Detailed information for compound 1747200

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3243.18 | Formula: C136H160N8Na8O56S8
  • H donors: 32 H acceptors: 40 LogP: 0.36 Rotable bonds: 72
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC1[C@@H]2O[C@H]3OC(CSCCCNC(=O)c4ccccc4C(=O)[O-])[C@H](C(C3O)O)O[C@H]3OC(CSCCCNC(=O)c4ccccc4C(=O)[O-])[C@H](C(C3O)O)O[C@H]3OC(CSCCCNC(=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)OC2CSCCCNC(=O)c1ccccc1C(=O)[O-])C(O)C6O)CSCCCNC(=O)c1ccccc1C(=O)[O-])C(O)C5O)CSCCCNC(=O)c1ccccc1C(=O)[O-])C(O)C4O)CSCCCNC(=O)c1ccccc1C(=O)[O-])C(C3O)O)CSCCCNC(=O)c1ccccc1C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
  • InChi: 1S/C136H168N8O56S8.8Na/c145-89-97(153)129-185-81(57-201-49-17-41-137-113(161)65-25-1-9-33-73(65)121(169)170)105(89)193-130-98(154)90(146)107(83(186-130)59-203-51-19-43-139-115(163)67-27-3-11-35-75(67)123(173)174)195-132-100(156)92(148)109(85(188-132)61-205-53-21-45-141-117(165)69-29-5-13-37-77(69)125(177)178)197-134-102(158)94(150)111(87(190-134)63-207-55-23-47-143-119(167)71-31-7-15-39-79(71)127(181)182)199-136-104(160)96(152)112(88(192-136)64-208-56-24-48-144-120(168)72-32-8-16-40-80(72)128(183)184)200-135-103(159)95(151)110(86(191-135)62-206-54-22-46-142-118(166)70-30-6-14-38-78(70)126(179)180)198-133-101(157)93(149)108(84(189-133)60-204-52-20-44-140-116(164)68-28-4-12-36-76(68)124(175)176)196-131-99(155)91(147)106(194-129)82(187-131)58-202-50-18-42-138-114(162)66-26-2-10-34-74(66)122(171)172;;;;;;;;/h1-16,25-40,81-112,129-136,145-160H,17-24,41-64H2,(H,137,161)(H,138,162)(H,139,163)(H,140,164)(H,141,165)(H,142,166)(H,143,167)(H,144,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184);;;;;;;;/q;8*+1/p-8/t81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105-,106-,107-,108-,109-,110-,111-,112-,129-,130-,131-,132-,133-,134-,135-,136-;;;;;;;;/m1......../s1
  • InChiKey: VJZPYNODJYHARP-LPPLYPBKSA-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 glycoprotein Antigen 5 0.05 0.1507 0.3427
Schistosoma mansoni slit 0.0296 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0426 0.1163 0.1116
Schistosoma mansoni hypothetical protein 0.0296 0.0562 0.0562
Loa Loa (eye worm) Notch2 0.0296 0.0562 0.0511
Schistosoma mansoni septate junction protein 0.0343 0.0776 0.0776
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Schistosoma mansoni hypothetical protein 0.0296 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Brugia malayi Delta serrate ligand family protein 0.0296 0.0562 0.0511
Echinococcus multilocularis neurogenic locus protein delta 0.0296 0.0562 0.1199
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0426 0.1163 0.1163
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Brugia malayi Muscle positioning protein 4 0.0296 0.0562 0.0511
Loa Loa (eye worm) acetylcholinesterase 1 0.1102 0.4295 0.4265
Schistosoma mansoni hypothetical protein 0.0426 0.1163 0.1163
Loa Loa (eye worm) hypothetical protein 0.0544 0.1708 0.1664
Echinococcus multilocularis protein jagged 1 0.0296 0.0562 0.1199
Echinococcus granulosus acetylcholinesterase 0.1102 0.4295 1
Schistosoma mansoni notch 0.0296 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Echinococcus multilocularis slit 2 protein 0.0296 0.0562 0.1199
Echinococcus granulosus neurogenic locus protein delta 0.0296 0.0562 0.1199
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Toxoplasma gondii kringle domain-containing protein 0.0544 0.1708 0.195
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.05 0.1507 0.1507
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0544 0.1708 0.5
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Brugia malayi Carboxylesterase family protein 0.1102 0.4295 0.4265
Echinococcus granulosus protein jagged 2 0.0296 0.0562 0.1199
Schistosoma mansoni hypothetical protein 0.0296 0.0562 0.0562
Echinococcus multilocularis fibropellin Ia 0.0296 0.0562 0.1199
Schistosoma mansoni notch 0.0296 0.0562 0.0562
Brugia malayi Trypsin family protein 0.0426 0.1163 0.1116
Toxoplasma gondii PAN domain-containing protein 0.1566 0.6441 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0426 0.1163 0.1163
Leishmania major hypothetical protein, conserved 0.0544 0.1708 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0426 0.1163 0.1163
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0426 0.1163 0.1163
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Echinococcus granulosus Coagulation factor 5 8 type C terminal 0.0293 0.0547 0.1165
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Brugia malayi Fibulin-1 precursor 0.066 0.2245 0.2203
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0426 0.1163 0.2616
Schistosoma mansoni cercarial elastase (S01 family) 0.0426 0.1163 0.1163
Loa Loa (eye worm) hypothetical protein 0.0426 0.1163 0.1116
Mycobacterium ulcerans hypothetical protein 0.0426 0.1163 1
Loa Loa (eye worm) hypothetical protein 0.2335 1 1
Loa Loa (eye worm) hypothetical protein 0.066 0.2245 0.2203
Onchocerca volvulus 0.0296 0.0562 0.0511
Onchocerca volvulus 0.0544 0.1708 0.1664
Brugia malayi Protein kinase domain containing protein 0.0544 0.1708 0.1664
Toxoplasma gondii calcium binding egf domain-containing protein 0.066 0.2245 0.2863
Echinococcus multilocularis carboxylesterase 5A 0.1102 0.4295 1
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0296 0.0562 0.0511
Loa Loa (eye worm) hypothetical protein 0.0426 0.1163 0.1116
Onchocerca volvulus 0.0426 0.1163 0.1116
Onchocerca volvulus 0.0426 0.1163 0.1116
Loa Loa (eye worm) hypothetical protein 0.066 0.2245 0.2203
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Echinococcus granulosus neurogenic locus notch protein 0.0296 0.0562 0.1199
Schistosoma mansoni laminin gamma-3 chain 0.0296 0.0562 0.0562
Onchocerca volvulus 0.0426 0.1163 0.1116
Echinococcus granulosus neurogenic locus notch protein 0.0296 0.0562 0.1199
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Echinococcus multilocularis dedicator of cytokinesis protein 0.0247 0.0333 0.0659
Schistosoma mansoni hypothetical protein 0.0426 0.1163 0.1163
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Schistosoma mansoni cercarial elastase (S01 family) 0.0426 0.1163 0.1163
Echinococcus granulosus enteropeptidase 0.05 0.1507 0.3427
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0426 0.1163 0.1116
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0426 0.1163 0.2616
Echinococcus multilocularis notch 0.0296 0.0562 0.1199
Echinococcus granulosus glycoprotein Antigen 5 0.05 0.1507 0.3427
Plasmodium falciparum cysteine repeat modular protein 1 0.0544 0.1708 0.5
Echinococcus granulosus laminin 0.066 0.2245 0.5167
Echinococcus multilocularis acetylcholinesterase 0.1102 0.4295 1
Echinococcus multilocularis protein jagged 2 0.0296 0.0562 0.1199
Schistosoma mansoni cercarial elastase (S01 family) 0.0426 0.1163 0.1163
Echinococcus multilocularis fat cadherin tumor suppressor 0.0296 0.0562 0.1199
Brugia malayi hypothetical protein 0.0426 0.1163 0.1116
Brugia malayi Calcium binding EGF domain containing protein 0.0296 0.0562 0.0511
Echinococcus granulosus neural cadherin 0.0296 0.0562 0.1199
Echinococcus granulosus Tolloid protein 1 0.066 0.2245 0.5167
Onchocerca volvulus 0.2335 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0186 0.0053 0.0053
Echinococcus multilocularis acetylcholinesterase 0.1102 0.4295 1
Echinococcus multilocularis Mastin 0.05 0.1507 0.3427
Brugia malayi Cadherin domain containing protein 0.0296 0.0562 0.0511
Trypanosoma cruzi hypothetical protein, conserved 0.0544 0.1708 0.5
Onchocerca volvulus Arrow homolog 0.066 0.2245 0.2203
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0186 0.0053 0.5
Echinococcus multilocularis Coagulation factor 5 8 type, C terminal 0.0293 0.0547 0.1165
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Echinococcus granulosus protein jagged 1 0.0296 0.0562 0.1199
Onchocerca volvulus 0.0426 0.1163 0.1116
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.2335 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0426 0.1163 0.1163
Loa Loa (eye worm) notch protein 0.0296 0.0562 0.0511
Echinococcus granulosus fibropellin Ia 0.0296 0.0562 0.1199
Echinococcus granulosus neurogenic locus notch protein 4 0.0296 0.0562 0.1199
Schistosoma mansoni cercarial elastase (S01 family) 0.0426 0.1163 0.1163
Loa Loa (eye worm) bone morphogenetic protein 1b 0.066 0.2245 0.2203
Echinococcus multilocularis fibrillin 1 0.066 0.2245 0.5167
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0296 0.0562 0.0511
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.066 0.2245 0.2203
Brugia malayi Trypsin-like protease protein 5 0.0426 0.1163 0.1116
Toxoplasma gondii PAN domain-containing protein 0.1566 0.6441 1
Echinococcus multilocularis laminin 0.066 0.2245 0.5167
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Giardia lamblia High cysteine protein 0.0296 0.0562 0.5
Echinococcus multilocularis neurogenic locus protein delta 0.0296 0.0562 0.1199
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0296 0.0562 0.0562
Schistosoma mansoni notch 0.0296 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.066 0.2245 0.2203
Onchocerca volvulus Putative cubilin 0.0296 0.0562 0.0511
Trichomonas vaginalis spcc417.12 protein, putative 0.0186 0.0053 0.5
Onchocerca volvulus Slit protein homolog 0.0296 0.0562 0.0511
Schistosoma mansoni notch 0.0296 0.0562 0.0562
Brugia malayi Cadherin domain containing protein 0.0296 0.0562 0.0511
Loa Loa (eye worm) hypothetical protein 0.0706 0.246 0.2419
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0186 0.0053 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0426 0.1163 0.1163
Echinococcus granulosus carboxylesterase 5A 0.1102 0.4295 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0426 0.1163 0.1163
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0186 0.0053 0.5
Echinococcus granulosus Mastin 0.05 0.1507 0.3427
Onchocerca volvulus 0.0296 0.0562 0.0511
Schistosoma mansoni dock 0.0293 0.0547 0.0547
Onchocerca volvulus 0.0296 0.0562 0.0511
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Onchocerca volvulus Neurogenic locus notch homolog 0.0296 0.0562 0.0511
Echinococcus multilocularis neural cadherin 0.0296 0.0562 0.1199
Echinococcus multilocularis enteropeptidase 0.05 0.1507 0.3427
Toxoplasma gondii calcium binding egf domain-containing protein 0.066 0.2245 0.2863
Brugia malayi EGF-like domain containing protein 0.0296 0.0562 0.0511
Brugia malayi Trypsin family protein 0.0426 0.1163 0.1116
Onchocerca volvulus 0.0296 0.0562 0.0511
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.066 0.2245 0.2245
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.2335 1 1
Schistosoma mansoni gliotactin 0.0186 0.0053 0.0053
Onchocerca volvulus 0.1909 0.8028 0.8017
Echinococcus granulosus tissue type plasminogen activator 0.0544 0.1708 0.3902
Loa Loa (eye worm) hypothetical protein 0.1102 0.4295 0.4265
Schistosoma mansoni notch 0.0296 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Schistosoma mansoni hypothetical protein 0.0296 0.0562 0.0562
Brugia malayi GCC2 and GCC3 family protein 0.0296 0.0562 0.0511
Echinococcus multilocularis neurogenic locus notch protein 0.0296 0.0562 0.1199
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0426 0.1163 0.2616
Echinococcus granulosus delta-like protein 1 0.0296 0.0562 0.1199
Echinococcus granulosus protein jagged 1 0.0296 0.0562 0.1199
Loa Loa (eye worm) hypothetical protein 0.2335 1 1
Echinococcus multilocularis tissue type plasminogen activator 0.0544 0.1708 0.3902
Schistosoma mansoni BC026374 protein (S09 family) 0.0186 0.0053 0.0053
Schistosoma mansoni cell polarity protein 0.0296 0.0562 0.0562
Onchocerca volvulus 0.0296 0.0562 0.0511
Schistosoma mansoni cercarial elastase (S01 family) 0.0426 0.1163 0.1163
Brugia malayi Carboxylesterase family protein 0.1102 0.4295 0.4265
Brugia malayi EGF-like domain containing protein 0.0296 0.0562 0.0511
Brugia malayi EGF-like domain containing protein 0.0296 0.0562 0.0511
Echinococcus multilocularis Tolloid protein 1 0.066 0.2245 0.5167
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Echinococcus multilocularis protein jagged 1 0.0296 0.0562 0.1199
Brugia malayi Calcium binding EGF domain containing protein 0.066 0.2245 0.2203
Schistosoma mansoni acetylcholinesterase 0.0186 0.0053 0.0053
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Schistosoma mansoni notch 0.0296 0.0562 0.0562
Mycobacterium tuberculosis Carboxylesterase LipT 0.0186 0.0053 0.5
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Echinococcus multilocularis neurogenic locus notch protein 4 0.0296 0.0562 0.1199
Schistosoma mansoni cercarial elastase (S01 family) 0.0426 0.1163 0.1163
Schistosoma mansoni hypothetical protein 0.0296 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0426 0.1163 0.1116
Loa Loa (eye worm) carboxylesterase 0.1102 0.4295 0.4265
Loa Loa (eye worm) hypothetical protein 0.1102 0.4295 0.4265
Schistosoma mansoni cercarial elastase (S01 family) 0.0426 0.1163 0.1163
Loa Loa (eye worm) TK/ROR protein kinase 0.0544 0.1708 0.1664
Schistosoma mansoni cercarial elastase (S01 family) 0.0426 0.1163 0.1163
Echinococcus multilocularis neurogenic locus notch protein 0.0296 0.0562 0.1199
Schistosoma mansoni hypothetical protein 0.0544 0.1708 0.1708
Schistosoma mansoni egf-like domain protein 0.066 0.2245 0.2245
Brugia malayi EGF-like domain containing protein 0.0296 0.0562 0.0511
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Brugia malayi Kringle domain containing protein 0.0544 0.1708 0.1664
Echinococcus granulosus slit 2 protein 0.0296 0.0562 0.1199
Brugia malayi Trypsin family protein 0.0426 0.1163 0.1116
Loa Loa (eye worm) hypothetical protein 0.0296 0.0562 0.0511
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0186 0.0053 0.0053
Brugia malayi Calcium binding EGF domain containing protein 0.0296 0.0562 0.0511
Echinococcus granulosus acetylcholinesterase 0.1102 0.4295 1
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0426 0.1163 0.2616
Schistosoma mansoni hypothetical protein 0.0296 0.0562 0.0562
Brugia malayi EGF-like domain containing protein 0.0296 0.0562 0.0511
Schistosoma mansoni cercarial elastase (S01 family) 0.0426 0.1163 0.1163
Brugia malayi EGF-like domain containing protein 0.0296 0.0562 0.0511
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0186 0.0053 0.0053
Echinococcus granulosus transmembrane protease serine 3 0.0426 0.1163 0.2616
Loa Loa (eye worm) trypsin family protein 0.0426 0.1163 0.1116
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.066 0.2245 0.2203
Loa Loa (eye worm) hypothetical protein 0.066 0.2245 0.2203
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.066 0.2245 0.2203
Onchocerca volvulus 0.0426 0.1163 0.1116
Brugia malayi notch-like transmembrane receptor 0.0296 0.0562 0.0511
Echinococcus multilocularis transmembrane protease serine 3 0.0426 0.1163 0.2616
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1102 0.4295 0.4295
Echinococcus granulosus notch 0.0296 0.0562 0.1199
Brugia malayi Calcium binding EGF domain containing protein 0.0296 0.0562 0.0511
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0186 0.0053 0.0053
Brugia malayi EGF-like domain containing protein 0.0296 0.0562 0.0511
Schistosoma mansoni hypothetical protein 0.0296 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0426 0.1163 0.1116
Echinococcus granulosus protein jagged 2 0.0296 0.0562 0.1199

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) = 90.7 % In vitro reversal activity versus ~90% block by rocuronium in isolated mouse hemidiaphragm,expressed as % of maximum reversal at 7.2 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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