Detailed information for compound 1425440

Basic information

Technical information
  • TDR Targets ID: 1425440
  • Name: 4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)- 4-oxo-N-(thiophen-2-ylmethyl)butanamide
  • MW: 344.428 | Formula: C18H20N2O3S
  • H donors: 1 H acceptors: 2 LogP: 1.85 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1cccs1)CCC(=O)N1CC(C)Oc2c1cccc2
  • InChi: 1S/C18H20N2O3S/c1-13-12-20(15-6-2-3-7-16(15)23-13)18(22)9-8-17(21)19-11-14-5-4-10-24-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,19,21)
  • InChiKey: VKCALYNBXGPCJB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-thienylmethyl)butanamide
  • 4-keto-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-thienylmethyl)butyramide
  • E015-1384
  • NCGC00119970-01

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
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4692 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.2692 0.5737
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1805 0.1805
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4692 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.2692 0.5737
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.2692 0.2692
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.3361 0.3361
Loa Loa (eye worm) RNA binding protein 0.0065 0.4692 0.4692
Schistosoma mansoni hypothetical protein 0.0035 0.1805 0.3848
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.4692 0.4692
Brugia malayi RNA binding protein 0.0065 0.4692 0.4692
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2692 0.5737
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 1 1
Loa Loa (eye worm) TAR-binding protein 0.0065 0.4692 0.4692
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.2692 0.5737
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4692 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2692 0.5737
Brugia malayi TAR-binding protein 0.0065 0.4692 0.4692
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.3361 0.3361
Loa Loa (eye worm) hypothetical protein 0.0035 0.1805 0.1805
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.2692 0.5737
Echinococcus multilocularis tar DNA binding protein 0.0065 0.4692 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.2692 0.2692
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4692 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.3361 0.3361
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.3361 0.3361
Echinococcus granulosus tar DNA binding protein 0.0065 0.4692 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4692 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.4692 0.4692
Loa Loa (eye worm) transcription factor SMAD2 0.0121 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2692 0.5737

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1778 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (binding) = 50.1187 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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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