Detailed information for compound 913982

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 881.14 | Formula: C48H80O14
  • H donors: 8 H acceptors: 8 LogP: 5.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
  • InChi: 1S/C48H80O14/c1-22(2)25-13-16-45(7)19-20-47(9)26(31(25)45)11-12-29-46(8)17-15-30(44(5,6)28(46)14-18-48(29,47)10)60-43-40(62-42-37(55)35(53)33(51)24(4)58-42)38(56)39(27(21-49)59-43)61-41-36(54)34(52)32(50)23(3)57-41/h23-43,49-56H,1,11-21H2,2-10H3/t23-,24-,25-,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43-,45+,46-,47+,48+/m0/s1
  • InChiKey: RDUACZLLFLDIDU-QYWSFYSASA-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 0.007 0.0083 0.0075
Entamoeba histolytica hypothetical protein 0.004 0.0024 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0039 0.0022 0.0013
Echinococcus multilocularis chromobox protein 1 0.0077 0.0097 0.0089
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.0206 0.0206
Loa Loa (eye worm) PHD-finger family protein 0.0032 0.0009 0.0009
Brugia malayi MH2 domain containing protein 0.0132 0.0206 0.0206
Giardia lamblia PHD finger protein 15 0.0032 0.0009 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.003 0.003
Brugia malayi TAR-binding protein 0.007 0.0083 0.0083
Brugia malayi RNA binding protein 0.007 0.0083 0.0083
Plasmodium falciparum phd finger protein, putative 0.0032 0.0009 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0054 0.0054
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0022 0.0013
Echinococcus granulosus jumonji domain containing protein 0.0045 0.0034 0.0025
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.0022 0.0022
Entamoeba histolytica hypothetical protein 0.004 0.0024 0.5
Echinococcus granulosus chromobox protein 1 0.0077 0.0097 0.0089
Schistosoma mansoni sodium-bile acid cotransporter related 0.2057 0.4022 0.4017
Schistosoma mansoni hypothetical protein 0.004 0.0024 0.0015
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0045 0.0045
Schistosoma mansoni chromobox protein 0.0077 0.0097 0.0089
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0045 0.0036
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.003 0.2714
Loa Loa (eye worm) TAR-binding protein 0.007 0.0083 0.0083
Echinococcus multilocularis sodium bile acid cotransporter 0.5073 1 1
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0037 0.3419
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0024 0.0015
Toxoplasma gondii PHD-finger domain-containing protein 0.0032 0.0009 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.0083 0.0075
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.0076 0.0076
Echinococcus granulosus chromobox protein 1 0.0077 0.0097 0.0089
Echinococcus multilocularis chromobox protein 1 0.0077 0.0097 0.0089
Trichomonas vaginalis chromobox protein, putative 0.0077 0.0097 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0012 0.0012
Toxoplasma gondii PHD-finger domain-containing protein 0.0032 0.0009 1
Echinococcus granulosus sodium bile acid cotransporter 0.5073 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.0206 0.0206
Entamoeba histolytica hypothetical protein 0.004 0.0024 0.5
Entamoeba histolytica hypothetical protein 0.004 0.0024 0.5
Brugia malayi chromobox protein homolog 3 0.0043 0.003 0.003
Schistosoma mansoni tar DNA-binding protein 0.007 0.0083 0.0075
Echinococcus multilocularis jumonji domain containing protein 0.0045 0.0034 0.0025
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0045 0.0036
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0105 0.0154 0.0145
Onchocerca volvulus 0.5073 1 1
Loa Loa (eye worm) heterochromatin protein 1 0.0077 0.0097 0.0097
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0045 0.0036
Loa Loa (eye worm) hypothetical protein 0.0032 0.0009 0.0009
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.0083 0.0083
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0045 0.0036
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.0037 0.0028
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0024 0.0015
Trichomonas vaginalis chromobox protein, putative 0.0077 0.0097 1
Brugia malayi jmjC domain containing protein 0.0039 0.0022 0.0022
Leishmania major hypothetical protein, conserved 0.0028 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.007 0.0083 0.0075
Onchocerca volvulus 0.0034 0.0012 0.0003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0045 0.0036
Schistosoma mansoni sodium-bile acid cotransporter 0.3016 0.5923 0.5919
Schistosoma mansoni chromobox protein 0.0077 0.0097 0.0089
Schistosoma mansoni jumonji domain containing protein 0.0084 0.0111 0.0102
Brugia malayi Bromodomain containing protein 0.0032 0.0009 0.0009
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.5073 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0045 0.0045
Loa Loa (eye worm) RNA binding protein 0.007 0.0083 0.0083
Plasmodium vivax hypothetical protein, conserved 0.0032 0.0009 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.0083 0.0075
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0024 0.0015
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.003 0.0022
Brugia malayi hypothetical protein 0.004 0.0024 0.0024
Brugia malayi PHD-finger family protein 0.0032 0.0009 0.0009
Brugia malayi RNA recognition motif domain containing protein 0.007 0.0083 0.0083
Schistosoma mansoni tar DNA-binding protein 0.007 0.0083 0.0075
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0 0.5
Brugia malayi Heterochromatin protein 1 0.0077 0.0097 0.0097
Echinococcus multilocularis sodium bile acid cotransporter 0.5073 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.0022 0.0013
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0045 0.0036
Echinococcus granulosus sodium bile acid cotransporter 0.5073 1 1
Echinococcus granulosus sodium bile acid cotransporter 0.5073 1 1
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0037 0.3419
Loa Loa (eye worm) hypothetical protein 0.5073 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.003 0.2714
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0022 0.0013
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0105 0.0154 0.0145
Echinococcus multilocularis sodium bile acid cotransporter 0.5073 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0045 0.0036
Brugia malayi jmjC domain containing protein 0.0105 0.0154 0.0154
Echinococcus multilocularis tar DNA binding protein 0.007 0.0083 0.0075

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 umol/L Cytotoxicity against human PC3 cells by resazurin reduction test ChEMBL. 19285391
IC50 (functional) > 50 umol/L Cytotoxicity against human MCF7 cells by resazurin reduction test ChEMBL. 19285391
IC50 (functional) > 50 umol/L Cytotoxicity against human DLD1 cells by resazurin reduction test ChEMBL. 19285391
IC50 (functional) > 50 umol/L Cytotoxicity against human A549 cells by resazurin reduction test ChEMBL. 19285391

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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