Detailed information for compound 1431101

Basic information

Technical information
  • TDR Targets ID: 1431101
  • Name: N-[1-(2,3-dihydro-1,4-benzodioxin-7-yl)ethyl] -2-[2-(2-methylbenzoyl)pyrrol-1-yl]acetamide
  • MW: 404.458 | Formula: C24H24N2O4
  • H donors: 1 H acceptors: 2 LogP: 3.76 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1cccc1C(=O)c1ccccc1C)NC(c1ccc2c(c1)OCCO2)C
  • InChi: 1S/C24H24N2O4/c1-16-6-3-4-7-19(16)24(28)20-8-5-11-26(20)15-23(27)25-17(2)18-9-10-21-22(14-18)30-13-12-29-21/h3-11,14,17H,12-13,15H2,1-2H3,(H,25,27)
  • InChiKey: LHJTXWQAMBCQSE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[1-(2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-[(2-methylphenyl)-oxomethyl]-1-pyrrolyl]acetamide
  • N-[1-(2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(2-methylphenyl)carbonylpyrrol-1-yl]ethanamide
  • N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-(2-methylbenzoyl)-1H-pyrrol-1-yl]acetamide
  • SMR000310062
  • IDI1_028642
  • ChemDiv3_011084
  • MLS000660543

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Equus caballus Ferritin light chain 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
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
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 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.3879 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0146 0.2978 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0131 0.246 0.634
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Trypanosoma brucei prolyl endopeptidase 0.0146 0.2978 1
Echinococcus multilocularis geminin 0.0205 0.4971 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.2978 1
Trypanosoma cruzi prolyl endopeptidase 0.0146 0.2978 1
Schistosoma mansoni hypothetical protein 0.0205 0.4971 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0146 0.2978 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0146 0.2978 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.4971 1
Treponema pallidum fructose-bisphosphate aldolase 0.0353 1 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Echinococcus granulosus geminin 0.0205 0.4971 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.3879 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.3879 1
Toxoplasma gondii prolyl endopeptidase 0.0146 0.2978 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5174 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9054 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (binding) = 19.9526 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) 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 of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 44.6684 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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