Detailed information for compound 1744844

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1705 | Formula: C79H133N17O24
  • H donors: 22 H acceptors: 23 LogP: 0.28 Rotable bonds: 34
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCN(C(=O)[C@@H](CCCN)N)CCC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](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](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C[C@H](OC1=O)CCCCCCCCCCCCC)[C@H](O)C)C)Cc1ccc(cc1)O)C(C)C)C[C@@H](C2)O)[C@H](O)C)[C@H](O)C)[C@@H](CC(=O)N)O)[C@H](O)C
  • InChi: 1S/C79H133N17O24/c1-9-10-11-12-13-14-15-16-17-18-19-23-51-38-59(106)88-62(44(5)97)72(112)85-43(4)68(108)87-54(36-48-26-28-49(101)29-27-48)69(109)90-61(42(2)3)77(117)96-41-50(102)37-55(96)70(110)91-64(46(7)99)74(114)92-65(47(8)100)78(118)95-35-30-56(103)67(95)75(115)93-66(57(104)39-58(83)105)71(111)84-40-60(107)89-63(45(6)98)73(113)86-53(79(119)120-51)25-21-33-94(34-22-32-81)76(116)52(82)24-20-31-80/h26-29,42-47,50-57,61-67,97-104H,9-25,30-41,80-82H2,1-8H3,(H2,83,105)(H,84,111)(H,85,112)(H,86,113)(H,87,108)(H,88,106)(H,89,107)(H,90,109)(H,91,110)(H,92,114)(H,93,115)/t43-,44-,45-,46-,47-,50-,51-,52-,53+,54+,55+,56+,57-,61+,62+,63+,64+,65+,66+,67+/m1/s1
  • InChiKey: RQPFLMJGHVWEKS-HCKKGEAPSA-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
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 N terminus of 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 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
Neospora caninum hypothetical 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
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 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 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
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 lysine specific histone demethylase 1A 0.0221 0.0088 0.0084
Giardia lamblia Rrm3p helicase 0.0096 0.0024 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0096 0.0024 1
Loa Loa (eye worm) hypothetical protein 0.0239 0.0096 0.0096
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0057 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.0041 0.0041
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0057 0.0004 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0057 0.0004 0.5
Mycobacterium ulcerans oxidoreductase 0.0057 0.0004 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0221 0.0088 0.0084
Loa Loa (eye worm) hypothetical protein 0.0221 0.0088 0.0088
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0256 0.0105 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0221 0.0088 0.0084
Chlamydia trachomatis protoporphyrinogen oxidase 0.0057 0.0004 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0057 0.0004 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0057 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0004 0.0004
Schistosoma mansoni hypothetical protein 0.0096 0.0024 0.002
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0096 0.0024 1
Brugia malayi hypothetical protein 0.0057 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0154 0.0053 0.0053
Entamoeba histolytica hypothetical protein, conserved 0.0096 0.0024 0.5
Brugia malayi Transforming growth factor beta like domain containing protein 0.0061 0.0006 0.0006
Mycobacterium tuberculosis Conserved hypothetical protein 0.0057 0.0004 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0057 0.0004 0.5
Trypanosoma brucei RNA helicase, putative 0.3569 0.1794 1
Loa Loa (eye worm) hypothetical protein 1.9669 1 1
Echinococcus multilocularis anti dorsalizing morphogenetic protein 1a 0.0061 0.0006 0.0002
Schistosoma mansoni serine-type protease inhibitor 0.4343 0.2189 0.2186
Loa Loa (eye worm) hypothetical protein 0.0221 0.0088 0.0088
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0057 0.0004 0.5
Mycobacterium ulcerans monoamine oxidase 0.0057 0.0004 0.5
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 1.9669 1 1
Schistosoma mansoni serine-type protease inhibitor 0.4343 0.2189 0.2186
Entamoeba histolytica DNA repair and recombination protein, putative 0.0096 0.0024 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0057 0.0004 0.5
Echinococcus granulosus anti dorsalizing morphogenetic protein 1a 0.0061 0.0006 0.0002
Onchocerca volvulus 0.0239 0.0096 0.5
Brugia malayi SWIRM domain containing protein 0.0239 0.0096 0.0096
Mycobacterium ulcerans dehydrogenase 0.0057 0.0004 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0096 0.0024 1
Echinococcus granulosus alpha 16 mannosyl glycoprotein 1.9669 1 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0147 0.005 0.005
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0096 0.0024 1
Plasmodium vivax hypothetical protein, conserved 0.0057 0.0004 0.5
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 1.9669 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.0223 0.0089 0.0085
Echinococcus granulosus neuropeptides capa receptor 0.0223 0.0089 0.0085
Schistosoma mansoni hypothetical protein 0.3569 0.1794 0.1791
Plasmodium vivax hypothetical protein, conserved 0.0057 0.0004 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.0024 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0057 0.0004 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0096 0.0024 0.002
Loa Loa (eye worm) bone morphogenic protein 6 0.0061 0.0006 0.0006
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0096 0.0024 1
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0096 0.0024 0.002
Plasmodium falciparum protoporphyrinogen oxidase 0.0057 0.0004 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.05 mg kg-1 In vivo efficacy against C. albicans CY1002 5E6 cells for systemic candidiasis in mice after iv treatment on day 7 ChEMBL. 11392535
ED50 (functional) = 5.2 mg kg-1 In vivo efficacy against A. fumigatus CF1083 1E4 conidia/g for pulmonary aspergillosis in mice after iv treatment on day 14 ChEMBL. 11392535
IC50 (binding) = 0.83 nM In vitro inhibitory activity against Beta glucan synthase ChEMBL. 11392535
IC50 (functional) = 0.27 ug ml-1 In vitro antifungal activity of the compound against C. albicans CY1002 using 80 percent serum ChEMBL. 11392535
IC50 (functional) = 0.37 ug ml-1 In vitro antifungal activity of the compound against C. albicans CY1002 ChEMBL. 11392535
Observed at (functional) = 30 ug ml-1 Hepatotoxicity of the compound using inclusion-body formation test in hepatocytes of mice ChEMBL. 11392535

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Candida albicans ChEMBL23 11392535

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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