Detailed information for compound 319760

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 575.576 | Formula: C27H20F3NO6S2
  • H donors: 1 H acceptors: 3 LogP: 6.68 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CN1C(=S)S/C(=C/c2ccc(c(c2)OCc2ccc(cc2)OC(F)(F)F)OCc2ccccc2)/C1=O
  • InChi: 1S/C27H20F3NO6S2/c28-27(29,30)37-20-9-6-18(7-10-20)16-36-22-12-19(8-11-21(22)35-15-17-4-2-1-3-5-17)13-23-25(34)31(14-24(32)33)26(38)39-23/h1-13H,14-16H2,(H,32,33)/b23-13+
  • InChiKey: SNOCVPNPILKPFE-YDZHTSKRSA-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 similar to dolichyl-P-mannose:protein mannosyltransferase involved in mannosylation of serine and threonine residues Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Candida albicans similar to dolichyl-P-mannose:protein mannosyltransferase involved in mannosylation of serine and threonine residues Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis mannosyltransferase 1, putative Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis mannosyltransferase 1, putative Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis mannosyltransferase 1, putative Get druggable targets OG5_131422 All targets in OG5_131422
Candida albicans similar to dolichyl-P-mannose:protein mannosyltransferase involved in mannosylation of serine and threonine residues Get druggable targets OG5_131422 All targets in OG5_131422
Candida albicans hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422

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 multilocularis G-protein coupled receptor, putative 0.018 1 1
Echinococcus granulosus neuropeptide receptor 0.018 1 1
Echinococcus granulosus 7TM GPCR rhodopsin 0.018 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.018 1 1
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.018 1 1
Brugia malayi G-protein coupled receptor 0.018 1 1
Echinococcus granulosus neuropeptide Y receptor 0.018 1 1
Brugia malayi G protein-coupled receptor F59B2.13 0.018 1 1
Schistosoma mansoni amine GPCR 0.018 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.3609 1
Schistosoma mansoni amine GPCR 0.018 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.018 1 1
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.018 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.018 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.018 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.018 1 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.018 1 1
Brugia malayi sulfakinin receptor protein 0.018 1 1
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.018 1 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.018 1 1
Schistosoma mansoni amine GPCR 0.018 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.018 1 1
Brugia malayi hypothetical protein 0.018 1 1
Echinococcus granulosus neuropeptide s receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.018 1 1
Echinococcus multilocularis serotonin receptor 0.018 1 1
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Brugia malayi Dopamine receptor 0.018 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.3609 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Schistosoma mansoni hypothetical protein 0.018 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.018 1 1
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.018 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Onchocerca volvulus 0.018 1 1
Schistosoma mansoni hypothetical protein 0.018 1 1
Schistosoma mansoni biogenic amine receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.018 1 1
Echinococcus granulosus serotonin receptor 0.018 1 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.018 1 1
Echinococcus multilocularis orexin receptor type 2 0.018 1 1
Brugia malayi RE15519p 0.018 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.018 1 1
Echinococcus granulosus allatostatin A receptor 0.018 1 1
Brugia malayi hypothetical protein 0.018 1 1
Schistosoma mansoni opsin-like receptor 0.018 1 1
Schistosoma mansoni neuropeptide receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus neuropeptide FF receptor 2 0.018 1 1
Onchocerca volvulus 0.018 1 1
Schistosoma mansoni neuropeptide receptor 0.018 1 1
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.018 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Brugia malayi AKH receptor 0.018 1 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.018 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.018 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.018 1 1
Schistosoma mansoni neuropeptide receptor 0.018 1 1
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.018 1 1
Echinococcus multilocularis somatostatin receptor 0.018 1 1
Onchocerca volvulus 0.018 1 1
Onchocerca volvulus 0.018 1 1
Schistosoma mansoni myosin xvIII 0.018 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.018 1 1
Brugia malayi Serotonin receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.018 1 1
Echinococcus granulosus thyrotropin releasing hormone receptor 0.018 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.018 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.018 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.018 1 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.018 1 1
Echinococcus granulosus dro:myosuppressin receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.018 1 1
Schistosoma mansoni hypothetical protein 0.018 1 1
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.018 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.018 1 1
Onchocerca volvulus 0.018 1 1
Brugia malayi hypothetical protein 0.018 1 1
Echinococcus multilocularis neuropeptide FF receptor 2 0.018 1 1
Onchocerca volvulus 0.018 1 1
Brugia malayi G-protein coupled receptor 0.018 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.018 1 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.018 1 1
Onchocerca volvulus 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis neuropeptide s receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Brugia malayi hypothetical protein 0.018 1 1
Echinococcus granulosus neuropeptides capa receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Schistosoma mansoni hypothetical protein 0.018 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.018 1 1
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus hypothetical protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis allatostatin A receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.018 1 1
Brugia malayi hypothetical protein 0.018 1 1
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 0.3609 1
Schistosoma mansoni opsin-like receptor 0.018 1 1
Echinococcus granulosus g protein coupled receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Brugia malayi putative neuropeptide receptor 0.018 1 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Schistosoma mansoni opsin-like receptor 0.018 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.018 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.3609 1
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Onchocerca volvulus 0.018 1 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.018 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.018 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus orexin receptor type 2 0.018 1 1
Echinococcus multilocularis g-protein coupled receptor 0.018 1 1
Onchocerca volvulus 0.018 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.018 1 1
Brugia malayi Dopamine receptor protein 2 0.018 1 1
Schistosoma mansoni biogenic amine receptor 0.018 1 1
Echinococcus granulosus g protein coupled receptor 0.018 1 1
Echinococcus granulosus neuropeptide Y receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.018 1 1
Onchocerca volvulus 0.018 1 1
Echinococcus multilocularis neuropeptide receptor 0.018 1 1
Schistosoma mansoni histamine h1 receptor 0.018 1 1
Onchocerca volvulus 0.018 1 1
Entamoeba histolytica MIR domain protein 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Brugia malayi neuropeptide F receptor 0.018 1 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.018 1 1
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.018 1 1
Brugia malayi hypothetical protein 0.018 1 1
Echinococcus granulosus neuropeptide receptor A26 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.018 1 1
Loa Loa (eye worm) TYRA-2 protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus fmrfamide receptor 0.018 1 1
Brugia malayi ORL1-like opioid receptor 0.018 1 1
Echinococcus multilocularis neuropeptide receptor 0.018 1 1
Brugia malayi G protein-coupled receptor 0.018 1 1
Onchocerca volvulus 0.018 1 1
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.018 1 1
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.018 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.018 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.3609 1
Echinococcus multilocularis G protein coupled receptor 139 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Brugia malayi hypothetical protein 0.018 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.018 1 1
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.018 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.018 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis sex peptide receptor 0.018 1 1
Brugia malayi Tachykinin-like peptides receptor 99D 0.018 1 1
Schistosoma mansoni adenoreceptor 0.018 1 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.018 1 1
Echinococcus granulosus G protein coupled receptor 139 0.018 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.018 1 1
Echinococcus multilocularis fmrfamide receptor 0.018 1 1
Brugia malayi follicle stimulating hormone receptor 0.018 1 1
Brugia malayi GnHR receptor homolog 0.018 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.3609 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus alpha 1A adrenergic receptor 0.018 1 1
Onchocerca volvulus 0.018 1 1
Schistosoma mansoni alpha-1 adrenergic receptor 0.018 1 1
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.018 1 1
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.018 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.018 1 1
Schistosoma mansoni neuropeptide f receptor 76f 0.018 1 1
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.018 1 1
Loa Loa (eye worm) melatonin receptor type 1A 0.018 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.3609 1
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.018 1 1
Echinococcus granulosus 7tm_1 domain containing protein 0.018 1 1
Onchocerca volvulus 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Onchocerca volvulus 0.018 1 1
Onchocerca volvulus 0.018 1 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.018 1 1
Brugia malayi Serotonin receptor 0.018 1 1
Schistosoma mansoni amine GPCR 0.018 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.018 1 1
Echinococcus multilocularis serotonin receptor 0.018 1 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.018 1 1
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 0.3609 1
Echinococcus granulosus rhodopsin orphan GPCR 0.018 1 1
Brugia malayi neuropeptide F receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Brugia malayi hypothetical protein 0.018 1 1
Onchocerca volvulus 0.018 1 1
Brugia malayi Dopamine receptor protein 1 0.018 1 1
Echinococcus multilocularis dro:myosuppressin receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.018 1 1
Echinococcus multilocularis alpha 1A adrenergic receptor 0.018 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.018 1 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.018 1 1
Schistosoma mansoni biogenic amine receptor 0.018 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.018 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.018 1 1
Echinococcus multilocularis g protein coupled receptor 0.018 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis fmrfamide receptor 0.018 1 1
Echinococcus granulosus peptide allatostatin:somatostatin 0.018 1 1
Brugia malayi hypothetical protein 0.018 1 1
Echinococcus multilocularis g protein coupled receptor 0.018 1 1
Echinococcus granulosus neuropeptides capa receptor 0.018 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.018 1 1
Schistosoma mansoni growth hormone secretagogue receptor 0.018 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.018 1 1
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 0.3609 1
Echinococcus multilocularis g protein coupled receptor 0.018 1 1
Brugia malayi larval opioid receptor 0.018 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.018 1 1
Schistosoma mansoni amine GPCR 0.018 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Brugia malayi Melatonin receptor type 1A 0.018 1 1
Echinococcus granulosus g protein coupled receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.018 1 1
Echinococcus granulosus neuropeptide receptor 0.018 1 1
Brugia malayi putative neuropeptide receptor NPR1 0.018 1 1
Echinococcus granulosus g-protein coupled receptor 0.018 1 1
Schistosoma mansoni neuropeptide receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Brugia malayi gonadotropin-releasing hormone receptor 2 0.018 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.3609 1
Echinococcus granulosus somatostatin receptor 0.018 1 1
Echinococcus granulosus sex peptide receptor 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.5 uM In vitro inhibition of Candida albicans G418-sensitive proliferation ChEMBL. 15225710
IC50 (functional) = 0.5 uM In vitro inhibition of Candida albicans G418-sensitive proliferation ChEMBL. 15225710
IC50 (binding) = 2 uM In vitro inhibition of Candida albicans protein mannosyl transferase 1 ChEMBL. 15225710
IC50 (binding) = 2 uM In vitro inhibition of Candida albicans protein mannosyl transferase 1 ChEMBL. 15225710

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Candida albicans ChEMBL23 15225710

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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