Detailed information for compound 1324496

Basic information

Technical information
  • TDR Targets ID: 1324496
  • Name: N-(3,5-dimethylphenyl)-4-oxo-4-(6H-pyrido[2,3 -b][1,4]benzoxazepin-5-yl)butanamide
  • MW: 401.458 | Formula: C24H23N3O3
  • H donors: 1 H acceptors: 3 LogP: 3.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(C)cc(c1)C)CCC(=O)N1Cc2ccccc2Oc2c1cccn2
  • InChi: 1S/C24H23N3O3/c1-16-12-17(2)14-19(13-16)26-22(28)9-10-23(29)27-15-18-6-3-4-8-21(18)30-24-20(27)7-5-11-25-24/h3-8,11-14H,9-10,15H2,1-2H3,(H,26,28)
  • InChiKey: JZEDSGLPHULWBW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3,5-dimethylphenyl)-4-keto-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butyramide
  • E986-0087
  • NCGC00127300-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) serotonin transporter b 0.0277 0.039 0.039
Loa Loa (eye worm) hypothetical protein 0.0075 0.0047 0.0047
Loa Loa (eye worm) cytochrome P450 family protein 0.0105 0.0098 0.0098
Loa Loa (eye worm) hypothetical protein 0.0277 0.039 0.039
Plasmodium falciparum amino acid transporter, putative 0.0047 0 0.5
Echinococcus multilocularis serotonin transporter 0.0277 0.039 0.039
Loa Loa (eye worm) norepinephrine transporter 0.0277 0.039 0.039
Schistosoma mansoni sodium/chloride dependent transporter 0.0277 0.039 0.039
Echinococcus multilocularis ceramide glucosyltransferase 0.5955 1 1
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.5955 1 1
Loa Loa (eye worm) ceramide glucosyltransferase 0.5955 1 1
Echinococcus granulosus ceramide glucosyltransferase 0.5955 1 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0063 1
Trypanosoma cruzi cytochrome P450, putative 0.0105 0.0098 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.0063 0.0063
Plasmodium vivax hypothetical protein, conserved 0.0047 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0105 0.0098 0.0098
Trypanosoma brucei cytochrome P450, putative 0.0105 0.0098 0.5
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0006 0.0969
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0006 0.0006
Brugia malayi Cytochrome P450 family protein 0.0105 0.0098 0.0098
Echinococcus multilocularis chromobox protein 1 0.0084 0.0063 0.0063
Schistosoma mansoni ceramide glucosyltransferase 0.5955 1 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0063 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0277 0.039 0.039
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0047 0 0.5
Leishmania major cytochrome p450-like protein 0.0105 0.0098 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0047 0 0.5
Onchocerca volvulus 0.0277 0.039 0.039
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0063 0.0063
Schistosoma mansoni ceramide glucosyltransferase 0.5955 1 1
Plasmodium falciparum transporter, putative 0.0047 0 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.0063 0.0063
Treponema pallidum sodium- and chloride- dependent transporter 0.0277 0.039 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0105 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0277 0.039 0.039
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0006 0.0969
Loa Loa (eye worm) cytochrome P450 family protein 0.0105 0.0098 0.0098
Toxoplasma gondii hypothetical protein 0.0047 0 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0277 0.039 0.039
Brugia malayi Heterochromatin protein 1 0.0084 0.0063 0.0063
Plasmodium vivax amine transporter, putative 0.0047 0 0.5
Toxoplasma gondii hypothetical protein 0.0047 0 0.5
Schistosoma mansoni chromobox protein 0.0084 0.0063 0.0063
Schistosoma mansoni chromobox protein 0.0084 0.0063 0.0063
Echinococcus granulosus serotonin transporter 0.0277 0.039 0.039
Loa Loa (eye worm) hypothetical protein 0.0277 0.039 0.039
Loa Loa (eye worm) CYP4Cod1 0.0105 0.0098 0.0098
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0047 0 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0277 0.039 0.039
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0047 0 0.5
Echinococcus multilocularis chromobox protein 1 0.0084 0.0063 0.0063
Trypanosoma cruzi cytochrome P450, putative 0.0105 0.0098 0.5
Giardia lamblia Ceramide glucosyltransferase 0.27 0.449 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 14.1254 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) 15.8489 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
Potency (functional) 32.6427 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) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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