Detailed information for compound 409853

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.476 | Formula: C22H27N4O++
  • H donors: 1 H acceptors: 1 LogP: 4.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(Cc1ccc(cc1)/C=N\[NH2+]C1=CC=[N+]c2c1cc(OC)cc2)CC
  • InChi: 1S/C22H26N4O/c1-4-26(5-2)16-18-8-6-17(7-9-18)15-24-25-22-12-13-23-21-11-10-19(27-3)14-20(21)22/h6-15H,4-5,16H2,1-3H3,(H,23,25)/p+2/b24-15+
  • InChiKey: YFPSLMKMKOEZRO-BUVRLJJBSA-P  


Substructure search Similarity search

Network

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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) hypothetical protein 0.0025 0.0677 0.0873
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0.0677 0.0873
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0013 0.0072 0.0072
Echinococcus multilocularis neuroglian 0.0013 0.0041 0.0041
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0025 0.0677 0.0677
Brugia malayi steroid hormone receptor 0.0025 0.0677 0.0873
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0025 0.0677 0.0677
Brugia malayi ecdysteroid receptor 0.0025 0.0677 0.0873
Echinococcus multilocularis FTZ F1 alpha 0.0025 0.0677 0.0677
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0025 0.0677 0.0677
Brugia malayi Steroid receptor seven-up type 2 0.0025 0.0677 0.0873
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0025 0.0677 0.0677
Schistosoma mansoni RAR-like nuclear receptor 0.0025 0.0677 0.0677
Schistosoma mansoni nuclear hormone receptor 0.0025 0.0677 0.0677
Loa Loa (eye worm) hypothetical protein 0.0016 0.0209 0.0269
Schistosoma mansoni hypothetical protein 0.0209 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0025 0.0677 0.0873
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0.0677 0.0873
Onchocerca volvulus Bile acid receptor homolog 0.0025 0.0677 0.094
Loa Loa (eye worm) hypothetical protein 0.0013 0.0072 0.0093
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0209 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0025 0.0677 0.0873
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0.0677 0.0873
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0025 0.0677 0.0873
Trichomonas vaginalis conserved hypothetical protein 0.0209 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0209 1 0.5
Schistosoma mansoni nephrin 0.0013 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.0013 0.0072 0.0093
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0165 0.7751 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0025 0.0677 0.0873
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0025 0.0677 0.0873
Echinococcus multilocularis roundabout 2 0.0016 0.0209 0.0209
Echinococcus multilocularis thyroid hormone receptor alpha 0.0025 0.0677 0.0677
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0025 0.0677 0.0677
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0013 0.0072 0.0072
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0025 0.0677 0.0677
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0025 0.0677 0.0677
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0.0677 0.0873
Onchocerca volvulus 0.0025 0.0677 0.094
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0025 0.0677 0.0873
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0025 0.0677 0.094
Echinococcus granulosus FTZ F1 alpha 0.0025 0.0677 0.0677
Schistosoma mansoni thyroid hormone receptor 0.0025 0.0677 0.0677
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0209 1 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0025 0.0677 0.0677
Brugia malayi Nuclear hormone receptor-like 1 0.0013 0.0072 0.0093
Loa Loa (eye worm) hypothetical protein 0.0025 0.0677 0.0873
Schistosoma mansoni coup transcription factor 0.0025 0.0677 0.0677
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0025 0.0677 0.0873
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0025 0.0677 0.0873
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0209 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0025 0.0677 0.0873
Brugia malayi Immunoglobulin I-set domain containing protein 0.0165 0.7751 1
Giardia lamblia Rrm3p helicase 0.0209 1 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0025 0.0677 0.0677
Entamoeba histolytica DNA repair and recombination protein, putative 0.0209 1 0.5
Echinococcus granulosus twitchin 0.0013 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.0013 0.0072 0.0093
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0025 0.0677 0.0677
Loa Loa (eye worm) hypothetical protein 0.0013 0.0072 0.0093
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0.0677 0.0873
Brugia malayi Nuclear hormone receptor-like 1 0.0013 0.0072 0.0093
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0013 0.0072 0.0093
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0209 1 0.5
Schistosoma mansoni cell adhesion molecule 0.0013 0.0077 0.0077
Loa Loa (eye worm) hypothetical protein 0.0013 0.0077 0.01
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0209 1 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0025 0.0677 0.0677
Brugia malayi nuclear hormone receptor 0.0025 0.0677 0.0873
Loa Loa (eye worm) hypothetical protein 0.0013 0.0072 0.0093
Brugia malayi photoreceptor-specific nuclear receptor 0.0025 0.0677 0.0873
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0013 0.0072 0.0072
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0025 0.0677 0.0677
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0025 0.0677 0.0873
Loa Loa (eye worm) hypothetical protein 0.0025 0.0677 0.0873
Brugia malayi hypothetical protein 0.0013 0.0072 0.0093
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0209 1 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0025 0.0677 0.0677
Loa Loa (eye worm) hypothetical protein 0.0025 0.0677 0.0873
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0013 0.0077 0.0077
Echinococcus granulosus neuroglian 0.0013 0.0041 0.0041
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0025 0.0677 0.0873
Onchocerca volvulus Tyrosine kinase homolog 0.0154 0.72 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0025 0.0677 0.0873
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0025 0.0677 0.0873
Entamoeba histolytica hypothetical protein, conserved 0.0209 1 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0025 0.0677 0.094
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0025 0.0677 0.0873
Brugia malayi nuclear receptor NHR-88 0.0025 0.0677 0.0873
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0025 0.0677 0.0677
Loa Loa (eye worm) hypothetical protein 0.0025 0.0677 0.0873
Loa Loa (eye worm) hypothetical protein 0.0025 0.0677 0.0873
Loa Loa (eye worm) steroid hormone receptor 0.0025 0.0677 0.0873
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0025 0.0677 0.0677
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0209 1 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0025 0.0677 0.0873
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0.0677 0.0873
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0025 0.0677 0.0677
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0025 0.0677 0.0677
Echinococcus granulosus roundabout 2 0.0016 0.0209 0.0209
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0013 0.0072 0.0072
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0025 0.0677 0.0677
Loa Loa (eye worm) hypothetical protein 0.0025 0.0677 0.0873
Loa Loa (eye worm) hypothetical protein 0.0016 0.0209 0.0269
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0025 0.0677 0.0677
Brugia malayi hypothetical protein 0.0013 0.0072 0.0093
Echinococcus granulosus ecdysone induced protein 78C 0.0025 0.0677 0.0677
Onchocerca volvulus 0.015 0.7022 0.9753
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0025 0.0677 0.0677
Schistosoma mansoni thyroid hormone receptor 0.0025 0.0677 0.0677
Schistosoma mansoni retinoic acid receptor RXR 0.0025 0.0677 0.0677
Brugia malayi nuclear receptor RXR 0.0013 0.0072 0.0093
Loa Loa (eye worm) hypothetical protein 0.0025 0.0677 0.0873
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0025 0.0677 0.0677

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 11 nM Antimalarial activity against CQ-sensitive Plasmodium falciparum 3D7 ChEMBL. 16890433
IC50 (functional) = 39.2 nM Antimalarial activity against CQ-sensitive Plasmodium falciparum D10 ChEMBL. 16890433
IC50 (functional) = 55.1 nM Antimalarial activity against CQ-resistant Plasmodium falciparum K1 ChEMBL. 16890433
IC50 (functional) = 79 nM Antimalarial activity against CQ-resistant Plasmodium falciparum W2 ChEMBL. 16890433

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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