Detailed information for compound 401771

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1137.28 | Formula: C52H84N10O18
  • H donors: 17 H acceptors: 18 LogP: -1.28 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCC(CC(CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](O)C)C[C@@H](C2)O)[C@H]([C@@H](c1ccc(c(c1)NC(=O)CN)O)O)O)[C@H](CC(=O)N)O)C)C
  • InChi: 1S/C52H84N10O18/c1-5-25(2)18-26(3)12-10-8-6-7-9-11-13-38(70)56-31-21-36(68)48(76)60-50(78)43-34(66)16-17-61(43)52(80)41(35(67)22-37(54)69)58-49(77)42(45(73)44(72)28-14-15-33(65)30(19-28)55-39(71)23-53)59-47(75)32-20-29(64)24-62(32)51(79)40(27(4)63)57-46(31)74/h14-15,19,25-27,29,31-32,34-36,40-45,48,63-68,72-73,76H,5-13,16-18,20-24,53H2,1-4H3,(H2,54,69)(H,55,71)(H,56,70)(H,57,74)(H,58,77)(H,59,75)(H,60,78)/t25?,26?,27-,29-,31-,32+,34+,35+,36-,40+,41+,42+,43+,44-,45-,48-/m1/s1
  • InChiKey: JEFYZWMIOKCYDC-JUAGRKTBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Saccharomyces cerevisiae 1,3-beta-glucan synthase GSC2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 N 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
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
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 C 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
Candida albicans C terminus of glucan synthase 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
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.003 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.0704 0.1403
Brugia malayi CXXC zinc finger family protein 0.0031 0.0305 0.5234
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0022
Loa Loa (eye worm) hypothetical protein 0.005 0.053 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0145 0.182
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0305 0.522
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0145 0.0108
Echinococcus multilocularis GPCR, family 2 0.0016 0.0133 0.0096
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0133 0.0192
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0145 0.5
Echinococcus granulosus GPCR family 2 0.0016 0.0133 0.0192
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0145 0.0108
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0133 0.0096
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.003 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.003 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0359 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0145 0.0108
Brugia malayi isocitrate dehydrogenase 0.0017 0.0145 0.1844
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0145 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0346 0.6108
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.053 1
Schistosoma mansoni hypothetical protein 0.0016 0.0133 0.0265
Entamoeba histolytica hypothetical protein 0.0035 0.0359 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0359 0.0716
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0145 0.0108
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.003 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.003 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0037 0.0074
Schistosoma mansoni hypothetical protein 0.0016 0.0133 0.0265
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.003 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.003 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.053 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0145 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0133 0.1565
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.0145 0.5
Schistosoma mansoni cpg binding protein 0.0032 0.0325 0.0648
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0044
Echinococcus multilocularis cpg binding protein 0.0032 0.0325 0.0289
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0145 0.1844
Schistosoma mansoni hypothetical protein 0.0035 0.0359 0.0716
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.003 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.053 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.003 0.5
Onchocerca volvulus 0.0031 0.0305 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.003 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0133 0.0096
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.003 0.5
Schistosoma mansoni cpg binding protein 0.0032 0.0325 0.0648
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.003 0.5
Schistosoma mansoni hypothetical protein 0.0335 0.3858 0.7686
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0145 0.5
Echinococcus granulosus cpg binding protein 0.0032 0.0325 0.0578
Loa Loa (eye worm) hypothetical protein 0.0016 0.0133 0.1565
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0145 0.0216
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0359 0.0323
Schistosoma mansoni hypothetical protein 0.0016 0.0133 0.0265
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0133 0.0192
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0145 0.0108
Trichomonas vaginalis helicase, putative 0.0007 0.003 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.0145 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0359 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0145 0.0288
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.003 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.003 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.003 0.5
Echinococcus multilocularis geminin 0.0335 0.3858 0.3835
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0256 0.2935 1
Echinococcus multilocularis dnaJ subfamily B 0.0435 0.5019 0.5
Schistosoma mansoni hypothetical protein 0.0335 0.3858 0.7686
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.0623 0.1715
Entamoeba histolytica hypothetical protein 0.0035 0.0359 0.5
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0133 0.1591
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.0145 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0.0145 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0346 0.6096
Schistosoma mansoni cpg binding protein 0.0031 0.0305 0.0608
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0359 0.0647
Schistosoma mansoni hypothetical protein 0.0016 0.0133 0.0265
Brugia malayi hypothetical protein 0.0035 0.0359 0.6389
Schistosoma mansoni hypothetical protein 0.0435 0.5019 1
Echinococcus granulosus geminin 0.0335 0.3858 0.7669
Schistosoma mansoni hypothetical protein 0.0034 0.0346 0.069
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.003 0.5
Echinococcus granulosus dnaJ subfamily B 0.0435 0.5019 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.003 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0133 0.1591

Activities

Activity type Activity value Assay description Source Reference
ED99.9 (functional) = 0.75 mg kg-1 In vivo anti-Candida activity of the compound was obtained in the target organ kidney assay (TOKA), a mouse model of disseminated candidiasis; 40% of animals in test group with kidneys were completely sterilized of C. albicans at the ED99.9 dose ChEMBL. No reference
ED99.9 (functional) = 0.75 mg kg-1 In vivo anti-Candida activity of the compound was obtained in the target organ kidney assay (TOKA), a mouse model of disseminated candidiasis; 40% of animals in test group with kidneys were completely sterilized of C. albicans at the ED99.9 dose ChEMBL. No reference
IC50 (binding) = 0.035 uM In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay. ChEMBL. No reference
IC50 (binding) = 0.035 uM In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay. ChEMBL. No reference
MFC (functional) = 0.25 ug ml-1 In vitro minimum fungicidal concentration against Candida albicans (MY 1055) using a whole cell broth microdilution assay. ChEMBL. No reference
MFC (functional) = 0.25 ug ml-1 In vitro minimum fungicidal concentration against Candida albicans (MY 1055) using a whole cell broth microdilution assay. ChEMBL. No reference

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

No literature references available for this target.

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