Detailed information for compound 1528662

Basic information

Technical information
  • TDR Targets ID: 1528662
  • Name: 1-(2-ethyl2,3-dihydro-1,4-benzoxazine-4-carbo nyl)-N-(2-phenylethyl)piperidine-4-carboxamid e
  • MW: 421.532 | Formula: C25H31N3O3
  • H donors: 1 H acceptors: 2 LogP: 3.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1Oc2ccccc2N(C1)C(=O)N1CCC(CC1)C(=O)NCCc1ccccc1
  • InChi: 1S/C25H31N3O3/c1-2-21-18-28(22-10-6-7-11-23(22)31-21)25(30)27-16-13-20(14-17-27)24(29)26-15-12-19-8-4-3-5-9-19/h3-11,20-21H,2,12-18H2,1H3,(H,26,29)
  • InChiKey: FGPXNKJFIXNLII-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-oxomethyl]-N-(2-phenylethyl)-4-piperidinecarboxamide
  • 1-(2-ethyl2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(2-phenylethyl)isonipecotamide
  • 1-[(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis chromobox protein, putative 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
Onchocerca volvulus Heterochromatin protein 1 homolog 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
Onchocerca volvulus 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
Echinococcus granulosus chromobox protein 1 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
Schistosoma mansoni chromobox protein 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
Loa Loa (eye worm) 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
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
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 hypothetical protein 0.0104 0.0283 0.0283
Trypanosoma cruzi histone deacetylase, putative 0.0498 0.5772 0.4048
Plasmodium vivax histone deacetylase, putative 0.0498 0.5772 0.4048
Trichomonas vaginalis histone deacetylase, putative 0.0801 1 1
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0095 0.0158 0.5
Giardia lamblia Histone deacetylase 0.0801 1 1
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.0095 0.0158 0.0158
Trichomonas vaginalis histone deacetylase, putative 0.0801 1 1
Trypanosoma brucei histone deacetylase 4 0.0498 0.5772 0.4048
Mycobacterium ulcerans tryptophan-rich sensory protein 0.0259 0.2435 1
Brugia malayi Histone deacetylase family protein 0.0498 0.5772 0.5772
Echinococcus granulosus histone deacetylase 6 0.0505 0.5867 0.5867
Trichomonas vaginalis alpha-amylase, putative 0.0215 0.1825 0.1825
Trypanosoma cruzi histone deacetylase, putative 0.0498 0.5772 0.4048
Echinococcus granulosus translocator protein 0.0259 0.2435 0.2435
Onchocerca volvulus 0.0259 0.2435 0.6973
Loa Loa (eye worm) hypothetical protein 0.0206 0.1701 0.1701
Echinococcus multilocularis histone deacetylase 1 0.0801 1 1
Brugia malayi Histone deacetylase family protein 0.0498 0.5772 0.5772
Entamoeba histolytica histone deacetylase, putative 0.0801 1 1
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.0259 0.2435 0.2435
Loa Loa (eye worm) hypothetical protein 0.0182 0.1372 0.1372
Brugia malayi Histone deacetylase 1 0.0801 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0801 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.0158 0.0158
Echinococcus multilocularis histone deacetylase 8 0.0292 0.2897 0.2897
Loa Loa (eye worm) histone deacetylase 7A 0.0498 0.5772 0.5772
Echinococcus granulosus histone deacetylase 6 0.0498 0.5772 0.5772
Trichomonas vaginalis alpha-amylase, putative 0.0191 0.1497 0.1497
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0801 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0498 0.5772 0.5772
Trichomonas vaginalis amylase, putative 0.0215 0.1825 0.1825
Toxoplasma gondii histone deacetylase HDAC2 0.0801 1 1
Trypanosoma brucei histone deacetylase, putative 0.0498 0.5772 0.4048
Leishmania major histone deacetylase, putative 0.0801 1 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.1796 0.1796
Onchocerca volvulus 0.0259 0.2435 0.6973
Loa Loa (eye worm) histone deacetylase 0.0498 0.5772 0.5772
Loa Loa (eye worm) hypothetical protein 0.0259 0.2435 0.2435
Toxoplasma gondii histone deacetylase HDAC5 0.0292 0.2897 0.2783
Brugia malayi histone deacetylase 1 (HD1) 0.0801 1 1
Entamoeba histolytica alpha-amylase family protein 0.0215 0.1825 0.1694
Echinococcus multilocularis translocator protein 0.0259 0.2435 0.2435
Plasmodium vivax histone deacetylase 1, putative 0.0801 1 1
Echinococcus granulosus histone deacetylase 6 0.0498 0.5772 0.5772
Loa Loa (eye worm) histone deacetylase 3 0.0801 1 1
Toxoplasma gondii histone deacetylase HDAC3 0.0801 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.2897 0.2897
Echinococcus granulosus histone deacetylase 1 0.0801 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0801 1 1
Trypanosoma brucei histone deacetylase 3 0.0498 0.5772 0.4048
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0801 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0801 1 1
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0095 0.0158 0.0158
Trichomonas vaginalis starch branching enzyme II, putative 0.0095 0.0158 0.0158
Schistosoma mansoni histone deacetylase 0.0801 1 1
Trypanosoma brucei histone deacetylase 1 0.0801 1 1
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.0095 0.0158 0.0158
Loa Loa (eye worm) hypothetical protein 0.0259 0.2435 0.2435
Loa Loa (eye worm) hypothetical protein 0.0259 0.2435 0.2435
Schistosoma mansoni histone deacetylase hda2 0.0505 0.5867 0.5867
Brugia malayi histone deacetylase 11 0.0292 0.2897 0.2897
Echinococcus multilocularis histone deacetylase 6 0.0505 0.5867 0.5867
Trichomonas vaginalis amylase, putative 0.0095 0.0158 0.0158
Trichomonas vaginalis amylase, putative 0.0215 0.1825 0.1825
Trichomonas vaginalis alpha-amylase, putative 0.0215 0.1825 0.1825
Brugia malayi hypothetical protein 0.0182 0.1372 0.1372
Trichomonas vaginalis histone deacetylase, putative 0.0801 1 1
Plasmodium falciparum histone deacetylase 1 0.0801 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0215 0.1825 0.1825
Mycobacterium tuberculosis 1,4-alpha-glucan branching enzyme GlgB (glycogen branching enzyme) 0.0095 0.0158 0.5
Onchocerca volvulus 0.0259 0.2435 0.6973
Echinococcus granulosus histone deacetylase 7 0.0498 0.5772 0.5772
Echinococcus multilocularis histone deacetylase 7 0.0498 0.5772 0.5772
Onchocerca volvulus 0.0259 0.2435 0.6973
Loa Loa (eye worm) hypothetical protein 0.0259 0.2435 0.2435
Trypanosoma cruzi histone deacetylase 1, putative 0.0801 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0801 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0498 0.5772 0.5772
Plasmodium vivax histone deacetylase 2, putative 0.0498 0.5772 0.4048
Loa Loa (eye worm) hypothetical protein 0.0801 1 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0292 0.2897 0.2897
Echinococcus multilocularis histone deacetylase 6 0.0498 0.5772 0.5772
Trypanosoma cruzi histone deacetylase, putative 0.0498 0.5772 0.4048
Entamoeba histolytica alpha-amylase family protein 0.0215 0.1825 0.1694
Echinococcus granulosus histone deacetylase 8 0.0292 0.2897 0.2897
Trypanosoma cruzi histone deacetylase 1, putative 0.0801 1 1
Brugia malayi TspO/MBR family protein 0.0259 0.2435 0.2435
Echinococcus multilocularis histone deacetylase 3 0.0801 1 1
Leishmania major histone deacetylase, putative 0.0801 1 1
Echinococcus granulosus histone deacetylase 0.0498 0.5772 0.5772
Toxoplasma gondii histone deacetylase HDAC4 0.0292 0.2897 0.2783
Echinococcus granulosus histone deacetylase 3 0.0801 1 1
Echinococcus multilocularis histone deacetylase 0.0498 0.5772 0.5772
Trichomonas vaginalis histone deacetylase, putative 0.0801 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0215 0.1825 0.1825
Loa Loa (eye worm) histone deacetylase 11 0.0292 0.2897 0.2897
Onchocerca volvulus Histone deacetylase 10 homolog 0.0292 0.2897 1
Toxoplasma gondii histone deacetylase HDAC1 0.0498 0.5772 0.5704
Echinococcus multilocularis histone deacetylase 6 0.0498 0.5772 0.5772
Schistosoma mansoni starch branching enzyme II 0.0095 0.0158 0.0158
Schistosoma mansoni histone deacetylase hda2 0.0292 0.2897 0.2897
Schistosoma mansoni histone deacetylase 0.0801 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.7783 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) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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) 36.6257 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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