Detailed information for compound 873290

Basic information

Technical information
  • TDR Targets ID: 873290
  • Name: 4-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazep in-6-yl)-N-[(4-methylphenyl)methyl]butanamide
  • MW: 435.903 | Formula: C24H22ClN3O3
  • H donors: 1 H acceptors: 3 LogP: 3.9 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccc(cc1)C)CCCN1c2cc(Cl)ccc2Oc2c(C1=O)cccn2
  • InChi: 1S/C24H22ClN3O3/c1-16-6-8-17(9-7-16)15-27-22(29)5-3-13-28-20-14-18(25)10-11-21(20)31-23-19(24(28)30)4-2-12-26-23/h2,4,6-12,14H,3,5,13,15H2,1H3,(H,27,29)
  • InChiKey: BEVPQUNXHVFQKG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(8-chloro-5-oxo-pyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-methylphenyl)methyl]butanamide
  • 4-(8-chloro-5-oxo-6-pyrido[2,3-b][1,5]benzoxazepinyl)-N-[(4-methylphenyl)methyl]butanamide
  • 4-(8-chloro-5-keto-pyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(4-methylbenzyl)butyramide
  • E645-2495
  • NCGC00124317-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens galactosylceramidase No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.2055 0.2055
Onchocerca volvulus 0.0012 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0152 0.9197 0.9197
Entamoeba histolytica hypothetical protein 0.0043 0.2055 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.9197 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2055 0.2055
Loa Loa (eye worm) steroid hormone receptor 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.2055 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2055 0.2055
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.2055 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2055 0.2234
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.2055 0.5
Brugia malayi hypothetical protein 0.0043 0.2055 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.9197 0.9197
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.4125 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 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) = 17.7828 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 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

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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