Detailed information for compound 1784080

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.433 | Formula: C22H22N4O6
  • H donors: 1 H acceptors: 3 LogP: 2.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)c1ncoc1c1ccc(c2c1n(cn2)CC(=O)N)OC
  • InChi: 1S/C22H22N4O6/c1-28-14-6-5-13(20-19(14)24-10-26(20)9-17(23)27)21-18(25-11-32-21)12-7-15(29-2)22(31-4)16(8-12)30-3/h5-8,10-11H,9H2,1-4H3,(H2,23,27)
  • InChiKey: DEWHVBLDWICICP-UHFFFAOYSA-N  

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
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0016 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0016 0 0.5
Entamoeba histolytica Ras family GTPase 0.0066 1 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0016 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0016 0 0.5
Echinococcus granulosus ras gtpase 0.0066 1 1
Echinococcus multilocularis ras gtpase 0.0066 1 1
Trichomonas vaginalis dexras1, putative 0.0066 1 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0016 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0016 0 0.5
Trichomonas vaginalis rap1 and, putative 0.0066 1 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0016 0 0.5
Entamoeba histolytica ras-1, putative 0.0066 1 0.5
Schistosoma mansoni coup transcription factor 0.0016 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0016 0 0.5
Trichomonas vaginalis GTP-binding protein rit, putative 0.0066 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0016 0 0.5
Loa Loa (eye worm) Ras protein let-60 0.0066 1 1
Entamoeba histolytica Ras family GTPase 0.0066 1 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0016 0 0.5
Trichomonas vaginalis rheb, putative 0.0066 1 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0016 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 1 1
Trichomonas vaginalis ras-dva small GTPase, putative 0.0066 1 0.5
Trichomonas vaginalis ral, putative 0.0066 1 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0016 0 0.5
Onchocerca volvulus 0.0016 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0016 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0016 0 0.5
Brugia malayi Ras-related protein R-Ras2 0.0066 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1390 nM Cytotoxicity against human BxPC3 cells assessed as growth inhibition after 72 hrs by MTT assay ChEMBL. 23981529

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23981529

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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