Detailed information for compound 405758

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1037.15 | Formula: C52H76O21
  • H donors: 12 H acceptors: 14 LogP: 3.08 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCC/C=C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2OC(=O)/C=C/C=C/C[C@@H](/C=C/C=C/CCCCC)O)O)c2c(O)cc(cc2CO)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
  • InChi: 1S/C52H76O21/c1-3-5-7-9-11-13-15-19-23-38(59)67-30-37-42(62)44(64)50(73-51-45(65)43(63)41(61)35(28-54)69-51)52(70-37)72-47-36(29-55)68-48(40-31(27-53)25-33(57)26-34(40)58)46(66)49(47)71-39(60)24-20-16-18-22-32(56)21-17-14-12-10-8-6-4-2/h12-21,23-26,32,35-37,41-58,61-66H,3-11,22,27-30H2,1-2H3/b14-12+,15-13+,18-16+,21-17+,23-19+,24-20+/t32-,35-,36-,37-,41+,42+,43+,44+,45-,46+,47-,48+,49-,50-,51+,52+/m1/s1
  • InChiKey: BJVWQAAUCAWZCN-RUMAUXSFSA-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
Entamoeba histolytica DNA repair and recombination protein, putative 0.3532 1 1
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0187 0.0375 0.5
Entamoeba histolytica hypothetical protein, conserved 0.3532 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3532 1 1
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0187 0.0375 0.0375
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0187 0.0375 0.0375
Loa Loa (eye worm) hypothetical protein 0.0769 0.2049 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3532 1 1
Brugia malayi hypothetical protein 0.0187 0.0375 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0769 0.2049 0.2049
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0057 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0187 0.0375 0.1832
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0187 0.0375 0.0375
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3532 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3532 1 1
Giardia lamblia Rrm3p helicase 0.3532 1 1
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.0187 0.0375 0.0375
Giardia lamblia Hypothetical protein 0.0187 0.0375 0.0375
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3532 1 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.0375 0.1832
Brugia malayi Nucleoside transporter family protein 0.0187 0.0375 1
Echinococcus granulosus equilibrative nucleoside transporter 0.0187 0.0375 0.0375
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3532 1 1
Echinococcus multilocularis serotonin receptor 0.0769 0.2049 0.2049
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0187 0.0375 0.0375
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3532 1 1
Loa Loa (eye worm) hypothetical protein 0.0769 0.2049 1
Echinococcus granulosus equilibrative nucleoside transporter 3 0.0187 0.0375 0.0375
Trichomonas vaginalis conserved hypothetical protein 0.3532 1 1
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0155 0.0282 0.0282
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0187 0.0375 0.0375
Echinococcus granulosus biogenic amine 5HT receptor 0.0769 0.2049 0.2049
Schistosoma mansoni hypothetical protein 0.3532 1 1
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0187 0.0375 0.5
Echinococcus multilocularis serotonin receptor 0.0769 0.2049 0.2049
Loa Loa (eye worm) hypothetical protein 0.0187 0.0375 0.1832
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3532 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.78 ug ml-1 Minimum inhibitory concentration against Candida albicans (579a) in the presence of serum ChEMBL. No reference
MIC (functional) = 0.78 ug ml-1 Minimum inhibitory concentration against Candida albicans (579a) in the presence of serum ChEMBL. No reference
MIC (functional) = 1.56 ug ml-1 Minimum inhibitory concentration against Candida albicans (ATCC 10231) in the presence of serum ChEMBL. No reference
MIC (functional) = 1.56 ug ml-1 Minimum inhibitory concentration against Candida albicans (CCH 442) in the presence of serum ChEMBL. No reference
MIC (functional) = 1.56 ug ml-1 Minimum inhibitory concentration against Candida albicans (ATCC 38247) in the presence of serum ChEMBL. No reference
MIC (functional) = 1.56 ug ml-1 Minimum inhibitory concentration against Candida albicans (ATCC 10231) in the presence of serum ChEMBL. No reference
MIC (functional) = 1.56 ug ml-1 Minimum inhibitory concentration against Candida albicans (CCH 442) in the presence of serum ChEMBL. No reference
MIC (functional) = 1.56 ug ml-1 Minimum inhibitory concentration against Candida albicans (ATCC 38247) in the presence of serum ChEMBL. No reference
MIC (functional) = 3.12 ug ml-1 Minimum inhibitory concentration against Candida albicans (ATCC 62376) in the presence of serum ChEMBL. No reference
MIC (functional) = 3.12 ug ml-1 Minimum inhibitory concentration against Candida albicans (ATCC 62376) in the presence of serum ChEMBL. No reference
MIC (functional) > 100 ug ml-1 Minimum inhibitory concentration against Candida albicans (ATCC 10231) in the absence of serum. ChEMBL. No reference
MIC (functional) > 100 ug ml-1 Minimum inhibitory concentration against Candida albicans (579a) in the absence of serum. ChEMBL. No reference
MIC (functional) > 100 ug ml-1 Minimum inhibitory concentration against Candida albicans (CCH 442) in the absence of serum. ChEMBL. No reference
MIC (functional) > 100 ug ml-1 Minimum inhibitory concentration against Candida albicans (ATCC 38247) in the absence of serum. ChEMBL. No reference
MIC (functional) > 100 ug ml-1 Minimum inhibitory concentration against Candida albicans (ATCC 62376) in the absence of serum. ChEMBL. No reference
MIC (functional) > 100 ug ml-1 Minimum inhibitory concentration against Candida albicans (ATCC 10231) in the absence of serum. ChEMBL. No reference
MIC (functional) > 100 ug ml-1 Minimum inhibitory concentration against Candida albicans (579a) in the absence of serum. ChEMBL. No reference
MIC (functional) > 100 ug ml-1 Minimum inhibitory concentration against Candida albicans (CCH 442) in the absence of serum. ChEMBL. No reference
MIC (functional) > 100 ug ml-1 Minimum inhibitory concentration against Candida albicans (ATCC 38247) in the absence of serum. ChEMBL. No reference
MIC (functional) > 100 ug ml-1 Minimum inhibitory concentration against Candida albicans (ATCC 62376) in the absence of serum. ChEMBL. No reference

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

No literature references available for this target.

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