Detailed information for compound 401690

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1074.23 | Formula: C50H79N11O15
  • H donors: 13 H acceptors: 15 LogP: 3.02 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 4
  • SMILES: [N-]=[N+]=Nc1cc(ccc1O)C[C@@H]([C@@H]1NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](C[C@H](CNC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](CC(=O)N)O)CC[C@@H]2O)O)NC(=O)CCCCCCCCC(CC(CC)C)C)[C@H](O)C)O)O
  • InChi: 1S/C50H79N11O15/c1-5-26(2)18-27(3)12-10-8-6-7-9-11-13-40(70)54-33-21-30(63)24-53-48(74)44-36(66)16-17-60(44)50(76)43(38(68)23-39(51)69)57-47(73)42(37(67)20-29-14-15-35(65)32(19-29)58-59-52)56-46(72)34-22-31(64)25-61(34)49(75)41(28(4)62)55-45(33)71/h14-15,19,26-28,30-31,33-34,36-38,41-44,62-68H,5-13,16-18,20-25H2,1-4H3,(H2,51,69)(H,53,74)(H,54,70)(H,55,71)(H,56,72)(H,57,73)/t26?,27?,28-,30-,31-,33-,34+,36+,37+,38+,41+,42+,43+,44+/m1/s1
  • InChiKey: DISWHMWIYQNITF-HYTINFHMSA-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 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 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
Candida albicans C 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 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 similar to S. cerevisiae FKS3 (YMR306W) 1,3-beta 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
Brugia malayi Carboxylesterase family protein 0.0149 0.2079 0.206
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0817 0.1202
Echinococcus multilocularis acetylcholinesterase 0.0149 0.2079 0.6728
Echinococcus granulosus cpg binding protein 0.0031 0.0353 0.1142
Echinococcus multilocularis smad 0.0009 0.0023 0.0076
Schistosoma mansoni hypothetical protein 0.0187 0.2637 0.3878
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0218 0.309 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.0261 0.0384
Echinococcus multilocularis transient receptor potential ion channel A 0.0097 0.1317 0.4264
Loa Loa (eye worm) hypothetical protein 0.0025 0.0261 0.0238
Echinococcus granulosus short transient receptor potential channel 6 0.0066 0.0867 0.2806
Loa Loa (eye worm) hypothetical protein 0.0025 0.0261 0.0238
Brugia malayi Transient-receptor-potential like protein 0.0037 0.044 0.0418
Schistosoma mansoni hypothetical protein 0.0471 0.6802 1
Echinococcus multilocularis acetylcholinesterase 0.0149 0.2079 0.6728
Echinococcus multilocularis neuroligin 0.0025 0.0261 0.0845
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0218 0.309 0.3074
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0285 0.4076 0.4063
Echinococcus multilocularis Smad4 0.0009 0.0023 0.0076
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.1826 0.1807
Schistosoma mansoni hypothetical protein 0.0218 0.309 0.4543
Schistosoma mansoni hypothetical protein 0.0187 0.2637 0.3878
Schistosoma mansoni transient receptor potential channel 4 0.01 0.1367 0.2009
Echinococcus granulosus para nitrobenzyl esterase 0.0025 0.0261 0.0845
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0.0261 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0285 0.4076 1
Brugia malayi MH2 domain containing protein 0.0132 0.1826 0.1807
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0025 0.0261 0.0845
Schistosoma mansoni smad 0.0009 0.0023 0.0034
Trichomonas vaginalis glucosylceramidase, putative 0.0285 0.4076 1
Loa Loa (eye worm) hypothetical protein 0.0471 0.6802 0.6794
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0023 0.0076
Loa Loa (eye worm) hypothetical protein 0.01 0.1367 0.1346
Loa Loa (eye worm) hypothetical protein 0.0218 0.309 0.3074
Schistosoma mansoni hypothetical protein 0.0218 0.309 0.4543
Loa Loa (eye worm) hypothetical protein 0.0025 0.0261 0.0238
Brugia malayi Carboxylesterase family protein 0.0149 0.2079 0.206
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2637 0.6228
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0027 0.0086
Echinococcus multilocularis GPCR, family 2 0.0218 0.309 1
Schistosoma mansoni acetylcholinesterase 0.0025 0.0261 0.0384
Mycobacterium ulcerans carboxylesterase, LipT 0.0025 0.0261 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0285 0.4076 1
Echinococcus granulosus transient receptor potential ion channel A 0.0097 0.1317 0.4264
Brugia malayi Carboxylesterase family protein 0.0025 0.0261 0.0238
Echinococcus granulosus acetylcholinesterase 0.0149 0.2079 0.6728
Brugia malayi Carboxylesterase family protein 0.0025 0.0261 0.0238
Echinococcus multilocularis transient receptor potential gamma protein 0.01 0.1367 0.4423
Onchocerca volvulus 0.003 0.0328 0.0281
Schistosoma mansoni cpg binding protein 0.0031 0.0353 0.0519
Trichomonas vaginalis glucosylceramidase, putative 0.0285 0.4076 1
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2637 0.6228
Echinococcus multilocularis geminin 0.0187 0.2637 0.8535
Echinococcus multilocularis cpg binding protein 0.0031 0.0353 0.1142
Echinococcus granulosus GPCR family 2 0.0218 0.309 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0025 0.0261 0.0384
Trichomonas vaginalis glucosylceramidase, putative 0.0285 0.4076 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0025 0.0261 0.0384
Echinococcus multilocularis carboxylesterase 5A 0.0149 0.2079 0.6728
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0027 0.0003
Loa Loa (eye worm) hypothetical protein 0.0063 0.0818 0.0796
Loa Loa (eye worm) hypothetical protein 0.0034 0.0391 0.0368
Echinococcus granulosus BC026374 protein S09 family 0.0025 0.0261 0.0845
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0285 0.4076 0.4063
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0027 0.0086
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0025 0.0001
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0025 0.0261 0.0845
Loa Loa (eye worm) carboxylesterase 0.0025 0.0261 0.0238
Echinococcus multilocularis short transient receptor potential channel 6 0.0066 0.0867 0.2806
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0218 0.309 1
Echinococcus granulosus smad 0.0009 0.0023 0.0076
Schistosoma mansoni cpg binding protein 0.003 0.0328 0.0482
Schistosoma mansoni smad1 5 8 and 0.0009 0.0023 0.0034
Echinococcus granulosus transient receptor potential gamma protein 0.01 0.1367 0.4423
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0149 0.2079 0.3056
Echinococcus multilocularis para nitrobenzyl esterase 0.0025 0.0261 0.0845
Onchocerca volvulus Glucosylceramidase homolog 0.0187 0.2637 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0218 0.309 1
Brugia malayi CXXC zinc finger family protein 0.003 0.0328 0.0305
Loa Loa (eye worm) carboxylesterase 0.0149 0.2079 0.206
Echinococcus granulosus neuroligin 0.0025 0.0261 0.0845
Schistosoma mansoni cpg binding protein 0.0031 0.0353 0.0519
Loa Loa (eye worm) hypothetical protein 0.0689 1 1
Schistosoma mansoni hypothetical protein 0.0218 0.309 0.4543
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0037 0.044 0.1424
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0328 0.0305
Brugia malayi Calcitonin receptor-like protein seb-1 0.0689 1 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0023 0.0034
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0256 0.3652 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0218 0.309 0.3074
Loa Loa (eye worm) hypothetical protein 0.0025 0.0261 0.0238
Loa Loa (eye worm) hypothetical protein 0.0025 0.0261 0.0238
Loa Loa (eye worm) acetylcholinesterase 1 0.0149 0.2079 0.206
Brugia malayi Latrophilin receptor protein 2 0.0218 0.309 0.3074
Brugia malayi Carboxylesterase family protein 0.0025 0.0261 0.0238
Schistosoma mansoni Smad4 0.0009 0.0023 0.0034
Echinococcus granulosus geminin 0.0187 0.2637 0.8535
Brugia malayi latrophilin 2 splice variant baaae 0.0471 0.6802 0.6794
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0689 1 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0023 0.0076
Mycobacterium tuberculosis Carboxylesterase LipT 0.0025 0.0261 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 0.2079 0.206
Schistosoma mansoni hypothetical protein 0.0218 0.309 0.4543
Loa Loa (eye worm) hypothetical protein 0.0025 0.0261 0.0238
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0023 0.0076
Schistosoma mansoni smad1 5 8 and 0.0009 0.0023 0.0034
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.1826 0.1807
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2637 0.6228
Loa Loa (eye worm) hypothetical protein 0.0025 0.0261 0.0238
Schistosoma mansoni transient receptor potential channel 0.0066 0.0867 0.1275
Echinococcus multilocularis short transient receptor potential channel 6 0.0066 0.0867 0.2806
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.2785 0.6616
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.0261 0.0384
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2637 0.6228
Trichomonas vaginalis glucosylceramidase, putative 0.0285 0.4076 1
Schistosoma mansoni gliotactin 0.0025 0.0261 0.0384
Loa Loa (eye worm) hypothetical protein 0.0149 0.2079 0.206
Echinococcus granulosus Smad4 0.0009 0.0023 0.0076
Loa Loa (eye worm) carboxylesterase 0.0025 0.0261 0.0238
Echinococcus granulosus TRP transient receptor potential channel 0.0037 0.044 0.1424
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2637 0.6228
Echinococcus multilocularis BC026374 protein (S09 family) 0.0025 0.0261 0.0845
Echinococcus granulosus short transient receptor potential channel 6 0.0066 0.0867 0.2806
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0023 0.0076
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0218 0.309 1
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.2785 0.6616
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.0261 0.0384
Echinococcus granulosus acetylcholinesterase 0.0149 0.2079 0.6728
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2637 0.6228
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2637 0.6228
Schistosoma mansoni transient receptor potential channel 0.0066 0.0867 0.1275
Echinococcus granulosus carboxylesterase 5A 0.0149 0.2079 0.6728
Brugia malayi hypothetical protein 0.0025 0.0261 0.0238
Brugia malayi Carboxylesterase family protein 0.0025 0.0261 0.0238
Schistosoma mansoni smad1 5 8 and 0.0009 0.0023 0.0034
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0.0261 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.044 0.0418
Schistosoma mansoni transient receptor potential channel 0.01 0.1367 0.2009

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.2 uM In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay. ChEMBL. No reference
IC50 (binding) = 0.2 uM In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay. ChEMBL. No reference
MFC (functional) = 4 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) = 4 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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