Detailed information for compound 1344768

Basic information

Technical information
  • TDR Targets ID: 1344768
  • Name: 4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidaz ol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin -2-one
  • MW: 457.539 | Formula: C28H28FN3O2
  • H donors: 0 H acceptors: 2 LogP: 4.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CN1CC(CC1=O)c1nc2c(n1CCOc1ccc(cc1C)C)cccc2
  • InChi: 1S/C28H28FN3O2/c1-19-7-12-26(20(2)15-19)34-14-13-32-25-6-4-3-5-24(25)30-28(32)22-16-27(33)31(18-22)17-21-8-10-23(29)11-9-21/h3-12,15,22H,13-14,16-18H2,1-2H3
  • InChiKey: CMQYCZQEJZTOLJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-benzimidazolyl]-1-[(4-fluorophenyl)methyl]-2-pyrrolidinone
  • 4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorobenzyl)-2-pyrrolidone
  • D347-2912
  • NCGC00119389-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0495 1 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0189 0.3532 0.3033
Loa Loa (eye worm) FAD binding domain-containing protein 0.0495 1 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0189 0.3532 0.2768
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0189 0.3532 0.2768
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0077 0.1164 0.1164
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0799 0.0799
Trypanosoma cruzi p450 reductase, putative 0.0495 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0189 0.3532 0.5
Loa Loa (eye worm) serotonin transporter b 0.0097 0.1583 0.1583
Giardia lamblia Hypothetical protein 0.0439 0.8809 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0189 0.3532 0.2768
Loa Loa (eye worm) hypothetical protein 0.0445 0.8935 0.8935
Giardia lamblia Nitric oxide synthase, inducible 0.0439 0.8809 1
Loa Loa (eye worm) hypothetical protein 0.0495 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0495 1 1
Mycobacterium tuberculosis Possible oxygenase 0.0056 0.0716 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0495 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0097 0.1583 0.1583
Plasmodium falciparum nitric oxide synthase, putative 0.0495 1 1
Loa Loa (eye worm) hypothetical protein 0.0323 0.6365 0.6365
Treponema pallidum sodium- and chloride- dependent transporter 0.0097 0.1583 0.3077
Loa Loa (eye worm) hypothetical protein 0.006 0.0799 0.0799
Treponema pallidum flavodoxin 0.0189 0.3532 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0056 0.0716 0.5
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0056 0.0716 0.0716
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2576 0.2576
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0495 1 1
Echinococcus multilocularis cytochrome b5 reductase 4 0.0056 0.0716 0.0716
Brugia malayi flavodoxin family protein 0.0189 0.3532 0.3532
Schistosoma mansoni voltage-gated potassium channel 0.0085 0.1314 0.1314
Schistosoma mansoni voltage-gated potassium channel 0.0085 0.1314 0.1314
Entamoeba histolytica type A flavoprotein, putative 0.0189 0.3532 0.5
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0189 0.3532 0.3033
Leishmania major cytochrome P450 reductase, putative 0.0439 0.8809 0.8717
Entamoeba histolytica type A flavoprotein, putative 0.0189 0.3532 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0396 0.0396
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0495 1 1
Echinococcus granulosus methionine synthase reductase 0.0306 0.5993 0.5993
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0495 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0495 1 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0323 0.6365 0.6365
Toxoplasma gondii flavodoxin domain-containing protein 0.0246 0.4723 1
Loa Loa (eye worm) hypothetical protein 0.0445 0.8935 0.8935
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0439 0.8809 0.8669
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0097 0.1583 0.1583
Loa Loa (eye worm) diaphorase 0.0056 0.0716 0.0716
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0056 0.0716 0.0716
Loa Loa (eye worm) norepinephrine transporter 0.0097 0.1583 0.1583
Plasmodium vivax hypothetical protein, conserved 0.0189 0.3532 0.3033
Brugia malayi FAD binding domain containing protein 0.0306 0.5993 0.5993
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0189 0.3532 0.3033
Echinococcus multilocularis serotonin transporter 0.0097 0.1583 0.1583
Loa Loa (eye worm) hypothetical protein 0.0097 0.1583 0.1583
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0495 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0495 1 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.1583 0.1583
Schistosoma mansoni NADPH flavin oxidoreductase 0.0249 0.4802 0.4802
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0056 0.0716 0.0716
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0495 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0077 0.1164 0.1164
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0495 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0495 1 1
Loa Loa (eye worm) hypothetical protein 0.0323 0.6365 0.6365
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0799 0.0799
Brugia malayi FAD binding domain containing protein 0.0495 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0495 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0189 0.3532 0.3532
Loa Loa (eye worm) hypothetical protein 0.0097 0.1583 0.1583
Toxoplasma gondii flavodoxin domain-containing protein 0.0246 0.4723 1
Brugia malayi MH2 domain containing protein 0.0144 0.2576 0.2576
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0799 0.0799
Mycobacterium tuberculosis Probable monooxygenase 0.0056 0.0716 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0077 0.1164 0.1164
Echinococcus granulosus serotonin transporter 0.0097 0.1583 0.1583
Schistosoma mansoni diflavin oxidoreductase 0.0246 0.4723 0.4723
Plasmodium vivax flavodoxin domain containing protein 0.0439 0.8809 0.8717
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2576 0.2576
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0056 0.0716 0.5
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0056 0.0716 0.0716
Leishmania major hypothetical protein, conserved 0.0189 0.3532 0.3033
Onchocerca volvulus 0.0097 0.1583 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0189 0.3532 0.3033
Schistosoma mansoni amine GPCR 0.036 0.7136 0.7136
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0056 0.0716 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0495 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0396 0.0396
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0189 0.3532 0.2768
Loa Loa (eye worm) hypothetical protein 0.0067 0.0947 0.0947
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0189 0.3532 0.3033
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0323 0.6365 0.6365
Loa Loa (eye worm) FAD binding domain-containing protein 0.0306 0.5993 0.5993
Schistosoma mansoni cytochrome B5 0.0056 0.0716 0.0716
Loa Loa (eye worm) hypothetical protein 0.0041 0.0396 0.0396
Schistosoma mansoni sodium/chloride dependent transporter 0.0097 0.1583 0.1583
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0495 1 1
Echinococcus granulosus cytochrome b5 reductase 4 0.0056 0.0716 0.0716
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0077 0.1164 0.1164
Brugia malayi diaphorase 0.0056 0.0716 0.0716
Leishmania major p450 reductase, putative 0.0495 1 1
Echinococcus multilocularis methionine synthase reductase 0.0306 0.5993 0.5993
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0189 0.3532 0.3033
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0495 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0189 0.3532 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0097 0.1583 0.1583
Echinococcus granulosus cytochrome b5 reductase 4 0.0056 0.0716 0.0716
Entamoeba histolytica type A flavoprotein, putative 0.0189 0.3532 0.5
Chlamydia trachomatis sulfite reductase 0.0306 0.5993 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0306 0.5993 0.5993
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0056 0.0716 0.0716

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 31.6228 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) 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 for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 141.2538 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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