Detailed information for compound 1065759

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.29 | Formula: C14H14FN5O4
  • H donors: 4 H acceptors: 6 LogP: -1.06 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2c1c[nH]cn1)F
  • InChi: 1S/C14H14FN5O4/c15-6-2-20(14-12(23)11(22)8(3-21)24-14)13-9(6)10(18-5-19-13)7-1-16-4-17-7/h1-2,4-5,8,11-12,14,21-23H,3H2,(H,16,17)/t8-,11-,12-,14-/m1/s1
  • InChiKey: XCDMTPKQDUFORB-LHNIVKCTSA-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
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0137 1 1
Brugia malayi hypothetical protein 0.0041 0.2503 0.2503
Schistosoma mansoni hypothetical protein 0.0041 0.2503 1
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.2503 1
Entamoeba histolytica hypothetical protein 0.0041 0.2503 0.5
Entamoeba histolytica hypothetical protein 0.0041 0.2503 0.5
Entamoeba histolytica hypothetical protein 0.0041 0.2503 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.2503 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.2503 1
Entamoeba histolytica hypothetical protein 0.0041 0.2503 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 11 % Activity of human ADK assessed as compound conversion to 5'-phosphate form incubated at 37 degC for 20 mins by HPLC method ChEMBL. No reference
CC50 (ADMET) > 50 uM Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay ChEMBL. No reference
GI50 (functional) = 0.89 uM Cytostatic activity against human DU145 cells after 5 days by SRB assay ChEMBL. 19929004
GI50 (functional) > 10 uM Cytostatic activity against human A549 cells after 5 days by SRB assay ChEMBL. 19929004
GI50 (functional) > 10 uM Cytostatic activity against human HCT116 cells after 5 days by SRB assay ChEMBL. 19929004
IC50 (functional) = 1.8 uM Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay ChEMBL. 19929004
IC50 (binding) > 20 uM Inhibition of human ADK using [3H]-adenosine by scintillation counting method ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19929004

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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