Detailed information for compound 1633966

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.589 | Formula: C29H34F2N2O2
  • H donors: 3 H acceptors: 2 LogP: 6.03 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H](Cc1cc(C)c(c(c1)C)F)CCCCN[C@@H](c1ccc(cc1)F)Cc1ccccc1
  • InChi: 1S/C29H34F2N2O2/c1-20-16-23(17-21(2)28(20)31)18-25(29(34)33-35)10-6-7-15-32-27(19-22-8-4-3-5-9-22)24-11-13-26(30)14-12-24/h3-5,8-9,11-14,16-17,25,27,32,35H,6-7,10,15,18-19H2,1-2H3,(H,33,34)/t25-,27+/m0/s1
  • InChiKey: DITLPAFLLQAISY-AHKZPQOWSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL References

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
Leishmania major heat shock protein 83-1 0.0913 1 1
Trypanosoma brucei heat shock protein, putative 0.0913 1 0.5
Echinococcus granulosus heat shock protein 90 0.0913 1 1
Leishmania major heat shock protein 83-1 0.0913 1 1
Leishmania major heat shock protein 83-1 0.0913 1 1
Entamoeba histolytica heat shock protein 90, putative 0.0913 1 0.5
Leishmania major heat shock protein 83-1 0.0913 1 1
Leishmania major heat shock protein 83-1 0.0913 1 1
Entamoeba histolytica heat shock protein 90, putative 0.0913 1 0.5
Trypanosoma brucei heat shock protein, putative 0.0913 1 0.5
Trichomonas vaginalis heat shock protein, putative 0.0727 0.503 0.4732
Trichomonas vaginalis heat shock protein, putative 0.0727 0.503 0.4732
Leishmania major heat shock protein 83-1 0.0913 1 1
Echinococcus multilocularis heat shock protein 0.0913 1 1
Leishmania major heat shock protein 83-1 0.0913 1 1
Echinococcus granulosus heat shock protein 0.0913 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0913 1 1
Plasmodium vivax endoplasmin, putative 0.0913 1 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0913 1 1
Leishmania major heat shock protein 83-1 0.0913 1 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0727 0.503 0.5
Trichomonas vaginalis heat shock protein, putative 0.0913 1 1
Trypanosoma brucei heat shock protein, putative 0.0913 1 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0913 1 1
Leishmania major heat shock protein 83-1 0.0913 1 1
Echinococcus multilocularis heat shock protein 90 0.0913 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0727 0.503 0.503
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0727 0.503 0.5
Trypanosoma brucei heat shock protein 90, putative 0.0913 1 0.5
Plasmodium falciparum heat shock protein 90 0.0913 1 1
Leishmania major heat shock protein 83-1 0.0913 1 1
Toxoplasma gondii heat shock protein HSP90 0.0913 1 0.5
Trypanosoma brucei heat shock protein, putative 0.0913 1 0.5
Schistosoma mansoni heat shock protein 0.0913 1 0.5
Mycobacterium ulcerans heat shock protein 90 0.0727 0.503 0.5
Schistosoma mansoni heat shock protein 0.0913 1 0.5
Trypanosoma brucei heat shock protein, putative 0.0913 1 0.5
Treponema pallidum heat shock protein 90 0.0727 0.503 0.5
Trypanosoma brucei heat shock protein 90, putative 0.0913 1 0.5
Schistosoma mansoni endoplasmin 0.0913 1 0.5
Trypanosoma cruzi heat shock protein 90, putative 0.0727 0.503 0.503
Trypanosoma cruzi Heat shock protein 83, putative 0.0913 1 1
Trichomonas vaginalis heat shock protein, putative 0.0727 0.503 0.4732
Leishmania major heat shock protein 83-1 0.0913 1 1
Leishmania major heat shock protein 83-1 0.0913 1 1
Toxoplasma gondii heat shock protein 90, putative 0.0913 1 0.5
Trypanosoma brucei heat shock protein, putative 0.0913 1 0.5
Trypanosoma brucei heat shock protein, putative 0.0913 1 0.5
Leishmania major heat shock protein 83-1 0.0913 1 1
Leishmania major heat shock protein 83-1 0.0913 1 1
Leishmania major heat shock protein 83-1 0.0913 1 1
Loa Loa (eye worm) endoplasmin 0.0913 1 0.5
Trypanosoma brucei heat shock protein, putative 0.0913 1 0.5
Schistosoma mansoni endoplasmin 0.0913 1 0.5
Loa Loa (eye worm) heat shock protein 90 0.0913 1 0.5
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0727 0.503 0.5
Brugia malayi heat shock protein 90 0.0913 1 0.5
Plasmodium vivax heat shock protein 86, putative 0.0913 1 0.5
Leishmania major heat shock protein 83-1 0.0913 1 1
Leishmania major heat shock protein 83-1 0.0913 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0913 1 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0913 1 1
Trypanosoma brucei Heat shock protein 83, putative 0.0913 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.6 nM Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4 hrs by FRET analysis ChEMBL. 22342144

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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