Detailed information for compound 54794

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.4 | Formula: C16H25N5O6
  • H donors: 1 H acceptors: 3 LogP: 0.84 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(Cn1c(=O)n(cc(c1=O)C)C1OC(C(C1)N=[N+]=[N-])CO)OCC
  • InChi: 1S/C16H25N5O6/c1-4-25-14(26-5-2)8-21-15(23)10(3)7-20(16(21)24)13-6-11(18-19-17)12(9-22)27-13/h7,11-14,22H,4-6,8-9H2,1-3H3
  • InChiKey: JFWRWEWXIIPCDR-UHFFFAOYSA-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
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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
Onchocerca volvulus Ribonuclease H1 homolog 0.0027 0 0.5
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0069 0.5826 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.0309 0.0309
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0069 0.5826 0.5
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0069 0.5826 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0309 0.0309
Trypanosoma brucei unspecified product 0.0029 0.0309 0.0309
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0309 0.0309
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0069 0.5826 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0069 0.5826 0.5826
Plasmodium vivax proteasome subunit beta type-5, putative 0.0069 0.5826 0.5
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0069 0.5826 0.5
Mycobacterium ulcerans proteasome PrcB 0.0069 0.5826 0.5
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0069 0.5826 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0069 0.5826 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0069 0.5826 0.5
Echinococcus multilocularis proteasome (prosome, macropain) 0.0069 0.5826 1
Treponema pallidum ribonuclease H (rnhA) 0.0027 0 0.5
Leishmania major proteasome beta 5 subunit, putative 0.0069 0.5826 1
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0027 0 0.5
Brugia malayi Proteasome A-type and B-type family protein 0.0069 0.5826 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0069 0.5826 1
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0309 0.0309
Trypanosoma brucei RNA helicase, putative 0.01 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.0069 0.5826 0.5
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0069 0.5826 0.5826
Echinococcus granulosus proteasome prosome macropain 0.0069 0.5826 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 130 uM Concentration required to reduce by 50% the viability of noninfected treated CEM-CL13 cells ChEMBL. 9154976
CC50 (functional) = 130 uM Concentration required to reduce by 50% the viability of noninfected treated CEM-CL13 cells ChEMBL. 9154976
EC50 (binding) = 1.5 uM Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant. ChEMBL. 9154976
EC50 (binding) = 1.5 uM Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant. ChEMBL. 9154976
EC50 (functional) = 5 uM Inhibition of HIV-1 LA1 cytopathic effects on CEM-CL13 cells in vitro. ChEMBL. 9154976
Ratio (functional) = 26 Ratio of CC50 in CEM-CL13 cells to EC50 in HIV-1 LA1 infected CEM-CL13 cells. ChEMBL. 9154976

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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