Detailed information for compound 266585

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 779.731 | Formula: C41H49Cl2N4O5P
  • H donors: 1 H acceptors: 3 LogP: 9.59 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#CCCOP(=O)(Oc1cccc(c1)Cl)OCCCCCCCCCCCCNC(=O)Cc1cn(c2c1cccc2)CCn1ccc2c1ccc(c2)Cl
  • InChi: 1S/C41H49Cl2N4O5P/c42-35-15-13-16-37(31-35)52-53(49,51-28-14-22-44)50-27-12-8-6-4-2-1-3-5-7-11-23-45-41(48)30-34-32-47(40-18-10-9-17-38(34)40)26-25-46-24-21-33-29-36(43)19-20-39(33)46/h9-10,13,15-21,24,29,31-32H,1-8,11-12,14,23,25-28,30H2,(H,45,48)
  • InChiKey: WANBNUXHVBZKHT-UHFFFAOYSA-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
Brugia malayi CHE-14 protein 0.0055 0.3094 0.3094
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0062 0.3768 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0055 0.3094 0.3094
Loa Loa (eye worm) hypothetical protein 0.0133 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0133 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.3094 0.821
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0133 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0055 0.3094 0.3094
Echinococcus granulosus Protein patched homolog 1 0.0055 0.3094 0.3094
Loa Loa (eye worm) hypothetical protein 0.0055 0.3094 0.3094
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.3768 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0133 1 1
Echinococcus multilocularis protein dispatched 1 0.0055 0.3094 0.3094
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0055 0.3094 0.3094
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0133 1 1
Toxoplasma gondii exonuclease III APE 0.002 0 0.5
Echinococcus multilocularis protein patched 0.0055 0.3094 0.3094
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.3768 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0133 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0055 0.3094 0.3094
Echinococcus granulosus Niemann Pick C1 protein 0.0055 0.3094 0.3094
Schistosoma mansoni patched 1 0.0055 0.3094 0.3094
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0133 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0133 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.3768 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0133 1 1
Echinococcus granulosus sterol regulatory element binding protein 0.0055 0.3094 0.3094

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibitory concentration against human telomerase ChEMBL. 11229776
IC50 (binding) > 100 uM Inhibitory concentration against human telomerase ChEMBL. 11229776
Inhibition (binding) = 6 % Percent inhibition of human telomerase was determined by stretch PCR assay with use of 100 microM of the ligand ChEMBL. 11229776
Inhibition (binding) = 6 % Percent inhibition of human telomerase was determined by stretch PCR assay with use of 100 microM of the ligand ChEMBL. 11229776

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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