Detailed information for compound 1812973

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.363 | Formula: C21H18O7
  • H donors: 1 H acceptors: 3 LogP: 3.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C/C(=O)c2c(=O)oc3c(c2O)cccc3)cc(c1OC)OC
  • InChi: 1S/C21H18O7/c1-25-16-10-12(11-17(26-2)20(16)27-3)8-9-14(22)18-19(23)13-6-4-5-7-15(13)28-21(18)24/h4-11,23H,1-3H3/b9-8+
  • InChiKey: WQMGJNMMIFZJHL-CMDGGOBGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0419 0.0983
Trichomonas vaginalis spermatogenesis associated factor, putative 0.012 0.4525 1
Loa Loa (eye worm) vesicle-fusing ATPase 0.0071 0.2364 0.2364
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0001 0.0003
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0114 0.4256 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0814 0.0814
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0114 0.4256 1
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0419 0.0925
Brugia malayi vesicle-fusing ATPase 0.0071 0.2364 0.2364
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.012 0.4525 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1515 0.1515
Brugia malayi isocitrate dehydrogenase 0.0016 0.0001 0.0001
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1515 0.1515
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0419 0.0983
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0001 0.0003
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.4607 0.4607
Mycobacterium tuberculosis Putative conserved ATPase 0.0072 0.2427 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.1515 0.1515
Entamoeba histolytica cdc48-like protein, putative 0.0114 0.4256 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0419 0.0983
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0419 0.0983
Toxoplasma gondii cell division protein CDC48AP 0.0072 0.2427 0.5361
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0114 0.4256 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0114 0.4256 0.9405
Schistosoma mansoni cell division control protein 48 aaa family protein 0.012 0.4525 1
Toxoplasma gondii cell division protein CDC48CY 0.012 0.4525 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0419 0.0983
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0814 0.0814
Brugia malayi valosin containing protein 0.0071 0.2364 0.2364
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0001 0.0003
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0001 0.0001
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0114 0.4256 0.5
Brugia malayi MH2 domain containing protein 0.0122 0.4607 0.4607
Loa Loa (eye worm) hypothetical protein 0.0155 0.6018 0.6018
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0001 0.0003
Loa Loa (eye worm) pax transcription factor protein 2 0.0246 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.4607 0.4607
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0001 0.0003
Onchocerca volvulus 0.0246 1 1
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.005 0.146 0.146
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1515 0.1515
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0001 0.0001
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0001 0.0003
Mycobacterium ulcerans ATPase 0.0072 0.2427 0.5
Trypanosoma cruzi Valosin-containing protein, putative 0.0114 0.4256 1
Leishmania major hypothetical protein, conserved 0.0026 0.0419 0.0983
Loa Loa (eye worm) hypothetical protein 0.0071 0.2364 0.2364
Schistosoma mansoni hypothetical protein 0.0035 0.0814 0.1799
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0072 0.2427 0.5361
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.005 0.146 0.3226
Brugia malayi hypothetical protein 0.0017 0.0022 0.0022
Plasmodium vivax cell division cycle ATPase, putative 0.0044 0.1191 0.2796
Brugia malayi hypothetical protein 0.0155 0.6018 0.6018
Brugia malayi hypothetical protein 0.0026 0.0419 0.0419
Onchocerca volvulus 0.0155 0.6018 0.2726
Loa Loa (eye worm) VCP protein 0.005 0.146 0.146
Schistosoma mansoni cell division control protein 48 aaa family protein 0.005 0.146 0.3227
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0001 0.0003
Trypanosoma brucei Valosin-containing protein 0.0114 0.4256 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0419 0.0983
Echinococcus granulosus transitional endoplasmic reticulum atpase 0.012 0.4525 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0419 0.0419
Giardia lamblia AAA family ATPase 0.0072 0.2427 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 by in vitro cell culture method ChEMBL. No reference
IC50 (functional) > 50 ug ml-1 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 by in vitro cell culture method ChEMBL. No reference
IC50 (ADMET) = 103.2 ug ml-1 Cytotoxicity against Homo sapiens (human) K562 cells by Sulphorhodamine B assay ChEMBL. No reference
IC80 (functional) Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 by in vitro cell culture method 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.