Detailed information for compound 1746309

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3130.97 | Formula: C128H144N8Na8O56S8
  • H donors: 32 H acceptors: 40 LogP: -2.5 Rotable bonds: 64
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC1[C@@H]2O[C@H]3OC(CSCCNC(=O)c4ccccc4C(=O)[O-])[C@H](C(C3O)O)O[C@H]3OC(CSCCNC(=O)c4ccccc4C(=O)[O-])[C@H](C(C3O)O)O[C@H]3OC(CSCCNC(=O)c4ccccc4C(=O)[O-])[C@H](C(C3O)O)O[C@H]3OC([C@@H](O[C@H]4OC([C@@H](O[C@H]5OC([C@@H](O[C@H]6OC([C@@H](O[C@H](C1O)OC2CSCCNC(=O)c1ccccc1C(=O)[O-])C(O)C6O)CSCCNC(=O)c1ccccc1C(=O)[O-])C(O)C5O)CSCCNC(=O)c1ccccc1C(=O)[O-])C(O)C4O)CSCCNC(=O)c1ccccc1C(=O)[O-])C(C3O)O)CSCCNC(=O)c1ccccc1C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
  • InChi: 1S/C128H152N8O56S8.8Na/c137-81-89(145)121-177-73(49-193-41-33-129-105(153)57-17-1-9-25-65(57)113(161)162)97(81)185-122-90(146)82(138)99(75(178-122)51-195-43-35-131-107(155)59-19-3-11-27-67(59)115(165)166)187-124-92(148)84(140)101(77(180-124)53-197-45-37-133-109(157)61-21-5-13-29-69(61)117(169)170)189-126-94(150)86(142)103(79(182-126)55-199-47-39-135-111(159)63-23-7-15-31-71(63)119(173)174)191-128-96(152)88(144)104(80(184-128)56-200-48-40-136-112(160)64-24-8-16-32-72(64)120(175)176)192-127-95(151)87(143)102(78(183-127)54-198-46-38-134-110(158)62-22-6-14-30-70(62)118(171)172)190-125-93(149)85(141)100(76(181-125)52-196-44-36-132-108(156)60-20-4-12-28-68(60)116(167)168)188-123-91(147)83(139)98(186-121)74(179-123)50-194-42-34-130-106(154)58-18-2-10-26-66(58)114(163)164;;;;;;;;/h1-32,73-104,121-128,137-152H,33-56H2,(H,129,153)(H,130,154)(H,131,155)(H,132,156)(H,133,157)(H,134,158)(H,135,159)(H,136,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176);;;;;;;;/q;8*+1/p-8/t73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97-,98-,99-,100-,101-,102-,103-,104-,121-,122-,123-,124-,125-,126-,127-,128-;;;;;;;;/m1......../s1
  • InChiKey: ZJXWTDKMTLTNCI-BINTYIIMSA-F  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 histone lysine N methyltransferase SETMAR 0.003 0.082 0.1054
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Echinococcus multilocularis muscleblind protein 0.0152 0.612 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0048 0.1576 0.6587
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0252 0.0096
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0018 0.0298 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.2143 0.3288
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0496 0.151
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0018 0.0298 0.0173
Echinococcus multilocularis serine protein kinase ATM 0.0025 0.0598 0.0679
Loa Loa (eye worm) hypothetical protein 0.0039 0.1198 0.1373
Loa Loa (eye worm) hypothetical protein 0.0043 0.1387 0.159
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1707 0.1956
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0018 0.03 0.2957
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0018 0.0298 0.0173
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0025 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Loa Loa (eye worm) hypothetical protein 0.0051 0.1707 0.1956
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0018 0.0298 0.9876
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.8725 1
Echinococcus granulosus zinc finger protein 0.002 0.0364 0.0285
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0018 0.0298 0.292
Brugia malayi PHD-finger family protein 0.0025 0.0601 0.0475
Schistosoma mansoni hypothetical protein 0.0021 0.0411 0.1112
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0048 0.1576 0.233
Loa Loa (eye worm) hypothetical protein 0.0152 0.612 0.7014
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0018 0.0298 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0443 0.6353
Echinococcus multilocularis zinc finger protein 0.002 0.0364 0.0285
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0195 0.0224
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0598 0.0598
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0018 0.0298 0.9876
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.082 0.3033
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0018 0.0298 0.012
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0252 0.0366
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Loa Loa (eye worm) phosphatidylinositol 3 0.0018 0.0298 0.0342
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0018 0.0298 0.292
Brugia malayi Muscleblind-like protein 0.0152 0.612 0.6946
Loa Loa (eye worm) hypothetical protein 0.0016 0.0195 0.0224
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1007 0.0952
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0496 0.0507
Brugia malayi Bromodomain containing protein 0.0076 0.2822 0.3079
Echinococcus multilocularis muscleblind protein 1 0.0152 0.612 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0025 0.0598 0.0471
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0018 0.0298 0.4987
Leishmania major phosphatidylinositol 3-kinase, putative 0.0018 0.0298 0.9876
Toxoplasma gondii target of rapamycin (TOR), putative 0.0018 0.0298 0.3635
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0018 0.0298 0.292
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Toxoplasma gondii FATC domain-containing protein 0.0025 0.0598 0.7289
Leishmania major phosphatidylinositol kinase related protein, putative 0.0018 0.03 1
Echinococcus granulosus serine protein kinase ATM 0.0025 0.0598 0.0679
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0018 0.0298 0.9876
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0411 0.0471
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Brugia malayi Pre-SET motif family protein 0.0211 0.8725 1
Entamoeba histolytica hypothetical protein 0.0025 0.0598 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1707 0.1772
Schistosoma mansoni zinc finger protein 0.002 0.0364 0.0891
Schistosoma mansoni hypothetical protein 0.0016 0.0195 0.0099
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0018 0.0298 0.4987
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.1089 0.1509
Schistosoma mansoni hypothetical protein 0.0016 0.0195 0.0099
Schistosoma mansoni hypothetical protein 0.0016 0.0195 0.0099
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0252 0.0366
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.082 0.3033
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1707 0.1772
Echinococcus granulosus muscleblind protein 0.0152 0.612 1
Schistosoma mansoni bromodomain containing protein 0.0064 0.2302 1
Brugia malayi Pre-SET motif family protein 0.003 0.082 0.0732
Schistosoma mansoni hypothetical protein 0.0016 0.0195 0.0099
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0025 0.0598 0.1989
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Loa Loa (eye worm) hypothetical protein 0.0035 0.1007 0.1154
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0018 0.0298 0.9876
Trypanosoma cruzi target of rapamycin kinase 3 0.0018 0.0298 0.292
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.2143 0.3288
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Loa Loa (eye worm) hypothetical protein 0.0152 0.612 0.7014
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0018 0.0298 0.4987
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0496 0.0507
Loa Loa (eye worm) hypothetical protein 0.0022 0.0443 0.0508
Echinococcus granulosus histone lysine methyltransferase setb 0.0048 0.1576 0.233
Loa Loa (eye worm) hypothetical protein 0.0041 0.1302 0.1493
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Loa Loa (eye worm) phosphatidylinositol 3 0.0018 0.0298 0.0342
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.1089 0.1509
Loa Loa (eye worm) hypothetical protein 0.0072 0.2632 0.3017
Trypanosoma brucei ISWI complex protein 0.0016 0.0174 0.2919
Trichomonas vaginalis set domain proteins, putative 0.024 1 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0018 0.0298 0.0173
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0048 0.1576 0.6587
Plasmodium vivax SET domain protein, putative 0.003 0.082 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0025 0.0598 1
Giardia lamblia GTOR 0.0018 0.0298 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0252 0.0096
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Schistosoma mansoni hypothetical protein 0.0035 0.1007 0.3914
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0771 0.0972
Loa Loa (eye worm) hypothetical protein 0.0048 0.1576 0.1806
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0018 0.0298 0.0173
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0279 0.032
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0018 0.0298 0.0581
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0018 0.0298 0.292
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.082 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0298 0.0298
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0018 0.0298 0.012
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0018 0.0298 0.0581
Brugia malayi Bromodomain containing protein 0.0039 0.1194 0.1171

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.1 uM In vitro reversal activity versus ~90% block by rocuronium in isolated mouse hemidiaphragm,expressed as effective conc. ChEMBL. 11960492
Max reversal (functional) = 88.3 % In vitro reversal activity versus ~90% block by rocuronium in isolated mouse hemidiaphragm,expressed as % of maximum reversal at 5.4 uM conc. ChEMBL. 11960492

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 11960492

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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