Detailed information for compound 1514663

Basic information

Technical information
  • TDR Targets ID: 1514663
  • Name: AIDS-096000
  • MW: 436.454 | Formula: C25H24O7
  • H donors: 3 H acceptors: 4 LogP: 3.96 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)OC(Cc1c2oc2c3C=CC(Oc3cc(c2c1=O)O)(C)C)C(O)(C)C
  • InChi: 1S/C25H24O7/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-9,11,19,26-27,29H,10H2,1-4H3
  • InChiKey: BKIVBOLDWRIFMA-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • AIDS096000
  • 6,12-Dihydroxy-9-(1-hydroxy-isopropyl)-3,3-dimethyl-8H,9H-benzo[f]pyrano[6',5'-8,7]chromeno[3,2-d]oxepin-7-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL No references
Homo sapiens butyrylcholinesterase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) TOPoisomerase family member 0.0696 0.1338 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0483 0.0748 0.1791
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1722 0.4177 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0483 0.0748 0.1791
Trichomonas vaginalis DNA topoisomerase II, putative 0.0696 0.1338 1
Plasmodium vivax DNA gyrase subunit B, putative 0.2979 0.7657 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0696 0.1338 1
Mycobacterium ulcerans DNA gyrase subunit B 0.2979 0.7657 0.7657
Plasmodium falciparum DNA gyrase subunit B 0.2979 0.7657 1
Trypanosoma brucei DNA topoisomerase ii 0.1722 0.4177 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0483 0.0748 0.1791
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0696 0.1338 1
Brugia malayi Probable DNA topoisomerase II 0.0696 0.1338 1
Chlamydia trachomatis DNA gyrase subunit B 0.1953 0.4818 0.6292
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0696 0.1338 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1722 0.4177 1
Plasmodium vivax DNA topoisomerase II, putative 0.0696 0.1338 0.1747
Schistosoma mansoni DNA topoisomerase II 0.0696 0.1338 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.2979 0.7657 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0696 0.1338 1
Chlamydia trachomatis DNA gyrase subunit B 0.2979 0.7657 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1722 0.4177 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0696 0.1338 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.1025 0.225 1
Loa Loa (eye worm) hypothetical protein 0.0483 0.0748 0.5592
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0696 0.1338 1
Giardia lamblia DNA topoisomerase II 0.0603 0.1079 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0483 0.0748 0.1791
Leishmania major mitochondrial DNA topoisomerase II 0.1722 0.4177 1
Loa Loa (eye worm) hypothetical protein 0.0483 0.0748 0.5592
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.2979 0.7657 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0696 0.1338 1
Leishmania major DNA topoisomerase ii 0.0483 0.0748 0.1791
Toxoplasma gondii DNA topoisomerase 2, putative 0.0696 0.1338 0.3202
Plasmodium falciparum DNA topoisomerase 2 0.0696 0.1338 0.1747
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0696 0.1338 1

Activities

Activity type Activity value Assay description Source Reference
Activity = 12.8 % Cytotoxicity against mouse RAW264 LITERATURE. 27908762
Activity = 40.8 % Cytotoxicity against mouse RAW264 LITERATURE. 27908762
Activity = 48.8 % Cytotoxicity against mouse RAW264 LITERATURE. 27908762
Activity = 82.4 % Cytotoxicity against mouse RAW264 LITERATURE. 27908762
Activity = 98.3 % Cytotoxicity against mouse RAW264 LITERATURE. 27908762
IC50 (binding) = 1.7 uM Inhibition of BuChE (unknown origin) ChEMBL. No reference
IC50 (binding) = 146.1 uM Inhibition of human recombinant BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage into amyloid beta after 60 mins using Rh-EVNLDAEFK-Quencher as a substrate by FRET assay ChEMBL. 21511472
Ki (binding) = 3.1 uM Inhibition of AChE (unknown origin) 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

1 literature reference was collected for this gene.

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