Detailed information for compound 1483427

Basic information

Technical information
  • TDR Targets ID: 1483427
  • Name: N-[(2-ethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido [2,3-b][1,4]benzoxazepin-5-yl)butanamide
  • MW: 431.484 | Formula: C25H25N3O4
  • H donors: 1 H acceptors: 3 LogP: 2.66 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccccc1CNC(=O)CCC(=O)N1Cc2ccccc2Oc2c1cccn2
  • InChi: 1S/C25H25N3O4/c1-2-31-21-11-5-3-8-18(21)16-27-23(29)13-14-24(30)28-17-19-9-4-6-12-22(19)32-25-20(28)10-7-15-26-25/h3-12,15H,2,13-14,16-17H2,1H3,(H,27,29)
  • InChiKey: LDDKQJGFRYJLTF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-ethoxybenzyl)-4-keto-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butyramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0062 0.0049 0.0231
Onchocerca volvulus 0.0064 0.0066 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0062 0.0049 0.0231
Schistosoma mansoni hypothetical protein 0.0205 0.1095 0.5221
Loa Loa (eye worm) hypothetical protein 0.0271 0.1584 0.1584
Echinococcus granulosus hyperpolarization activated cyclic 0.0062 0.0049 0.0257
Schistosoma mansoni hypothetical protein 0.0205 0.1095 0.5221
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0313 0.1886 1
Loa Loa (eye worm) hypothetical protein 0.142 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0341 0.2097 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0049 0.0049
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0313 0.1886 1
Loa Loa (eye worm) hypothetical protein 0.142 1 1
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0062 0.0049 0.0257
Echinococcus granulosus voltage gated potassium channel 0.0091 0.0259 0.1373
Echinococcus multilocularis serotonin transporter 0.0064 0.0066 0.0352
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0062 0.0049 0.0257
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0091 0.0259 0.1373
Toxoplasma gondii hypothetical protein 0.142 1 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0062 0.0049 0.0231
Loa Loa (eye worm) hypothetical protein 0.0091 0.0259 0.0259
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0062 0.0049 0.0257
Echinococcus granulosus serotonin transporter 0.0064 0.0066 0.0352
Loa Loa (eye worm) solute carrier family 6 member 4 0.0064 0.0066 0.0066
Schistosoma mansoni sodium/chloride dependent transporter 0.0064 0.0066 0.0317
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.142 1 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0062 0.0049 0.0231
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0062 0.0049 0.0049
Brugia malayi Cyclic-nucleotide gated cation channel 0.0062 0.0049 0.0257
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0091 0.0259 0.1373
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0064 0.0066 0.0317
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0091 0.0259 0.1373
Schistosoma mansoni voltage-gated potassium channel 0.0062 0.0049 0.0231
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0292 0.1735 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0064 0.0066 0.0352
Schistosoma mansoni voltage-gated potassium channel 0.0341 0.2097 1
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0062 0.0049 0.0257
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0062 0.0049 0.0257
Echinococcus multilocularis voltage gated potassium channel 0.0091 0.0259 0.1373
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0313 0.1886 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0066 0.0066
Echinococcus multilocularis hyperpolarization activated cyclic 0.0062 0.0049 0.0257
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0062 0.0049 0.0257
Loa Loa (eye worm) hypothetical protein 0.0064 0.0066 0.0066
Echinococcus multilocularis hyperpolarization activated cyclic 0.0062 0.0049 0.0257
Schistosoma mansoni voltage-gated potassium channel 0.0091 0.0259 0.1235
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0062 0.0049 0.0049
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0062 0.0049 0.0231
Loa Loa (eye worm) hypothetical protein 0.0064 0.0066 0.0066
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0292 0.1735 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0064 0.0066 0.5
Echinococcus granulosus hyperpolarization activated cyclic 0.0062 0.0049 0.0257
Echinococcus granulosus geminin 0.0205 0.1095 0.5804
Loa Loa (eye worm) norepinephrine transporter 0.0064 0.0066 0.0066
Schistosoma mansoni voltage-gated potassium channel 0.0091 0.0259 0.1235
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0313 0.1886 0.1886
Loa Loa (eye worm) serotonin transporter b 0.0064 0.0066 0.0066
Echinococcus multilocularis geminin 0.0205 0.1095 0.5804
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0062 0.0049 0.0257

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3109 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 15.8489 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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