Detailed information for compound 1307906

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.437 | Formula: C20H25FN4O2
  • H donors: 1 H acceptors: 3 LogP: 1.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCc1cc(n(n1)C)C
  • InChi: 1S/C20H25FN4O2/c1-14-10-18(23-24(14)2)12-22-20(27)16-6-7-19(26)25(13-16)9-8-15-4-3-5-17(21)11-15/h3-5,10-11,16H,6-9,12-13H2,1-2H3,(H,22,27)
  • InChiKey: CNIZOWZJLPPGMF-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No 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
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0061 0.0777 0.5
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0061 0.0777 0.5
Plasmodium vivax heat shock protein 86, putative 0.0084 0.3053 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0084 0.3053 0.3053
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0156 1 1
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Schistosoma mansoni pyruvate dehydrogenase 0.0132 0.7724 0.6724
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Trypanosoma cruzi heat shock protein 85, putative 0.0061 0.0777 0.0777
Trypanosoma cruzi heat shock protein 90, putative 0.0061 0.0777 0.0777
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Plasmodium falciparum heat shock protein 90 0.0084 0.3053 1
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Leishmania major developmentally regulated phosphoprotein-like protein 0.0156 1 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0061 0.0777 0.5
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Mycobacterium ulcerans heat shock protein 90 0.0061 0.0777 0.5
Treponema pallidum heat shock protein 90 0.0061 0.0777 0.5
Echinococcus granulosus heat shock protein 90 0.0084 0.3053 0.2468
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0156 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0084 0.3053 0.3053
Loa Loa (eye worm) hypothetical protein 0.0156 1 1
Toxoplasma gondii heat shock protein 90, putative 0.0084 0.3053 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0156 1 1
Trichomonas vaginalis heat shock protein, putative 0.0061 0.0777 0.2098
Trypanosoma cruzi heat shock protein 90, putative 0.0084 0.3053 0.3053
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Trypanosoma cruzi heat shock protein 85, putative 0.0084 0.3053 0.3053
Plasmodium vivax endoplasmin, putative 0.0084 0.3053 0.5
Trichomonas vaginalis heat shock protein, putative 0.0061 0.0777 0.2098
Trichomonas vaginalis heat shock protein, putative 0.0061 0.0777 0.2098
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Toxoplasma gondii heat shock protein HSP90 0.0084 0.3053 1
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Giardia lamblia Heat shock protein HSP 90-alpha 0.0084 0.3053 1
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Echinococcus multilocularis heat shock protein 90 0.0084 0.3053 0.2468
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468
Echinococcus multilocularis heat shock protein 0.0084 0.3053 0.2468
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0156 1 1
Entamoeba histolytica heat shock protein 90, putative 0.0084 0.3053 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0156 1 1
Trypanosoma cruzi Heat shock protein 83, putative 0.0084 0.3053 0.3053
Echinococcus granulosus heat shock protein 0.0084 0.3053 0.2468
Entamoeba histolytica heat shock protein 90, putative 0.0084 0.3053 0.5
Trichomonas vaginalis heat shock protein, putative 0.0084 0.3053 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0156 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0132 0.7724 0.6724
Leishmania major heat shock protein 83-1 0.0084 0.3053 0.2468

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Saccharomyces cerevisiae ChEMBL23

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.