Detailed information for compound 1838128

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 680.831 | Formula: C37H52N4O8
  • H donors: 2 H acceptors: 4 LogP: 3.23 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OCC)OC(=O)CCNCCN(C)C)ccc1OC(=O)CCNCCN(C)C
  • InChi: 1S/C37H52N4O8/c1-7-46-34-25-28(11-15-32(34)48-36(44)17-19-38-21-23-40(3)4)9-13-30(42)27-31(43)14-10-29-12-16-33(35(26-29)47-8-2)49-37(45)18-20-39-22-24-41(5)6/h9-16,25-26,38-39H,7-8,17-24,27H2,1-6H3/b13-9+,14-10+
  • InChiKey: WMDDGXGMYDCHIH-UTLPMFLDSA-N  

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
Brugia malayi Nuclear hormone receptor-like 1 0.0296 0.5058 0.4525
Loa Loa (eye worm) hypothetical protein 0.0264 0.4465 0.4373
Loa Loa (eye worm) hypothetical protein 0.0264 0.4465 0.4373
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0264 0.4465 0.3869
Onchocerca volvulus 0.0264 0.4465 0.4128
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0264 0.4465 0.3869
Loa Loa (eye worm) nuclear receptor NHR-67 0.0264 0.4465 0.4373
Brugia malayi nuclear receptor NHR-67 0.0264 0.4465 0.3869
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.007 0.0827 1
Brugia malayi conserved hypotetical protein 0.0264 0.4465 0.3869
Trypanosoma cruzi DNA topoisomerase II, putative 0.007 0.0827 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0264 0.4465 0.3869
Loa Loa (eye worm) nuclear hormone receptor 0.0264 0.4465 0.4373
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0264 0.4465 0.3869
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0264 0.4465 0.4128
Brugia malayi hypothetical protein 0.0296 0.5058 0.4525
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0264 0.4465 0.3869
Schistosoma mansoni nuclear receptor 0.0264 0.4465 0.3869
Loa Loa (eye worm) hypothetical protein 0.0264 0.4465 0.4373
Brugia malayi nuclear hormone receptor 0.0264 0.4465 0.3869
Loa Loa (eye worm) hypothetical protein 0.0264 0.4465 0.4373
Loa Loa (eye worm) hypothetical protein 0.0264 0.4465 0.4373
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0296 0.5058 0.4525
Loa Loa (eye worm) hypothetical protein 0.0052 0.0496 0.0337
Brugia malayi nuclear receptor RXR 0.0296 0.5058 0.4525
Brugia malayi ecdysone receptor 0.0264 0.4465 0.3869
Loa Loa (eye worm) hypothetical protein 0.0296 0.5058 0.4976
Loa Loa (eye worm) hypothetical protein 0.0296 0.5058 0.4976
Brugia malayi nuclear hormone receptor family member odr-7 0.0264 0.4465 0.3869
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0264 0.4465 0.4373
Brugia malayi orphan nuclear receptor NR2E1 0.0264 0.4465 0.3869
Loa Loa (eye worm) hypothetical protein 0.0264 0.4465 0.4373
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0296 0.5058 0.4525
Brugia malayi Nuclear hormone receptor-like 1 0.0296 0.5058 0.4525
Loa Loa (eye worm) hypothetical protein 0.0264 0.4465 0.4373
Onchocerca volvulus 0.0264 0.4465 0.4128
Echinococcus granulosus thyroid hormone receptor alpha 0.0264 0.4465 0.3869
Chlamydia trachomatis DNA gyrase subunit B 0.0042 0.031 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.4465 0.4373
Brugia malayi hypothetical protein 0.0296 0.5058 0.4525
Loa Loa (eye worm) hypothetical protein 0.0052 0.0496 0.0337
Brugia malayi nuclear hormone receptor family member nhr-6 0.0264 0.4465 0.3869
Brugia malayi nuclear receptor RXR 0.0264 0.4465 0.3869
Brugia malayi hypothetical protein 0.0264 0.4465 0.3869
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0264 0.4465 0.3869
Trypanosoma cruzi DNA topoisomerase II, putative 0.007 0.0827 1
Brugia malayi hypothetical protein 0.0264 0.4465 0.3869
Loa Loa (eye worm) hypothetical protein 0.0264 0.4465 0.4373
Loa Loa (eye worm) hypothetical protein 0.0296 0.5058 0.4976
Loa Loa (eye worm) hypothetical protein 0.0264 0.4465 0.4373
Echinococcus granulosus Nuclear hormone receptor HR96 0.0264 0.4465 0.3869
Leishmania major DNA topoisomerase ii 0.007 0.0827 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0264 0.4465 0.4128
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0296 0.5058 0.4525
Brugia malayi Nuclear hormone receptor E75 0.0264 0.4465 0.3869
Echinococcus multilocularis nuclear receptor nhr 48 0.0264 0.4465 0.3869
Schistosoma mansoni nuclear receptor nhr-48 0.0264 0.4465 0.3869
Giardia lamblia DNA topoisomerase II 0.0074 0.0909 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0078 0.0973 0.0822
Loa Loa (eye worm) DR-78 0.0264 0.4465 0.4373
Plasmodium falciparum DNA topoisomerase 2 0.0078 0.0973 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0078 0.0973 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0264 0.4465 0.3869
Trypanosoma brucei DNA topoisomerase II beta, putative 0.007 0.0827 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.4465 0.4373
Brugia malayi Nuclear hormone receptor E75 0.0264 0.4465 0.3869
Toxoplasma gondii DNA topoisomerase 2, putative 0.0078 0.0973 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.4465 0.4373
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0296 0.5058 0.4976
Plasmodium vivax DNA topoisomerase II, putative 0.0078 0.0973 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0078 0.0973 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0296 0.5058 0.4525
Loa Loa (eye worm) hypothetical protein 0.0296 0.5058 0.4976
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0264 0.4465 0.3869
Schistosoma mansoni nuclear hormone receptor 0.0264 0.4465 0.3869
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0264 0.4465 0.3869
Schistosoma mansoni nuclear hormone receptor 0.0264 0.4465 0.3869
Loa Loa (eye worm) hypothetical protein 0.0264 0.4465 0.4373
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0264 0.4465 0.3869
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0264 0.4465 0.3869
Loa Loa (eye worm) hypothetical protein 0.0296 0.5058 0.4976
Schistosoma mansoni nuclear receptor 0.0264 0.4465 0.3869
Schistosoma mansoni zinc finger protein 0.0264 0.4465 0.3869
Brugia malayi tailless protein 0.0264 0.4465 0.3869
Brugia malayi nuclear receptor NHR-88 0.0264 0.4465 0.3869
Echinococcus granulosus nuclear receptor nhr 48 0.0264 0.4465 0.3869

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of Homo sapiens (human) topoisomerase 1 assessed as production of nicked DNA up to 25 uM by agarose gel electrophoresis ChEMBL. No reference
Inhibition (binding) Inhibition of Homo sapiens (human) topoisomerase 1 assessed as relaxation of supercoiled DNA up to 25 uM by agarose gel electrophoresis 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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