Detailed information for compound 401092

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2450.15 | Formula: C113H209N7O41S4
  • H donors: 23 H acceptors: 23 LogP: 6.84 Rotable bonds: 117
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCCCC/C=C\CCCCCCCCOC(COCCCCCCCC/C=C\CCCCCCCC)COCCOCCOCCOCCNC(=O)C(NC(=O)C(NC(=O)COCCOCCS[C@@H]1OC(CO)[C@H]([C@H]([C@@H]1O)O)O)CCCCNC(=O)COCCOCCS[C@@H]1OC(CO)[C@H]([C@H]([C@@H]1O)O)O)CCCCNC(=O)C(NC(=O)COCCOCCS[C@@H]1OC(CO)[C@H]([C@H]([C@@H]1O)O)O)CCCCNC(=O)COCCOCCS[C@@H]1OC(CO)[C@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C113H209N7O41S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-48-151-77-83(157-49-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)78-152-60-55-146-54-53-145-52-51-144-50-47-117-108(142)85(120-109(143)86(119-94(128)82-156-64-59-150-68-72-165-113-106(140)102(136)98(132)90(76-124)161-113)43-34-37-45-115-92(126)80-154-62-57-148-66-70-163-111-104(138)100(134)96(130)88(74-122)159-111)42-35-38-46-116-107(141)84(118-93(127)81-155-63-58-149-67-71-164-112-105(139)101(135)97(131)89(75-123)160-112)41-33-36-44-114-91(125)79-153-61-56-147-65-69-162-110-103(137)99(133)95(129)87(73-121)158-110/h17-20,83-90,95-106,110-113,121-124,129-140H,3-16,21-82H2,1-2H3,(H,114,125)(H,115,126)(H,116,141)(H,117,142)(H,118,127)(H,119,128)(H,120,143)/b19-17-,20-18-/t83?,84?,85?,86?,87?,88?,89?,90?,95-,96-,97-,98-,99-,100-,101-,102-,103?,104+,105+,106+,110+,111?,112?,113?/m1/s1
  • InChiKey: HWITYJREZSDBNT-ZNWJYPPQSA-N  


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
Schistosoma mansoni hypothetical protein 0.0031 0.0049 0.0068
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0049 0.0068
Loa Loa (eye worm) Carm1-pending protein 0.0376 0.7299 1
Leishmania major DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.1368 0.1874
Schistosoma mansoni DNA polymerase eta 0.0063 0.072 0.0986
Loa Loa (eye worm) hypothetical protein 0.006 0.0655 0.0898
Loa Loa (eye worm) hypothetical protein 0.0354 0.6834 0.9363
Echinococcus multilocularis neuroligin 0.006 0.0655 0.0898
Brugia malayi hypothetical protein 0.0148 0.2515 0.2515
Onchocerca volvulus 0.006 0.0655 0.0994
Schistosoma mansoni hypothetical protein 0.0031 0.0049 0.0068
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.0171 0.009
Echinococcus granulosus protein arginine N methyltransferase 7 0.0034 0.0109 0.0149
Loa Loa (eye worm) protein arginine N-methyltransferase 0.0034 0.0109 0.0149
Schistosoma mansoni neuroligin 3 (S09 family) 0.006 0.0655 0.0898
Echinococcus multilocularis geminin 0.0167 0.2893 0.3964
Brugia malayi Protein arginine N-methyltransferase 0.0034 0.0109 0.0109
Echinococcus granulosus acetylcholinesterase 0.0354 0.6834 0.9363
Loa Loa (eye worm) hypothetical protein 0.006 0.0655 0.0898
Onchocerca volvulus 0.006 0.0655 0.0994
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Entamoeba histolytica hypothetical protein 0.0035 0.0141 0.3693
Brugia malayi hypothetical protein 0.006 0.0655 0.0655
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0038 0.0195 0.0124
Mycobacterium tuberculosis Carboxylesterase LipT 0.006 0.0655 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0038 0.0195 0.0267
Schistosoma mansoni jumonji domain containing protein 0.0075 0.0963 0.132
Echinococcus granulosus neuroligin 0.006 0.0655 0.0898
Toxoplasma gondii bicoid-interacting protein BIN3 0.0034 0.0109 0.0149
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Echinococcus granulosus geminin 0.0167 0.2893 0.3964
Echinococcus granulosus para nitrobenzyl esterase 0.006 0.0655 0.0898
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Brugia malayi Carboxylesterase family protein 0.006 0.0655 0.0655
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.006 0.0655 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0354 0.6834 0.9363
Loa Loa (eye worm) hypothetical protein 0.0362 0.6997 0.9587
Trypanosoma cruzi DNA polymerase eta, putative 0.0063 0.072 0.0887
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0049 0.0068
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0126 0.0173
Onchocerca volvulus 0.0343 0.6589 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.3283 0.4497
Echinococcus multilocularis carboxylesterase 5A 0.0354 0.6834 0.9363
Trichomonas vaginalis DNA polymerase eta, putative 0.0038 0.0195 0.1569
Entamoeba histolytica hypothetical protein 0.0035 0.0141 0.3693
Loa Loa (eye worm) hypothetical protein 0.0098 0.1455 0.1993
Echinococcus multilocularis GPCR, family 2 0.0031 0.0049 0.0068
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0354 0.6834 0.9363
Schistosoma mansoni gliotactin 0.006 0.0655 0.0898
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0141 0.0193
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.006 0.0655 0.0898
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.006 0.0655 0.0898
Brugia malayi Carm1-pending protein 0.0376 0.7299 0.7299
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0034 0.0109 0.0149
Plasmodium falciparum phd finger protein, putative 0.0029 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.006 0.0655 0.0898
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0038 0.0195 0.0267
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0126 0.0173
Leishmania major DNA polymerase eta, putative 0.0037 0.0171 0.009
Loa Loa (eye worm) hypothetical protein 0.0354 0.6834 0.9363
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0049 0.0049
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.0376 0.7299 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Loa Loa (eye worm) carboxylesterase 0.006 0.0655 0.0898
Schistosoma mansoni acetylcholinesterase 0.006 0.0655 0.0898
Trypanosoma brucei DNA polymerase eta, putative 0.0063 0.072 0.0887
Echinococcus granulosus histone arginine methyltransferase CARMER 0.0376 0.7299 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0038 0.0195 0.1569
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.0171 0.0234
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0195 0.0124
Mycobacterium ulcerans carboxylesterase, LipT 0.006 0.0655 1
Brugia malayi hypothetical protein 0.0034 0.0109 0.0109
Echinococcus multilocularis BC026374 protein (S09 family) 0.006 0.0655 0.0898
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Loa Loa (eye worm) carboxylesterase 0.0354 0.6834 0.9363
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0362 0.6997 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0655 0.0898
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1861 0.2549
Brugia malayi Carboxylesterase family protein 0.0354 0.6834 0.6834
Echinococcus multilocularis dna polymerase kappa 0.0038 0.0195 0.0267
Brugia malayi jmjC domain containing protein 0.0035 0.0126 0.0126
Brugia malayi ImpB/MucB/SamB family protein 0.0063 0.072 0.072
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0195 0.0124
Schistosoma mansoni BC026374 protein (S09 family) 0.006 0.0655 0.0898
Brugia malayi Carboxylesterase family protein 0.006 0.0655 0.0655
Trichomonas vaginalis spcc417.12 protein, putative 0.006 0.0655 1
Echinococcus granulosus methyltransferase protein 5 0.0034 0.0109 0.0149
Trypanosoma brucei unspecified product 0.0038 0.0195 0.0124
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Onchocerca volvulus 0.0236 0.4362 0.662
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Loa Loa (eye worm) hypothetical protein 0.0067 0.0804 0.1102
Brugia malayi Carboxylesterase family protein 0.006 0.0655 0.0655
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.1455 0.1455
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0038 0.0195 0.0267
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.064 0.0877
Plasmodium vivax hypothetical protein, conserved 0.0029 0 0.5
Echinococcus multilocularis dna polymerase eta 0.0063 0.072 0.0986
Echinococcus granulosus family S9 non peptidase ue S09 family 0.006 0.0655 0.0898
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0235 0.0323
Brugia malayi Carboxylesterase family protein 0.0354 0.6834 0.6834
Brugia malayi hypothetical protein 0.0035 0.0141 0.0141
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0804 0.0804
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0038 0.0195 0.0267
Schistosoma mansoni hypothetical protein 0.0035 0.0141 0.0193
Echinococcus multilocularis acetylcholinesterase 0.0354 0.6834 0.9363
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0362 0.6997 0.6997
Schistosoma mansoni hypothetical protein 0.0034 0.0109 0.0149
Entamoeba histolytica hypothetical protein 0.0035 0.0141 0.3693
Schistosoma mansoni protein arginine n-methyltransferase 0.0376 0.7299 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0109 0.0149
Echinococcus granulosus BC026374 protein S09 family 0.006 0.0655 0.0898
Loa Loa (eye worm) hypothetical protein 0.006 0.0655 0.0898
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0049 0.0068
Schistosoma mansoni hypothetical protein 0.0167 0.2893 0.3964
Onchocerca volvulus 0.006 0.0655 0.0994
Brugia malayi ImpB/MucB/SamB family protein 0.0038 0.0195 0.0195
Echinococcus granulosus carboxylesterase 5A 0.0354 0.6834 0.9363
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1861 0.2549
Onchocerca volvulus 0.006 0.0655 0.0994
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0126 0.0173
Leishmania major DNA polymerase eta, putative 0.0063 0.072 0.0887
Echinococcus multilocularis para nitrobenzyl esterase 0.006 0.0655 0.0898
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0049 0.0068
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Loa Loa (eye worm) hypothetical protein 0.0049 0.043 0.0588
Entamoeba histolytica hypothetical protein 0.0035 0.0141 0.3693
Trypanosoma brucei C-8 sterol isomerase, putative 0.0362 0.6997 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.2515 0.3446
Loa Loa (eye worm) hypothetical protein 0.006 0.0655 0.0898
Schistosoma mansoni hypothetical protein 0.0031 0.0049 0.0068
Brugia malayi jmjC domain containing protein 0.0094 0.1368 0.1368
Schistosoma mansoni hypothetical protein 0.0067 0.0804 0.1102
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0126 0.0173
Loa Loa (eye worm) hypothetical protein 0.0031 0.0049 0.0068
Loa Loa (eye worm) hypothetical protein 0.006 0.0655 0.0898
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.006 0.0655 0.0898
Schistosoma mansoni hypothetical protein 0.0031 0.0049 0.0068
Loa Loa (eye worm) hypothetical protein 0.0063 0.072 0.0986
Echinococcus granulosus jumonji domain containing protein 0.004 0.0235 0.0323
Echinococcus granulosus acetylcholinesterase 0.0354 0.6834 0.9363
Echinococcus multilocularis acetylcholinesterase 0.0354 0.6834 0.9363
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0126 0.0173
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0049 0.0068
Onchocerca volvulus 0.0148 0.2515 0.3817
Brugia malayi Carboxylesterase family protein 0.006 0.0655 0.0655
Leishmania major C-8 sterol isomerase-like protein 0.0362 0.6997 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.1455 0.1455
Entamoeba histolytica deoxycytidyl transferase, putative 0.0038 0.0195 1
Echinococcus granulosus dna polymerase eta 0.0063 0.072 0.0986
Schistosoma mansoni hypothetical protein 0.0167 0.2893 0.3964
Brugia malayi Pax transcription factor protein 2 0.0236 0.4362 0.4362
Echinococcus granulosus dna polymerase kappa 0.0038 0.0195 0.0267
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.006 0.0655 1
Echinococcus granulosus GPCR family 2 0.0031 0.0049 0.0068
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0195 0.0124
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.006 0.0655 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0236 0.4362 0.5976
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0141 0.0193
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.0376 0.7299 1
Toxoplasma gondii histone arginine methyltransferase PRMT3 0.0034 0.0109 0.0149
Loa Loa (eye worm) carboxylesterase 0.006 0.0655 0.0898
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Giardia lamblia DINP protein human, muc B family 0.0038 0.0195 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0141 0.0193
Onchocerca volvulus 0.006 0.0655 0.0994
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.1455 0.1993
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0195 0.0124
Loa Loa (eye worm) hypothetical protein 0.006 0.0655 0.0898
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.1368 0.1874
Schistosoma mansoni terminal deoxycytidyl transferase 0.0038 0.0195 0.0267
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0049 0.0049
Brugia malayi MH2 domain containing protein 0.0117 0.1861 0.1861

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 20 mM Mannose concentrations required for 50% turbidity reduction n the Surface of Liposomes ChEMBL. 12852965
IC50 (functional) = 30 mM Mannose concentrations required for 50% turbidity reduction n the Surface of Liposomes ChEMBL. 12852965
IC50 (functional) = 50 mM Mannose concentrations required for 50% turbidity reduction n the Surface of Liposomes ChEMBL. 12852965
Rate of turbidity change (binding) = 0.81 Determination of the Mannose Residues on the Surface of Liposomes ChEMBL. 12852965
Rate of turbidity change (binding) = 3.1 Determination of the Mannose Residues on the Surface of Liposomes ChEMBL. 12852965
Rate of turbidity change (binding) = 3.82 Determination of the Mannose Residues on the Surface of Liposomes ChEMBL. 12852965

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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