Detailed information for compound 1593361

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 617.654 | Formula: C36H34F3NO5
  • H donors: 1 H acceptors: 1 LogP: 10.16 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1cc2c(cc1OCCOc1ccccc1)[nH]c(c(c2=O)c1ccc(cc1C)Oc1ccc(cc1)OC(F)(F)F)C
  • InChi: 1S/C36H34F3NO5/c1-4-5-9-25-21-31-32(22-33(25)43-19-18-42-26-10-7-6-8-11-26)40-24(3)34(35(31)41)30-17-16-29(20-23(30)2)44-27-12-14-28(15-13-27)45-36(37,38)39/h6-8,10-17,20-22H,4-5,9,18-19H2,1-3H3,(H,40,41)
  • InChiKey: CWTUVOPSTOIMQO-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
Brugia malayi Peroxidasin 0.0226 0.8081 0.9687
Brugia malayi hypothetical protein 0.0167 0.5057 0.6062
Onchocerca volvulus Peroxidase homolog 0.0226 0.8081 0.6118
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687
Echinococcus granulosus geminin 0.0188 0.6115 0.7566
Onchocerca volvulus 0.0226 0.8081 0.6118
Brugia malayi Animal haem peroxidase family protein 0.0226 0.8081 0.9687
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687
Brugia malayi Animal haem peroxidase family protein 0.0226 0.8081 0.9687
Loa Loa (eye worm) blistered cuticle protein 3 0.0226 0.8081 0.9687
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687
Echinococcus granulosus peroxidasin 0.0226 0.8081 1
Onchocerca volvulus Dual oxidase homolog 0.0226 0.8081 0.6118
Brugia malayi hypothetical protein 0.0226 0.8081 0.9687
Brugia malayi Animal haem peroxidase family protein 0.0226 0.8081 0.9687
Schistosoma mansoni peroxidasin 0.0226 0.8081 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0231 0.8343 1
Onchocerca volvulus Peroxidasin homolog 0.0226 0.8081 0.6118
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687
Brugia malayi Animal haem peroxidase family protein 0.0226 0.8081 0.9687
Onchocerca volvulus 0.0226 0.8081 0.6118
Loa Loa (eye worm) animal heme peroxidase 0.0226 0.8081 0.9687
Trichomonas vaginalis set domain proteins, putative 0.0262 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687
Onchocerca volvulus Peroxidasin homolog 0.0226 0.8081 0.6118
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687
Brugia malayi Animal haem peroxidase family protein 0.0226 0.8081 0.9687
Echinococcus multilocularis peroxidasin 0.0226 0.8081 1
Brugia malayi Pre-SET motif family protein 0.0231 0.8343 1
Loa Loa (eye worm) animal heme peroxidase 0.0226 0.8081 0.9687
Schistosoma mansoni hypothetical protein 0.0188 0.6115 0.7566
Brugia malayi Blistered cuticle protein 3 0.0226 0.8081 0.9687
Loa Loa (eye worm) animal heme peroxidase 0.0226 0.8081 0.9687
Onchocerca volvulus Peroxidase homolog 0.0226 0.8081 0.6118
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687
Loa Loa (eye worm) animal heme peroxidase 0.0226 0.8081 0.9687
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687
Schistosoma mansoni peroxidasin 0.0226 0.8081 1
Onchocerca volvulus Chorion peroxidase homolog 0.0226 0.8081 0.6118
Onchocerca volvulus 0.0226 0.8081 0.6118
Echinococcus multilocularis geminin 0.0188 0.6115 0.7566
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687
Schistosoma mansoni hypothetical protein 0.0188 0.6115 0.7566
Loa Loa (eye worm) hypothetical protein 0.0167 0.5057 0.6062
Loa Loa (eye worm) hypothetical protein 0.0226 0.8081 0.9687

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 58.5 nM Antimalarial activity against chloroquine-, pyrimethamine-resistant ring stage Plasmodium falciparum W2 infected in human A positive erythrocytes after 72 hrs by SYBR green 1-based fluorescence assay ChEMBL. 22111907
EC50 (functional) = 475 nM Antimalarial activity against chloroquine-, mefloquine-, pyrimethamine-,atovaquone-resistant ring stage Plasmodium falciparum TM90-C2B infected in human A positive erythrocytes after 72 hrs by SYBR green 1-based fluorescence assay ChEMBL. 22111907
EC50 (ADMET) = 16 uM Antiproliferative against mouse J774 cells after 72 hrs by Cell titer assay ChEMBL. 22111907
Ratio EC50 (functional) = 8.12 Resistance ratio, ratio of EC50 for chloroquine-, mefloquine, pyrimethamine-,atovaquone-resistant ring stage Plasmodium falciparum TM90-C2B to EC50 for chloroquine-, pyrimethamine-resistant Plasmodium falciparum W2 ChEMBL. 22111907

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 22111907
Mus musculus ChEMBL23 22111907

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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