Detailed information for compound 400746

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 974.247 | Formula: C52H79NO14S
  • H donors: 3 H acceptors: 4 LogP: 4.49 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O[C@H]3C[C@H](OC)[C@@H]([C@@H](O3)C)SCCNC(=O)C)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3)O)O)C
  • InChi: 1S/C52H79NO14S/c1-12-28(2)46-31(5)18-19-51(67-46)26-38-23-37(66-51)17-16-30(4)45(29(3)14-13-15-36-27-60-49-44(55)32(6)22-39(50(56)63-38)52(36,49)57)64-42-24-40(58-10)47(33(7)61-42)65-43-25-41(59-11)48(34(8)62-43)68-21-20-53-35(9)54/h13-16,18-19,22,28-29,31,33-34,37-49,55,57H,12,17,20-21,23-27H2,1-11H3,(H,53,54)/b14-13+,30-16+,36-15+/t28?,29-,31-,33-,34-,37+,38-,39-,40-,41-,42-,43-,44+,45-,46+,47-,48+,49+,51+,52+/m0/s1
  • InChiKey: LMVLMLXNCROMGK-ULBHLQHZSA-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
Echinococcus granulosus tar DNA binding protein 0.0074 0.1262 0.0231
Leishmania major hexokinase, putative 0.0178 0.4121 0.4332
Schistosoma mansoni hexokinase 0.0178 0.4121 1
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.0375 0.9514 1
Brugia malayi latrophilin 2 splice variant baaae 0.0143 0.3155 0.6355
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.1055 0.2125
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0209 0.4965 1
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.0375 0.9514 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0 0.5
Echinococcus multilocularis hexokinase type 2 0.0178 0.4121 0.3428
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.0375 0.9514 1
Brugia malayi hexokinase 0.0178 0.4121 0.8301
Loa Loa (eye worm) hypothetical protein 0.0057 0.082 0.1651
Echinococcus multilocularis hexokinase 0.0178 0.4121 0.3428
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.1262 0.2541
Brugia malayi RNA binding protein 0.0074 0.1262 0.2541
Treponema pallidum hexokinase (hxk) 0.0178 0.4121 0.5
Brugia malayi Hexokinase family protein 0.0112 0.2304 0.4641
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.0375 0.9514 1
Loa Loa (eye worm) TAR-binding protein 0.0074 0.1262 0.2541
Loa Loa (eye worm) hexokinase type II 0.0178 0.4121 0.8301
Echinococcus granulosus hexokinase 0.0178 0.4121 0.3428
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0 0.5
Loa Loa (eye worm) hexokinase 0.0178 0.4121 0.8301
Mycobacterium ulcerans hypothetical protein 0.0028 0 0.5
Schistosoma mansoni hypothetical protein 0.0066 0.1055 0.0713
Onchocerca volvulus 0.0057 0.082 0.1988
Leishmania major vacuolar-type proton translocating pyrophosphatase 1, putative 0.0375 0.9514 1
Echinococcus multilocularis hexokinase 0.0178 0.4121 0.3428
Onchocerca volvulus 0.0112 0.2304 0.5591
Brugia malayi Latrophilin receptor protein 2 0.0066 0.1055 0.2125
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0028 0 0.5
Brugia malayi Hexokinase family protein 0.0055 0.0754 0.1519
Onchocerca volvulus Hexokinase homolog 0.0112 0.2304 0.5591
Echinococcus multilocularis tar DNA binding protein 0.0074 0.1262 0.0231
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.0375 0.9514 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.2571 0.5179
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1262 0.1339
Echinococcus granulosus hexokinase 0.0178 0.4121 0.3428
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1262 0.1339
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.1055 0.2125
Echinococcus granulosus hexokinase type 2 0.0178 0.4121 0.3428
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase 0.0375 0.9514 1
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.0375 0.9514 1
Onchocerca volvulus 0.0178 0.4121 1
Onchocerca volvulus 0.0178 0.4121 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1262 0.1339
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0209 0.4965 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0796 0.1603
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.0375 0.9514 1
Loa Loa (eye worm) hexokinase 0.0055 0.0754 0.1519
Schistosoma mansoni hypothetical protein 0.0143 0.3155 0.7074
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0 0.5
Loa Loa (eye worm) hexokinase 0.0178 0.4121 0.8301
Entamoeba histolytica hexokinase 2 0.0178 0.4121 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0028 0 0.5
Echinococcus granulosus hexokinase 0.0178 0.4121 0.3428
Onchocerca volvulus 0.0178 0.4121 1
Schistosoma mansoni hypothetical protein 0.0066 0.1055 0.0713
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.1262 0.2541
Schistosoma mansoni hypothetical protein 0.0066 0.1055 0.0713
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0028 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0796 0.1603
Brugia malayi Calcitonin receptor-like protein seb-1 0.0209 0.4965 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0028 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0074 0.1262 0.2541
Entamoeba histolytica hexokinase 1 0.0178 0.4121 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1262 0.1339
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0143 0.3155 0.6355
Loa Loa (eye worm) hypothetical protein 0.0066 0.1055 0.2125
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.0375 0.9514 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1262 0.1339
Echinococcus multilocularis tumor protein p63 0.0393 1 1
Brugia malayi Hexokinase family protein 0.0178 0.4121 0.8301
Leishmania major hexokinase, putative 0.0178 0.4121 0.4332
Brugia malayi TAR-binding protein 0.0074 0.1262 0.2541
Schistosoma mansoni hypothetical protein 0.0066 0.1055 0.0713
Loa Loa (eye worm) hexokinase 0.0112 0.2304 0.4641
Brugia malayi hexokinase type II 0.0057 0.0796 0.1603
Echinococcus multilocularis hexokinase 0.0178 0.4121 0.3428
Loa Loa (eye worm) hypothetical protein 0.0209 0.4965 1

Activities

Activity type Activity value Assay description Source Reference
ED85 (functional) = 0.031 mg kg-1 Tested in vivo for the biological efficacy using Trichostrongylus colubriformis gerbil assay ChEMBL. No reference
IC100 (functional) = 870 ng ml-1 Tested in vitro for the biological efficacy using Artemia salina (brine shrimp) immobilization assay ChEMBL. No reference
IC50 (functional) = 0.127 ng ml-1 Tested in vitro for the biological efficacy using Caenorhabditis elegans binding assay ChEMBL. No reference
IC50 (functional) = 0.127 ng ml-1 Tested in vitro for the biological efficacy using Caenorhabditis elegans binding assay ChEMBL. No reference
Mortality (functional) = 29 % Tested for acaricidal efficacy using a Tetranychus urticae (two-spotted spider mite, TSSM) contact assay ChEMBL. No reference
Reduction (functional) = 51 % Tested for the anthelmintic efficacy against Trichostrongylus colubriformis at 0.1 mg/kg ; range is 51-75% ChEMBL. No reference
Reduction (functional) = 91 % Tested for anthelmintic efficacy against Haemonchus contortus at 0.1 mg/kg; range is 91-100% ChEMBL. No reference
Reduction (functional) = 91 % Tested for the anthelmintic efficacy against Ostertagia circumcincta at 0.1 mg/kg; range is 91-100% ChEMBL. No reference
Reduction (functional) = 91 % Tested for the anthelmintic efficacy against Trichostongylus axei at 0.1 mg/kg; range is 91-100% ChEMBL. No reference
Reduction (functional) = 91 % Tested for the anthelmintic efficacy against Cooperia curticei at 0.1 mg/kg; range is 91-100% ChEMBL. No reference
Reduction (functional) = 91 % Tested for the anthelmintic efficacy against Oesphagostomum columbianum at 0.1 mg/kg ; range is 91-100% ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Caenorhabditis elegans ChEMBL23

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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