Detailed information for compound 823540

Basic information

Technical information
  • TDR Targets ID: 823540
  • Name: 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)- N-[(2-methoxyphenyl)methyl]-4-oxobutanamide
  • MW: 388.845 | Formula: C20H21ClN2O4
  • H donors: 1 H acceptors: 2 LogP: 2.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CNC(=O)CCC(=O)N1CCOc2c1cc(Cl)cc2
  • InChi: 1S/C20H21ClN2O4/c1-26-17-5-3-2-4-14(17)13-22-19(24)8-9-20(25)23-10-11-27-18-7-6-15(21)12-16(18)23/h2-7,12H,8-11,13H2,1H3,(H,22,24)
  • InChiKey: CZWSKIYXNGROPC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-methoxyphenyl)methyl]-4-oxo-butanamide
  • 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-keto-N-(2-methoxybenzyl)butyramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens EYA transcriptional coactivator and phosphatase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni eyes absent homolog Get druggable targets OG5_129664 All targets in OG5_129664
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Brugia malayi hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Schistosoma japonicum ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative Get druggable targets OG5_129664 All targets in OG5_129664
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
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
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.025 0.5 0.5
Entamoeba histolytica hypothetical protein, conserved 0.025 0.5 0.5
Schistosoma mansoni hypothetical protein 0.025 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.025 0.5 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.025 0.5 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.025 0.5 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.025 0.5 0.5
Giardia lamblia Rrm3p helicase 0.025 0.5 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.025 0.5 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.025 0.5 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.025 0.5 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.025 0.5 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.025 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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