brucei monoglyceride lipase, putative 0.0073 0.0526 1
Brugia malayi Alpha-L-fucosidase family protein 0.029 0.323 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0106 0.0943 0.088
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0073 0.0526 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0106 0.0943 0.0895
Plasmodium vivax PST-A protein 0.0073 0.0526 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0106 0.0943 0.088
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2751 0.8518
Brugia malayi amidase 0.0106 0.0943 0.2921
Mycobacterium ulcerans alpha-L-fucosidase 0.0479 0.5589 1
Plasmodium falciparum lysophospholipase, putative 0.0073 0.0526 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0073 0.0526 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0073 0.0526 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0073 0.0526 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0106 0.0943 0.0895
Plasmodium falciparum esterase, putative 0.0073 0.0526 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.0943 0.2921
Schistosoma mansoni alpha-l-fucosidase 0.029 0.323 0.3182
Leishmania major monoglyceride lipase, putative 0.0073 0.0526 1
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0479 0.5589 0.5558
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0479 0.5589 0.5566
Onchocerca volvulus 0.0286 0.3184 1
Trypanosoma brucei monoglyceride lipase, putative 0.0073 0.0526 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0106 0.0943 0.088
Trypanosoma cruzi monoglyceride lipase, putative 0.0073 0.0526 1
Brugia malayi Pre-SET motif family protein 0.0251 0.2751 0.8518
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.007 0.0017
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3184 1
Plasmodium falciparum lysophospholipase, putative 0.0073 0.0526 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0127 0.1204 0.2552
Plasmodium falciparum lysophospholipase, putative 0.0073 0.0526 1
Brugia malayi Pre-SET motif family protein 0.0036 0.007 0.0216

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 11.2202 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 (binding) = 12.5893 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 (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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