Detailed information for compound 1525060

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.42 | Formula: C22H21N3O3
  • H donors: 0 H acceptors: 2 LogP: 3.12 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCCn1c(=O)c2cc3OCOc3cc2c2c1c1cccnc1cc2)C
  • InChi: 1S/C22H21N3O3/c1-24(2)9-4-10-25-21-14(6-7-18-15(21)5-3-8-23-18)16-11-19-20(28-13-27-19)12-17(16)22(25)26/h3,5-8,11-12H,4,9-10,13H2,1-2H3
  • InChiKey: NQFWYLFYNKTPHY-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0026 0.1837 1
Schistosoma mansoni RAR-like nuclear receptor 0.0026 0.1837 0.5041
Loa Loa (eye worm) hypothetical protein 0.0026 0.1837 1
Brugia malayi steroid hormone receptor 0.0026 0.1837 0.5041
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0026 0.1837 0.5041
Loa Loa (eye worm) hypothetical protein 0.0026 0.1837 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0026 0.1837 0.5041
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0026 0.1837 0.1837
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0077 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0026 0.1837 0.1837
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0026 0.1837 0.5041
Loa Loa (eye worm) hypothetical protein 0.0026 0.1837 1
Onchocerca volvulus 0.0026 0.1837 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0026 0.1837 0.5041
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0026 0.1837 0.5041
Onchocerca volvulus Bile acid receptor homolog 0.0026 0.1837 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.3645 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0026 0.1837 0.5041
Brugia malayi nuclear receptor NHR-88 0.0026 0.1837 0.5041
Schistosoma mansoni nuclear hormone receptor 0.0026 0.1837 0.5041
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0026 0.1837 0.1837
Echinococcus granulosus FTZ F1 alpha 0.0026 0.1837 0.1837
Onchocerca volvulus Protein ultraspiracle homolog 0.0026 0.1837 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0026 0.1837 0.1837
Schistosoma mansoni thyroid hormone receptor 0.0026 0.1837 0.5041
Brugia malayi ecdysteroid receptor 0.0026 0.1837 0.5041
Echinococcus multilocularis Ankyrin 0.0015 0.0021 0.0021
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0026 0.1837 0.5041
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0026 0.1837 0.1837
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0026 0.1837 0.5041
Entamoeba histolytica hypothetical protein 0.0038 0.3645 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.3645 0.3645
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0026 0.1837 1
Loa Loa (eye worm) steroid hormone receptor 0.0026 0.1837 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0026 0.1837 0.1837
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0015 0.0021 0.0057
Echinococcus granulosus ecdysone induced protein 78C 0.0026 0.1837 0.1837
Brugia malayi hypothetical protein 0.0038 0.3645 1
Schistosoma mansoni hypothetical protein 0.0038 0.3645 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0026 0.1837 0.5041
Schistosoma mansoni coup transcription factor 0.0026 0.1837 0.5041
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0026 0.1837 0.1837
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0026 0.1837 0.5041
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0026 0.1837 0.5041
Brugia malayi nuclear hormone receptor 0.0026 0.1837 0.5041
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0026 0.1837 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0026 0.1837 1
Schistosoma mansoni thyroid hormone receptor 0.0026 0.1837 0.5041
Echinococcus multilocularis thyroid hormone receptor alpha 0.0026 0.1837 0.1837
Echinococcus multilocularis ecdysone induced protein 78C 0.0026 0.1837 0.1837
Loa Loa (eye worm) hypothetical protein 0.0026 0.1837 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0026 0.1837 0.1837
Entamoeba histolytica hypothetical protein 0.0038 0.3645 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.1837 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.1837 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0026 0.1837 0.5041
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0026 0.1837 0.1837
Echinococcus granulosus Ankyrin 0.0015 0.0021 0.0021
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0026 0.1837 0.1837
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0026 0.1837 0.5041
Brugia malayi photoreceptor-specific nuclear receptor 0.0026 0.1837 0.5041
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0026 0.1837 0.5041
Loa Loa (eye worm) hypothetical protein 0.0026 0.1837 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0026 0.1837 0.1837
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0026 0.1837 0.5041
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0026 0.1837 0.5041
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0026 0.1837 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0026 0.1837 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.1837 1
Echinococcus multilocularis FTZ F1 alpha 0.0026 0.1837 0.1837
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.3645 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0026 0.1837 0.5041
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0026 0.1837 0.1837
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0026 0.1837 0.5041
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0026 0.1837 0.1837
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0026 0.1837 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0026 0.1837 0.5041
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0026 0.1837 0.5041
Brugia malayi Nuclear hormone receptor-like 1 0.0026 0.1837 0.5041
Schistosoma mansoni retinoic acid receptor RXR 0.0026 0.1837 0.5041
Entamoeba histolytica hypothetical protein 0.0038 0.3645 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0026 0.1837 0.5041
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.3645 0.3645
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0026 0.1837 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.23 uM Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay ChEMBL. 21435753
Inhibition (binding) Inhibition of human recombinant topoisomerase 1 assessed as cleavage of 117-mer DNA fragment at 20 to 50 uM using ethidium bromide staining by agarose gel electrophoresis analysis ChEMBL. 21435753
Inhibition (binding) Inhibition of camptothecin-induced poisoning effect of human topoisomerase 1 assessed as suppression of CPT-induced 117 bp DNA cleavage by SDS-PAGE analysis ChEMBL. 21435753

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21435753

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.