Detailed information for compound 422634

Basic information

Technical information
  • TDR Targets ID: 422634
  • Name: 1-(cyclopropylmethyl)-2-ethyl-9-(trifluoromet hyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxa zin-7-one
  • MW: 352.351 | Formula: C18H19F3N2O2
  • H donors: 1 H acceptors: 1 LogP: 3.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1COc2c(N1CC1CC1)cc1c(c2)[nH]c(=O)cc1C(F)(F)F
  • InChi: 1S/C18H19F3N2O2/c1-2-11-9-25-16-7-14-12(5-15(16)23(11)8-10-3-4-10)13(18(19,20)21)6-17(24)22-14/h5-7,10-11H,2-4,8-9H2,1H3,(H,22,24)
  • InChiKey: WHDBVRBJWGZQAF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(cyclopropylmethyl)-2-ethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[5,6-g][1,4]benzoxazin-7-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens androgen receptor Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 2 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References
Homo sapiens progesterone receptor Starlite/ChEMBL 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
Echinococcus multilocularis ecdysone induced protein 78C 0.004 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.004 1 1
Brugia malayi nuclear receptor RXR 0.0021 0.0169 0.0169
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.004 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.004 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.004 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.004 1 1
Brugia malayi Steroid receptor seven-up type 2 0.004 1 1
Schistosoma mansoni nuclear hormone receptor 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.004 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.004 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0169 0.0169
Onchocerca volvulus Bile acid receptor homolog 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.004 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0021 0.0169 0.0169
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0021 0.0169 0.0169
Echinococcus multilocularis FTZ F1 alpha 0.004 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.004 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.004 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.004 1 1
Loa Loa (eye worm) steroid hormone receptor 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.004 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.004 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.004 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.004 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0021 0.0169 0.0169
Schistosoma mansoni retinoic acid receptor RXR 0.004 1 1
Brugia malayi steroid hormone receptor 0.004 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0169 0.0169
Brugia malayi nuclear hormone receptor 0.004 1 1
Schistosoma mansoni coup transcription factor 0.004 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.004 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.004 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.004 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.004 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.004 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.0169 0.0169
Schistosoma mansoni thyroid hormone receptor 0.004 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.004 1 1
Brugia malayi hypothetical protein 0.0021 0.0169 0.0169
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.004 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.004 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.004 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.004 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.004 1 1
Echinococcus granulosus FTZ F1 alpha 0.004 1 1
Brugia malayi nuclear receptor NHR-88 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.004 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.004 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0169 0.0169
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.004 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.0169 0.0169
Brugia malayi hypothetical protein 0.0021 0.0169 0.0169
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.004 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.004 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0169 0.0169
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0021 0.0169 0.0169
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.004 1 1
Onchocerca volvulus 0.004 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0169 0.0169
Schistosoma mansoni thyroid hormone receptor 0.004 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.004 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.004 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.004 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.004 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.004 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.004 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0021 0.0169 0.0169
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.004 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.004 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.004 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.004 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.004 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.004 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.004 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.004 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.3 nM Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay ChEMBL. 17439112
EC50 (functional) = 2.3 nM Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay ChEMBL. 17439112
Efficacy (functional) = 71 % Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay ChEMBL. 17439112
Efficacy (functional) = 71 % Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay ChEMBL. 17439112
Ki (binding) = 23 nM Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells ChEMBL. 17439112
Ki (binding) = 23 nM Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells ChEMBL. 17439112
Ki (binding) = 5400 nM Displacement of [3H]progesterone from human PRA ChEMBL. 17439112
Ki (binding) = 5400 nM Displacement of [3H]progesterone from human PRA ChEMBL. 17439112
Ki (binding) > 10000 nM Displacement of radiolabeled dexamethasone from human GR ChEMBL. 17439112
Ki (binding) > 10000 nM Displacement of radiolabeled aldosterone from human MR ChEMBL. 17439112
Ki (binding) > 10000 nM Displacement of radiolabeled dexamethasone from human GR ChEMBL. 17439112
Ki (binding) > 10000 nM Displacement of radiolabeled aldosterone from human MR ChEMBL. 17439112

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

1 literature reference was collected for this gene.

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