Detailed information for compound 951215

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 300.74 | Formula: C16H13ClN2O2
  • H donors: 1 H acceptors: 2 LogP: 3.1 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2[nH]c(C)c(c(=O)c2cc1Cl)c1ccncc1
  • InChi: 1S/C16H13ClN2O2/c1-9-15(10-3-5-18-6-4-10)16(20)11-7-12(17)14(21-2)8-13(11)19-9/h3-8H,1-2H3,(H,19,20)
  • InChiKey: GFYVVCICCQRFSC-UHFFFAOYSA-N  


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
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.00942665 0 0.5
Brugia malayi ecdysteroid receptor 0.0781839 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0094 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0094 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0094 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.00942665 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00942665 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0094 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.00942665 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0094 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.00942665 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0094 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0094 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0094 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.00942665 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.00942665 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0094 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00942665 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.00942665 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.00942665 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0781839 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.00942665 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.00942665 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.00942665 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.00942665 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0094 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0094 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0094 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0094 0 0.5
Schistosoma mansoni coup transcription factor 0.00942665 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0094 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0094 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0892 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.00942665 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00942665 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.00942665 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.00942665 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.00942665 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0094 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.00942665 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.00942665 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0094 0 0.5
Schistosoma mansoni coup transcription factor 0.0094 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.00942665 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0094 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0892 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.00942665 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0094 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0094 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0094 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00942665 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0094 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.00942665 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0094 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0094 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0094 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.00942665 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.00942665 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.00942665 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0781839 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0094 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.00942665 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.00942665 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0094 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0094 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0094 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0094 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 15 microL/min/mg Intrinsic clearance in human liver microsomes at 1 uM by LC-MS analysis ChEMBL. 25148516
EC50 (functional) = 128 nM Antimalarial activity against multi-drug-resistant Plasmodium falciparum W2 infected in human type A+ erythrocytes assessed as growth inhibition after 72 hrs by SYBR Green I assay ChEMBL. 25148516
EC50 (ADMET) > 33.3 uM Cytotoxicity against mouse J774 cells after 72 hrs by CellTiter 96 assay ChEMBL. 25148516

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 25148516

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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