Detailed information for compound 1861926

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 696.626 | Formula: C27H38Na2O16S
  • H donors: 7 H acceptors: 10 LogP: -1.31 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-]C(=O)[C@H](Cc1ccccc1)O[C@@H]1[C@H](O)[C@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@@H]([C@@H]2O)O)O)O[C@H]([C@@H]1O)COS(=O)(=O)[O-].[Na+].[Na+]
  • InChi: 1S/C27H40O16S.2Na/c1-13-19(28)21(30)22(31)26(39-13)41-15-9-5-6-10-16(15)42-27-23(32)24(20(29)18(43-27)12-38-44(35,36)37)40-17(25(33)34)11-14-7-3-2-4-8-14;;/h2-4,7-8,13,15-24,26-32H,5-6,9-12H2,1H3,(H,33,34)(H,35,36,37);;/q;2*+1/p-2/t13-,15+,16+,17-,18-,19+,20-,21-,22-,23-,24-,26-,27+;;/m0../s1
  • InChiKey: DVEMKJJZPSGKCW-MUVOETIRSA-L  


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
Loa Loa (eye worm) hypothetical protein 0.0047 0.0839 0.1764
Echinococcus granulosus nmda type glutamate receptor 0.0105 0.2359 0.2359
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0195 0.4758 1
Schistosoma mansoni ATP-binding cassette transporter 0.0029 0.0366 0.0886
Schistosoma mansoni Mername-AA248 (C02 family) 0.002 0.0118 0.0287
Schistosoma mansoni glutamate receptor AMPA 0.0029 0.0366 0.0886
Loa Loa (eye worm) sugar transporter 0.0111 0.2514 0.5284
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0111 0.2514 0.2514
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0071 0.146 0.146
Trypanosoma brucei glucose transporter, putative 0.0034 0.0496 0.4196
Schistosoma mansoni glutamate receptor NMDA 0.0044 0.0765 0.1851
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0179 0.4324 0.4324
Trypanosoma brucei glucose transporter, putative 0.0034 0.0496 0.4196
Brugia malayi Sugar transporter family protein 0.0111 0.2514 0.5284
Trypanosoma cruzi kinesin, putative 0.002 0.0118 0.1001
Trichomonas vaginalis glucose transporter, putative 0.0034 0.0496 0.1042
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.0016 0 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0067 0.1369 0.3314
Echinococcus multilocularis glutamate receptor 2 0.0029 0.0366 0.0366
Echinococcus granulosus calpain A 0.002 0.0118 0.0118
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.0118 0.1001
Trypanosoma cruzi hexose transporter, putative 0.0034 0.0496 0.4196
Plasmodium vivax hexose transporter 0.0111 0.2514 1
Schistosoma mansoni hypothetical protein 0.0016 0.0025 0.0059
Trypanosoma brucei glucose transporter, putative 0.0034 0.0496 0.4196
Schistosoma mansoni glucose transport protein 0.0111 0.2514 0.6087
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0111 0.2514 0.2514
Trypanosoma brucei glucose transporter, putative 0.0034 0.0496 0.4196
Loa Loa (eye worm) hypothetical protein 0.0036 0.053 0.1115
Trypanosoma cruzi hexose transporter, putative 0.0034 0.0496 0.4196
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0029 0.0366 0.0366
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0071 0.146 0.3534
Schistosoma mansoni glutamate receptor kainate 0.0029 0.0366 0.0886
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0025 0.0025
Schistosoma mansoni hypothetical protein 0.0029 0.0366 0.0886
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.002 0.0118 0.1001
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0394 1 1
Brugia malayi Cache domain containing protein 0.0079 0.1685 0.3542
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0195 0.4758 1
Echinococcus granulosus calpain 5 0.002 0.0118 0.0118
Schistosoma mansoni calpain-7 (C02 family) 0.002 0.0118 0.0287
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0496 0.1042
Trypanosoma brucei glucose transporter 1E 0.0034 0.0496 0.4196
Schistosoma mansoni glutamate receptor AMPA 0.0029 0.0366 0.0886
Trypanosoma brucei glucose transporter, putative 0.0034 0.0496 0.4196
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0966 0.2031
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0195 0.4758 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0087 0.1878 0.4547
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0195 0.4758 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0025 0.0025
Echinococcus granulosus calpain 7 C02 family 0.002 0.0118 0.0118
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0118 0.1001
Loa Loa (eye worm) hypothetical protein 0.0016 0.0025 0.0052
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0118 0.1001
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.006 0.1182 1
Leishmania major glucose transporter, lmgt3 0.0034 0.0496 0.4196
Trypanosoma cruzi calpain cysteine peptidase, putative 0.002 0.0118 0.1001
Schistosoma mansoni hypothetical protein 0.0016 0.0025 0.0059
Brugia malayi Glutamate receptor 2 precursor 0.0029 0.0366 0.077
Echinococcus multilocularis nmda type glutamate receptor 0.0105 0.2359 0.2359
Schistosoma mansoni glutamate receptor NMDA 0.0029 0.0366 0.0886
Loa Loa (eye worm) calpain family protein 1 0.0047 0.0839 0.1764
Echinococcus multilocularis NMDA receptor 0.0029 0.0366 0.0366
Trypanosoma brucei THT1 - hexose transporter, putative 0.0034 0.0496 0.4196
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0172 0.4131 1
Schistosoma mansoni glucose transport protein 0.0111 0.2514 0.6087
Echinococcus multilocularis GPCR, family 2 0.0016 0.0025 0.0025
Trypanosoma brucei calpain-like protein, putative 0.002 0.0118 0.1001
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0111 0.2514 0.2514
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0029 0.0366 0.0366
Trypanosoma cruzi hexose transporter, putative 0.0019 0.0085 0.0716
Schistosoma mansoni hypothetical protein 0.0092 0.2034 0.4925
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0044 0.0765 0.0765
Plasmodium vivax calpain, putative 0.002 0.0118 0.0471
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0189 0.4577 0.9621
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0195 0.4758 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0075 0.1581 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0853 0.1792
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0044 0.0765 0.0765
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0029 0.0366 0.0366
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0075 0.1581 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0853 0.0853
Echinococcus multilocularis calpain 7 (C02 family) 0.002 0.0118 0.0118
Leishmania major hypothetical protein, conserved 0.006 0.1182 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0105 0.2359 0.2359
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.2514 0.5284
Loa Loa (eye worm) glutamate receptor 1 0.0029 0.0366 0.077
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.006 0.1182 0.2485
Trypanosoma cruzi hypothetical protein, conserved 0.006 0.1182 1
Plasmodium falciparum hexose transporter 0.0111 0.2514 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0044 0.0765 0.0765
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0029 0.0366 0.0366
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0025 0.0052
Loa Loa (eye worm) hypothetical protein 0.0067 0.1369 0.2877
Schistosoma mansoni calpain C (C02 family) 0.002 0.0118 0.0287
Schistosoma mansoni hypothetical protein 0.0016 0.0025 0.0059
Loa Loa (eye worm) calpain family protein 1 0.0067 0.1369 0.2877
Echinococcus granulosus glutamate receptor subunit protein glur 0.0029 0.0366 0.0366
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0135 0.3164 1
Trypanosoma brucei calpain-like protein, putative 0.002 0.0118 0.1001
Loa Loa (eye worm) glutamate receptor 2 0.0029 0.0366 0.077
Trypanosoma brucei kinesin, putative 0.002 0.0118 0.1001
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0118 0.1001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0853 0.2064
Trypanosoma brucei antigen, putative 0.002 0.0118 0.1001
Trypanosoma brucei THT1 - hexose transporter, putative 0.0034 0.0496 0.4196
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0025 0.0052
Loa Loa (eye worm) hypothetical protein 0.0189 0.4577 0.9621
Brugia malayi Glutamate receptor 1 precursor 0.0029 0.0366 0.077
Trypanosoma brucei glucose transporter, putative 0.0034 0.0496 0.4196
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.053 0.1115
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0496 0.1042
Trichomonas vaginalis sugar transporter, putative 0.0034 0.0496 0.1042
Trypanosoma brucei glucose transporter, putative 0.0034 0.0496 0.4196
Brugia malayi calpain 7 0.002 0.0118 0.0249
Schistosoma mansoni hypothetical protein 0.0036 0.053 0.1284
Trypanosoma brucei calpain-like protein, putative 0.002 0.0118 0.1001
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0118 0.1001
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0071 0.146 0.146
Echinococcus multilocularis calpain 5 0.002 0.0118 0.0118
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0118 0.1001
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0853 0.0853
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0118 0.1001
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0075 0.1581 0.4998
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0071 0.146 0.3534
Trichomonas vaginalis glucose transporter, putative 0.0034 0.0496 0.1042
Echinococcus granulosus voltage dependent calcium channel subunit 0.0179 0.4324 0.4324
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0118 0.1001
Brugia malayi calpain 5 0.002 0.0118 0.0249
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0118 0.1001
Leishmania major glucose transporter/membrane transporter D2, putative 0.0034 0.0496 0.4196
Echinococcus granulosus glutamate receptor 2 0.0044 0.0765 0.0765
Schistosoma mansoni serine-rich repeat protein 0.0092 0.2034 0.4925
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0029 0.0366 0.0366
Brugia malayi N-terminal motif family protein 0.0189 0.4577 0.9621
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0118 0.1001
Leishmania major glucose transporter, lmgt2 0.0034 0.0496 0.4196
Echinococcus multilocularis glutamate receptor 2 0.0044 0.0765 0.0765
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0195 0.4758 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0853 0.2064
Echinococcus multilocularis General substrate transporter 0.0095 0.2103 0.2103
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0853 0.0853
Echinococcus multilocularis hypothetical protein 0.002 0.0118 0.0118
Onchocerca volvulus 0.0195 0.4758 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.002 0.0118 0.1001
Trypanosoma brucei calpain-like protein, putative 0.002 0.0118 0.1001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0853 0.2064
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0029 0.0366 0.0366
Chlamydia trachomatis glutamine binding protein 0.0075 0.1581 0.5
Trypanosoma cruzi hexose transporter 0.0034 0.0496 0.4196
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0966 0.2031
Trypanosoma cruzi hypothetical protein, conserved 0.006 0.1182 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0966 0.2031
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0195 0.4758 1
Schistosoma mansoni glucose transport protein 0.0111 0.2514 0.6087
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0075 0.1581 0.3324
Trichomonas vaginalis sugar transporter, putative 0.0034 0.0496 0.1042
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0853 0.1792
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0195 0.4758 1
Toxoplasma gondii facilitative glucose transporter GT1 0.0111 0.2514 1
Trypanosoma brucei glucose transporter, putative 0.0034 0.0496 0.4196
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0075 0.1581 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0025 0.0025
Trypanosoma cruzi hexose transporter, putative 0.0034 0.0496 0.4196
Loa Loa (eye worm) calpain 0.002 0.0118 0.0249
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0111 0.2514 0.2514
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.006 0.1182 0.2485
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0966 0.2031
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0044 0.0765 0.0765
Schistosoma mansoni hypothetical protein 0.0016 0.0025 0.0059
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0044 0.0765 0.0765
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0044 0.0765 0.0765
Echinococcus granulosus calpain 0.002 0.0118 0.0118
Schistosoma mansoni calpain (C02 family) 0.002 0.0118 0.0287
Trypanosoma brucei THT1 - hexose transporter, putative 0.0034 0.0496 0.4196
Schistosoma mansoni glutamate receptor kainate 0.0029 0.0366 0.0886
Echinococcus multilocularis calpain 0.002 0.0118 0.0118
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.0118 0.1001
Brugia malayi calpain family protein 1 0.0067 0.1369 0.2877
Schistosoma mansoni hypothetical protein 0.0111 0.2514 0.6087
Trypanosoma brucei glucose transporter 2A 0.0034 0.0496 0.4196
Leishmania major kinesin, putative 0.002 0.0118 0.1001
Trichomonas vaginalis sugar transporter, putative 0.0034 0.0496 0.1042
Loa Loa (eye worm) hypothetical protein 0.0047 0.0839 0.1764
Echinococcus multilocularis calpain family protein 1, d 0.0047 0.0839 0.0839
Echinococcus granulosus glutamate NMDA receptor subunit 0.0029 0.0366 0.0366
Echinococcus multilocularis calpain A 0.0071 0.146 0.146
Schistosoma mansoni glutamate receptor kainate 0.0029 0.0366 0.0886
Echinococcus granulosus General substrate transporter 0.0095 0.2103 0.2103
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0111 0.2514 0.2514
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0195 0.4758 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.1369 0.2877
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0044 0.0765 0.0765
Brugia malayi calpain family protein 1 0.0067 0.1369 0.2877
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0025 0.0052
Loa Loa (eye worm) hypothetical protein 0.0079 0.1685 0.3542
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0111 0.2514 0.2514
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0195 0.4758 1
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0029 0.0366 0.0366
Echinococcus granulosus calpain A 0.0071 0.146 0.146
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0111 0.2514 0.2514
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0025 0.0025
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0195 0.4758 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0111 0.2514 0.2514
Schistosoma mansoni calpain-7 (C02 family) 0.002 0.0118 0.0287
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.0118 0.1001
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0044 0.0765 0.0765
Onchocerca volvulus 0.0047 0.0839 0.1764
Loa Loa (eye worm) calpain 5 0.002 0.0118 0.0249
Leishmania major glucose transporter, lmgt1 0.0034 0.0496 0.4196
Echinococcus granulosus GPCR family 2 0.0016 0.0025 0.0025
Trypanosoma cruzi kinesin, putative 0.002 0.0118 0.1001
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0853 0.0853
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0195 0.4758 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 mM Inhibitory concentration of compound to block the binding of sLE Xto E-selectin ChEMBL. 11229747

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

1 literature reference was collected for this gene.

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