Detailed information for compound 1447956

Basic information

Technical information
  • TDR Targets ID: 1447956
  • Name: N-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimi dazol-5-yl)-4-methyl-3-nitrobenzamide
  • MW: 437.492 | Formula: C23H27N5O4
  • H donors: 1 H acceptors: 4 LogP: 3.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(=O)n(c2c1cc(NC(=O)c1ccc(c(c1)[N+](=O)[O-])C)c(c2)N1CCCC1)CC
  • InChi: 1S/C23H27N5O4/c1-4-26-20-13-17(24-22(29)16-9-8-15(3)18(12-16)28(31)32)19(25-10-6-7-11-25)14-21(20)27(5-2)23(26)30/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,24,29)
  • InChiKey: ZGOYFIBTCTXWRR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1,3-diethyl-2-oxo-6-pyrrolidin-1-yl-benzimidazol-5-yl)-4-methyl-3-nitro-benzamide
  • N-(1,3-diethyl-2-oxo-6-1-pyrrolidinyl-5-benzimidazolyl)-4-methyl-3-nitrobenzamide
  • N-(1,3-diethyl-2-keto-6-pyrrolidin-1-yl-benzimidazol-5-yl)-4-methyl-3-nitro-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni serine/threonine protein kinase 0.0106 0.2853 0.7036
Echinococcus granulosus dual specificity 0.0106 0.2853 0.7075
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0106 0.2853 0.3269
Entamoeba histolytica hypothetical protein 0.0093 0.2319 0.7867
Echinococcus multilocularis dual specificity 0.0106 0.2853 0.7036
Brugia malayi Protein kinase domain containing protein 0.0093 0.2319 0.2645
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Schistosoma mansoni hypothetical protein 0.0136 0.4033 1
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0106 0.2853 0.3269
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0106 0.2853 1
Loa Loa (eye worm) haspin protein kinase 0.0136 0.4033 0.4646
Brugia malayi Pre-SET motif family protein 0.0251 0.8618 1
Loa Loa (eye worm) haspin protein kinase 0.0137 0.4088 0.4711
Loa Loa (eye worm) haspin protein kinase 0.0136 0.4033 0.4646
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8618 1
Schistosoma mansoni hypothetical protein 0.0043 0.0347 0.074
Echinococcus granulosus serine:threonine protein kinase haspin 0.0136 0.4033 1
Echinococcus granulosus dual specificity 0.0093 0.2319 0.575
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0347 0.0861
Loa Loa (eye worm) hypothetical protein 0.0092 0.2263 0.2581
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0106 0.2853 1
Echinococcus multilocularis dual specificity 0.0093 0.2319 0.5694
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0136 0.4033 1
Brugia malayi hypothetical protein 0.0136 0.4033 0.4646
Echinococcus multilocularis dual specificity 0.0106 0.2853 0.7036
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0136 0.4033 1
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0106 0.2853 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0347 0.074
Brugia malayi hypothetical protein 0.0043 0.0347 0.0344
Entamoeba histolytica protein kinase, putative 0.0106 0.2853 1
Giardia lamblia Kinase, CMGC DYRK 0.0106 0.2853 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0347 0.074
Entamoeba histolytica protein kinase domain containing protein 0.0106 0.2853 1
Echinococcus granulosus dual specificity 0.0106 0.2853 0.7075
Plasmodium vivax SET domain protein, putative 0.0036 0.0053 0.5
Echinococcus multilocularis dual specificity 0.0106 0.2853 0.7036
Entamoeba histolytica protein kinase, putative 0.0093 0.2319 0.7867
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0106 0.2853 1
Brugia malayi GSG2 0.0136 0.4033 0.4646
Entamoeba histolytica protein kinase domain containing protein 0.0093 0.2319 0.7867
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.2319 0.5694
Echinococcus granulosus serine:threonine protein kinase haspin 0.0136 0.4033 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0093 0.2319 0.2645
Echinococcus granulosus dual specificity 0.0106 0.2853 0.7075
Loa Loa (eye worm) hypothetical protein 0.0092 0.2263 0.2581
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0053 0.0131
Echinococcus granulosus serine:threonine protein kinase haspin 0.0136 0.4033 1
Entamoeba histolytica protein kinase, putative 0.0093 0.2319 0.7867

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8048 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 8.9125 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) 12.5893 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) 29.081 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] 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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