Detailed information for compound 777966

Basic information

Technical information
  • TDR Targets ID: 777966
  • Name: 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-f luorophenyl)acetamide
  • MW: 334.729 | Formula: C16H12ClFN2O3
  • H donors: 1 H acceptors: 2 LogP: 2.69 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN1C(=O)COc2c1cc(Cl)cc2)Nc1cccc(c1)F
  • InChi: 1S/C16H12ClFN2O3/c17-10-4-5-14-13(6-10)20(16(22)9-23-14)8-15(21)19-12-3-1-2-11(18)7-12/h1-7H,8-9H2,(H,19,21)
  • InChiKey: MBZIYJNJJFGNTO-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(6-chloro-3-keto-1,4-benzoxazin-4-yl)-N-(3-fluorophenyl)acetamide
  • 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluorophenyl)ethanamide
  • BAS 12631769
  • NCGC00141122-01
  • A3869/0164392
  • ZINC04502390

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens galactosylceramidase No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi Probable DNA topoisomerase II 0.0159 0.1945 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0159 0.1945 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.1194 0.6137
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0159 0.1945 1
Chlamydia trachomatis DNA gyrase subunit B 0.0447 0.6381 0.6292
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0159 0.1945 1
Leishmania major DNA topoisomerase ii 0.0111 0.1194 0.1791
Trypanosoma cruzi DNA topoisomerase II, putative 0.0111 0.1194 0.1791
Trypanosoma brucei DNA topoisomerase ii 0.0394 0.5564 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.1194 0.6137
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0159 0.1945 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0049 0.024 0.1235
Entamoeba histolytica DNA topoisomerase II, putative 0.0159 0.1945 1
Brugia malayi DNA topoisomerase III 0.0049 0.024 0.1235
Toxoplasma gondii DNA topoisomerase 2, putative 0.0159 0.1945 0.3202
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0394 0.5564 1
Leishmania major mitochondrial DNA topoisomerase II 0.0394 0.5564 1
Plasmodium falciparum DNA topoisomerase 2 0.0159 0.1945 0.1747
Loa Loa (eye worm) DNA topoisomerase III 0.0049 0.024 0.1235
Trichomonas vaginalis DNA topoisomerase II, putative 0.0159 0.1945 1
Brugia malayi DNA topoisomerase III beta-1 0.0049 0.024 0.1235
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0237 0.1217
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0049 0.024 0.1235
Plasmodium vivax DNA gyrase subunit B, putative 0.0682 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0111 0.1194 0.1791
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0111 0.1194 0.1791
Plasmodium vivax DNA topoisomerase II, putative 0.0159 0.1945 0.1747
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0682 1 0.5
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0049 0.024 0.1235
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0159 0.1945 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0237 0.1217
Loa Loa (eye worm) TOPoisomerase family member 0.0159 0.1945 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0159 0.1945 1
Brugia malayi GRF zinc finger family protein 0.0049 0.024 0.1235
Loa Loa (eye worm) hypothetical protein 0.0049 0.0237 0.1217
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0682 1 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0111 0.1194 0.1791
Plasmodium falciparum DNA gyrase subunit B 0.0682 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0394 0.5564 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0682 1 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0682 1 1
Schistosoma mansoni DNA topoisomerase II 0.0159 0.1945 1
Giardia lamblia DNA topoisomerase II 0.0138 0.1615 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0237 0.1217
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0394 0.5564 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0159 0.1945 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0235 0.3108 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2512 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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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