Detailed information for compound 1831018

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.399 | Formula: C21H22F3NO4
  • H donors: 0 H acceptors: 1 LogP: 4.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1C1CCCC(=O)N1Cc1ccc(cc1)OC(F)(F)F)OC
  • InChi: 1S/C21H22F3NO4/c1-27-17-6-4-7-18(28-2)20(17)16-5-3-8-19(26)25(16)13-14-9-11-15(12-10-14)29-21(22,23)24/h4,6-7,9-12,16H,3,5,8,13H2,1-2H3
  • InChiKey: XYEYHPJZKJCLOW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hypocretin (orexin) receptor 2 Starlite/ChEMBL References
Homo sapiens hypocretin (orexin) receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis G protein coupled receptor 139 Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus granulosus neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma mansoni neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus sex peptide receptor hypocretin (orexin) receptor 1 425 aa 350 aa 23.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0186 0.0398 0.0632
Schistosoma mansoni nuclear hormone receptor 0.0395 0.6143 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0186 0.0398 0.0632
Echinococcus granulosus Nuclear hormone receptor HR96 0.0186 0.0398 0.0632
Loa Loa (eye worm) hypothetical protein 0.0395 0.6143 0.5983
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0395 0.6143 0.5983
Onchocerca volvulus 0.0395 0.6143 1
Schistosoma mansoni nuclear receptor nhr-48 0.0186 0.0398 0.0632
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0395 0.6143 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0395 0.6143 0.5983
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0395 0.6143 0.5983
Brugia malayi hypothetical protein 0.0208 0.1013 0.0641
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0395 0.6143 0.5983
Echinococcus multilocularis nuclear receptor nhr 48 0.0186 0.0398 0.0632
Schistosoma mansoni nuclear hormone receptor 0.0186 0.0398 0.0632
Loa Loa (eye worm) hypothetical protein 0.0395 0.6143 0.5983
Echinococcus granulosus ecdysone induced protein 78C 0.0395 0.6143 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0395 0.6143 1
Brugia malayi Steroid receptor seven-up type 2 0.0395 0.6143 0.5983
Echinococcus multilocularis ecdysone induced protein 78C 0.0395 0.6143 1
Loa Loa (eye worm) hypothetical protein 0.0395 0.6143 0.5983
Loa Loa (eye worm) hypothetical protein 0.0395 0.6143 0.5983
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0395 0.6143 0.5983
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0395 0.6143 1
Schistosoma mansoni nuclear hormone receptor 0.0186 0.0398 0.0632
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0395 0.6143 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0208 0.1013 0.1635
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0208 0.1013 0.1635
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0395 0.6143 0.5983
Loa Loa (eye worm) hypothetical protein 0.0395 0.6143 0.5983
Brugia malayi steroid hormone receptor 0.0395 0.6143 0.5983
Echinococcus granulosus nuclear receptor nhr 48 0.0186 0.0398 0.0632
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0186 0.0398 0.0632
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0395 0.6143 0.5983
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0186 0.0398 0.0632
Schistosoma mansoni RAR-like nuclear receptor 0.0395 0.6143 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0395 0.6143 0.5983
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0395 0.6143 0.5983
Brugia malayi hypothetical protein 0.0208 0.1013 0.0641
Schistosoma mansoni coup transcription factor 0.0395 0.6143 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0186 0.0398 0.0632
Onchocerca volvulus 0.0186 0.0398 0.0648
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0395 0.6143 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0395 0.6143 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0395 0.6143 0.5983
Onchocerca volvulus 0.0186 0.0398 0.0648
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0186 0.0398 0.0648
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0395 0.6143 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0186 0.0398 0.0648
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0395 0.6143 0.5983
Brugia malayi Nuclear hormone receptor-like 1 0.0208 0.1013 0.0641
Loa Loa (eye worm) hypothetical protein 0.0395 0.6143 0.5983
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0535 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0186 0.0398 0.0632
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0395 0.6143 1
Schistosoma mansoni retinoic acid receptor RXR 0.0395 0.6143 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0395 0.6143 1
Schistosoma mansoni nuclear receptor 0.0186 0.0398 0.0632
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0395 0.6143 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0395 0.6143 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0208 0.1013 0.0641
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0395 0.6143 0.5983
Echinococcus granulosus thyroid hormone receptor alpha 0.0186 0.0398 0.0632
Brugia malayi nuclear receptor NHR-88 0.0395 0.6143 0.5983
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0395 0.6143 0.5983
Schistosoma mansoni steroid hormone receptor ad4bp 0.0395 0.6143 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0186 0.0398 0.0632
Onchocerca volvulus Bile acid receptor homolog 0.0395 0.6143 1
Brugia malayi nuclear receptor RXR 0.0208 0.1013 0.0641
Loa Loa (eye worm) hypothetical protein 0.0395 0.6143 0.5983
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0395 0.6143 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0186 0.0398 0.0632
Brugia malayi ecdysteroid receptor 0.0395 0.6143 0.5983
Brugia malayi Nuclear hormone receptor-like 1 0.0208 0.1013 0.0641
Schistosoma mansoni zinc finger protein 0.0186 0.0398 0.0632
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0395 0.6143 0.5983
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0395 0.6143 0.5983
Brugia malayi photoreceptor-specific nuclear receptor 0.0395 0.6143 0.5983
Loa Loa (eye worm) hypothetical protein 0.0208 0.1013 0.0641
Echinococcus granulosus FTZ F1 alpha 0.0395 0.6143 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0395 0.6143 0.5983
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0395 0.6143 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0395 0.6143 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0395 0.6143 0.5983
Schistosoma mansoni thyroid hormone receptor 0.0395 0.6143 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0395 0.6143 1
Brugia malayi nuclear hormone receptor 0.0395 0.6143 0.5983
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0395 0.6143 0.5983
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0395 0.6143 1
Brugia malayi Nuclear hormone receptor-like 1 0.0395 0.6143 0.5983
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0186 0.0398 0.0632
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0395 0.6143 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0395 0.6143 1
Onchocerca volvulus 0.0172 0.001 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0395 0.6143 0.5983
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0395 0.6143 1
Schistosoma mansoni nuclear receptor 0.0186 0.0398 0.0632
Loa Loa (eye worm) hypothetical protein 0.0395 0.6143 0.5983
Loa Loa (eye worm) hypothetical protein 0.0208 0.1013 0.0641
Loa Loa (eye worm) steroid hormone receptor 0.0395 0.6143 0.5983
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0208 0.1013 0.1635
Schistosoma mansoni thyroid hormone receptor 0.0395 0.6143 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.1013 0.0641
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0186 0.0398 0.0632
Echinococcus multilocularis FTZ F1 alpha 0.0395 0.6143 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0395 0.6143 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0395 0.6143 0.5983
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0395 0.6143 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.1013 0.0641
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0395 0.6143 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0208 0.1013 0.1635
Loa Loa (eye worm) hypothetical protein 0.0208 0.1013 0.0641

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) > 1250 uL/min.mg Intrinsic clearance in human liver microsomes at 1 uM ChEMBL. 24447850
IC50 (binding) = 22 nM In Vitro Assay BINDINGDB. No reference
IC50 (functional) = 25 nM Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay ChEMBL. 24447850
IC50 (binding) = 259 nM In Vitro Assay BINDINGDB. No reference
IC50 (functional) = 284 nM Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay ChEMBL. 24447850

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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