Detailed information for compound 1408097

Basic information

Technical information
  • TDR Targets ID: 1408097
  • Name: N-(4-fluorophenyl)-2-[(2-methyl-[1]benzoxolo[ 2,3-e]pyrimidin-4-yl)sulfanyl]acetamide
  • MW: 367.397 | Formula: C19H14FN3O2S
  • H donors: 1 H acceptors: 3 LogP: 4.28 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)F)CSc1nc(C)nc2c1oc1c2cccc1
  • InChi: 1S/C19H14FN3O2S/c1-11-21-17-14-4-2-3-5-15(14)25-18(17)19(22-11)26-10-16(24)23-13-8-6-12(20)7-9-13/h2-9H,10H2,1H3,(H,23,24)
  • InChiKey: VBCXUWRJIYPESD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-fluorophenyl)-2-(2-methylbenzofurano[2,3-e]pyrimidin-4-yl)sulfanyl-acetamide
  • N-(4-fluorophenyl)-2-[(2-methyl-4-benzofurano[2,3-e]pyrimidinyl)thio]acetamide
  • N-(4-fluorophenyl)-2-[(2-methylbenzofurano[2,3-e]pyrimidin-4-yl)thio]acetamide
  • N-(4-fluorophenyl)-2-[(2-methyl-[1]benzoxolo[2,3-e]pyrimidin-4-yl)sulfanyl]ethanamide
  • MLS000041586
  • SMR000045952
  • ZINC02439427

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor gamma No references
Homo sapiens nuclear receptor coactivator 2 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 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
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0032 0.0149 1
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0022 0.0032 0.0109
Entamoeba histolytica hypothetical protein 0.0257 0.2918 1
Entamoeba histolytica hypothetical protein 0.0257 0.2918 1
Leishmania major hypothetical protein, conserved 0.003 0.0133 0.5
Loa Loa (eye worm) dUTP diphosphatase 0.0257 0.2918 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0133 0.5
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0032 0.0149 0.0406
Entamoeba histolytica hypothetical protein 0.0168 0.1821 0.4682
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0257 0.2918 1
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0257 0.2918 1
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0089 0.0855 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0133 0.5
Brugia malayi dUTP diphosphatase 0.0257 0.2918 1
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0022 0.0032 0.0109
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0257 0.2918 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0133 0.5
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0257 0.2918 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.6621 0.657
Loa Loa (eye worm) hypothetical protein 0.003 0.0133 0.0349
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0257 0.2918 0.2896
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0257 0.2918 1
Echinococcus granulosus neuropeptide s receptor 0.0558 0.6621 0.657
Brugia malayi hypothetical protein 0.003 0.0133 0.0454
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0257 0.2918 1
Brugia malayi hypothetical protein 0.0022 0.0032 0.0109
Entamoeba histolytica hypothetical protein 0.0168 0.1821 0.4682
Echinococcus granulosus dUTP pyrophosphatase 0.0257 0.2918 0.2811
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0257 0.2918 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0257 0.2918 1
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0089 0.0855 0.5
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0022 0.0032 0.0109
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0089 0.0855 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.6621 0.657
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0257 0.2918 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.6621 0.657
Brugia malayi hypothetical protein 0.0022 0.0032 0.0109
Echinococcus multilocularis dUTP pyrophosphatase 0.0257 0.2918 0.2811
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0257 0.2918 1
Brugia malayi hypothetical protein 0.0032 0.0149 0.0511
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0257 0.2918 0.5
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0089 0.0855 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0257 0.2918 1
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0257 0.2918 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0149 0.0406

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 9.311 um PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 2 (SRC-2) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 1032, 631, 731 ] ChEMBL. No reference
EC50 (functional) > 79.37 um PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 1 (SRC-1) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 631, 731, 1032, 1300 ] ChEMBL. No reference
EC50 (functional) > 79.37 um PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 3 (SRC-3) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 1032, 631, 731 ] ChEMBL. No reference
Potency (functional) 1.2589 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) 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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