Detailed information for compound 2122879

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 890.273 | Formula: C56H42O11
  • H donors: 9 H acceptors: 9 LogP: 10.17 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 3
  • SMILES: Oc1ccc(cc1)[C@@H]1[C@@H](c2cc(ccc2O)/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(c2)O)[C@H](O3)c2ccc(cc2)O)c2cccc3c2[C@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O
  • InChi: InChI=1S/C56H42O11/c57-34-13-7-29(8-14-34)49-51(41-2-1-3-46-53(41)54(43-25-40(63)26-45(65)52(43)49)56(66-46)31-11-17-36(59)18-12-31)42-20-28(5-19-44(42)64)4-6-32-21-39(62)27-47-48(32)50(33-22-37(60)24-38(61)23-33)55(67-47)30-9-15-35(58)16-10-30/h1-27,49-51,54-65H/b6-4+/t49-,50+,51-,54+,55-,56-/m1/s1
  • InChiKey: OFJADEJCJLLXFW-IFKMBAQESA-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
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0208 0.5
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1494 0.1001
Giardia lamblia DINP protein human, muc B family 0.0019 0.0547 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0547 0.0347
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1494 0.1001
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0547 0.5
Mycobacterium ulcerans hypothetical protein 0.0023 0.1494 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.1494 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1494 0.1313
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.1494 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0547 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0547 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0547 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0547 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.1494 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1494 1
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0208 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.4127 0.3787
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0547 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0547 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.1494 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0208 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.1494 0.2644
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0547 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.4127 0.3787
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0547 0.3665
Onchocerca volvulus 0.0023 0.1494 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.1494 0.2644
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0547 0.2642
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.1494 1
Entamoeba histolytica hypothetical protein 0.0035 0.4127 1
Brugia malayi TAR-binding protein 0.0062 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0547 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.1494 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.4127 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0547 0.3665
Echinococcus granulosus tar DNA binding protein 0.0062 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0547 0.5
Trypanosoma brucei unspecified product 0.0019 0.0547 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0062 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0547 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0547 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0547 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0547 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.4127 0.3787
Entamoeba histolytica hypothetical protein 0.0035 0.4127 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1494 0.1313
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0208 0.139
Loa Loa (eye worm) RNA binding protein 0.0062 1 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1494 0.1001
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.4127 0.3787
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1494 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1494 0.1313
Echinococcus multilocularis tar DNA binding protein 0.0062 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1494 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.1494 0.2644
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0547 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.0347
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0547 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.1494 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1494 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1494 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.1494 1
Entamoeba histolytica hypothetical protein 0.0035 0.4127 1
Brugia malayi hypothetical protein 0.0035 0.4127 0.3787
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1494 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0547 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0547 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0547 0.2642
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0547 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0547 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0547 0.5
Loa Loa (eye worm) TAR-binding protein 0.0062 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Activation of TACE in human SH-SY5Y cells at 8 uM after 10 hrs by fluorescence assay ChEMBL. 26675439
Inhibition (binding) Inhibition of BACE1 in mouse N2A cells at 8 uM after 10 hrs by fluorescence plate reader analysis ChEMBL. 26675439
Inhibition (binding) Inhibition of BACE1 in mouse N2A cells expressing human APP695 assessed as reduction in amyloid beta42 level after 10 hrs by sandwich ELISA ChEMBL. 26675439
Inhibition (binding) Inhibition of BACE1 in mouse N2A cells expressing human APP695 assessed as reduction in amyloid beta40 level after 10 hrs by sandwich ELISA ChEMBL. 26675439
Inhibition (binding) Inhibition of BACE1 in mouse N2A cells expressing human APP695 assessed as reduction in amyloid beta40 level at 10 uM after 10 hrs by sandwich ELISA ChEMBL. 26675439
Inhibition (binding) Inhibition of BACE1 in human SH-SY5Y cells at 8 uM after 10 hrs by fluorescence plate reader analysis ChEMBL. 26675439
Inhibition (binding) Inhibition of BACE1 in mouse N2A cells expressing human APP695 assessed as decrease in soluble APP beta protein level at 8 uM after 10 hrs by Western blot analysis ChEMBL. 26675439

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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