Detailed information for compound 1660804

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.575 | Formula: C25H27F2N5O4S
  • H donors: 0 H acceptors: 4 LogP: 2.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1cc(F)cc(c1)n1ncc(c(c1=O)OC1CCCC1)N1CCN(CC1)S(=O)(=O)Cc1ccncc1
  • InChi: 1S/C25H27F2N5O4S/c26-19-13-20(27)15-21(14-19)32-25(33)24(36-22-3-1-2-4-22)23(16-29-32)30-9-11-31(12-10-30)37(34,35)17-18-5-7-28-8-6-18/h5-8,13-16,22H,1-4,9-12,17H2
  • InChiKey: IFUDCJWCTMHFHL-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Candida albicans beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans C terminus of glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans C terminus of glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans similar to S. cerevisiae FKS3 (YMR306W) 1,3-beta glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans N terminus of glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Neospora caninum hypothetical protein Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans N terminus of glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Toxoplasma gondii 1,3-beta-glucan synthase component protein Get druggable targets OG5_127693 All targets in OG5_127693

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-14 0.0166 0.4247 0.4523
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0166 0.4247 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.4247 0.4523
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0166 0.4247 0.4247
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0166 0.4247 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0166 0.4247 0.4523
Brugia malayi Nuclear hormone receptor-like 1 0.0166 0.4247 0.4523
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0166 0.4247 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0166 0.4247 0.4523
Loa Loa (eye worm) hypothetical protein 0.0166 0.4247 0.4523
Echinococcus granulosus ecdysone induced protein 78C 0.0166 0.4247 0.4247
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0166 0.4247 0.4523
Schistosoma mansoni RAR-like nuclear receptor 0.0166 0.4247 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0166 0.4247 1
Schistosoma mansoni coup transcription factor 0.0166 0.4247 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0088 0.0455 0.0455
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0166 0.4247 0.4247
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0256 0.863 0.5
Brugia malayi hypothetical protein 0.0088 0.0455 0.0484
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0166 0.4247 0.4523
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0166 0.4247 0.4247
Schistosoma mansoni thyroid hormone receptor 0.0166 0.4247 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0166 0.4247 0.4523
Brugia malayi Nuclear hormone receptor-like 1 0.0088 0.0455 0.0484
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0088 0.0455 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0166 0.4247 0.4523
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0166 0.4247 0.4247
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0166 0.4247 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0166 0.4247 0.4523
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0088 0.0455 0.1071
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0166 0.4247 0.4523
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0166 0.4247 0.4247
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0166 0.4247 0.4247
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0166 0.4247 0.4247
Echinococcus granulosus thyroid hormone receptor alpha 0.0184 0.5142 0.5142
Onchocerca volvulus Bile acid receptor homolog 0.0166 0.4247 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0455 0.0484
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0166 0.4247 0.4523
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0088 0.0455 0.0484
Schistosoma mansoni retinoic acid receptor RXR 0.0166 0.4247 1
Echinococcus multilocularis FTZ F1 alpha 0.0166 0.4247 0.4247
Loa Loa (eye worm) hypothetical protein 0.0088 0.0455 0.0484
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0166 0.4247 0.4523
Loa Loa (eye worm) hypothetical protein 0.0166 0.4247 0.4523
Onchocerca volvulus Protein ultraspiracle homolog 0.0166 0.4247 1
Schistosoma mansoni thyroid hormone receptor 0.0166 0.4247 1
Brugia malayi ecdysteroid receptor 0.0166 0.4247 0.4523
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0166 0.4247 0.4523
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0166 0.4247 0.4523
Brugia malayi hypothetical protein 0.0088 0.0455 0.0484
Loa Loa (eye worm) hypothetical protein 0.0166 0.4247 0.4523
Echinococcus granulosus FTZ F1 alpha 0.0166 0.4247 0.4247
Loa Loa (eye worm) hypothetical protein 0.0166 0.4247 0.4523
Loa Loa (eye worm) hypothetical protein 0.0088 0.0455 0.0484
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0166 0.4247 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0166 0.4247 0.4523
Loa Loa (eye worm) hypothetical protein 0.0166 0.4247 0.4523
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0166 0.4247 0.4523
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0166 0.4247 0.4247
Loa Loa (eye worm) hypothetical protein 0.0166 0.4247 0.4523
Echinococcus multilocularis tumor protein p63 0.0284 1 1
Brugia malayi nuclear hormone receptor 0.0166 0.4247 0.4523
Brugia malayi steroid hormone receptor 0.0272 0.9389 1
Brugia malayi nuclear receptor RXR 0.0088 0.0455 0.0484
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0166 0.4247 0.4247
Brugia malayi Steroid receptor seven-up type 2 0.0166 0.4247 0.4523
Loa Loa (eye worm) steroid hormone receptor 0.0272 0.9389 1
Schistosoma mansoni nuclear hormone receptor 0.0166 0.4247 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0166 0.4247 0.4247
Brugia malayi Nuclear hormone receptor-like 1 0.0088 0.0455 0.0484
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0166 0.4247 0.4523
Loa Loa (eye worm) hypothetical protein 0.0166 0.4247 0.4523
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0088 0.0455 0.0455
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0166 0.4247 0.4523
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0166 0.4247 0.4523
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0166 0.4247 0.4523
Onchocerca volvulus 0.0166 0.4247 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0166 0.4247 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0166 0.4247 0.4247
Brugia malayi photoreceptor-specific nuclear receptor 0.0166 0.4247 0.4523
Loa Loa (eye worm) hypothetical protein 0.0088 0.0455 0.0484
Brugia malayi nuclear receptor NHR-88 0.0166 0.4247 0.4523
Loa Loa (eye worm) hypothetical protein 0.0088 0.0455 0.0484
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0166 0.4247 0.4247
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0166 0.4247 0.4523
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0166 0.4247 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0166 0.4247 0.4247
Echinococcus multilocularis ecdysone induced protein 78C 0.0166 0.4247 0.4247
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0166 0.4247 0.4247

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.3 ug ml-1 Inhibition of 1,3-beta-D-glucan synthase in Candida albicans BWP17 membranes ChEMBL. 22818082
MIC100 (functional) = 3.1 ug ml-1 Antifungal activity against Candida albicans C693 by broth dilution method ChEMBL. 22818082

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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