Detailed information for compound 500956

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.266 | Formula: C13H14FN3O4
  • H donors: 3 H acceptors: 5 LogP: -0.16 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1nnc(c1)c1ccc(cc1)F
  • InChi: 1S/C13H14FN3O4/c14-8-3-1-7(2-4-8)9-5-17(16-15-9)13-12(20)11(19)10(6-18)21-13/h1-5,10-13,18-20H,6H2/t10-,11-,12-,13-/m1/s1
  • InChiKey: LKNMDLNNLIWTOZ-FDYHWXHSSA-N  

Network

Hover on a compound node to display the structore

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
Schistosoma mansoni tumor necrosis factor receptor related 0.0043 0.0189 0.0189
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0178 0.2937 0.2623
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0496 0.9381 0.5
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0496 0.9381 1
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0527 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0315 0.0315
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0496 0.9381 0.5
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0527 1 1
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0527 1 1
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0527 1 1
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0527 1 1
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0065 0.0646 0.0466
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0527 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0315 0.0315
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0065 0.0646 0.0646
Brugia malayi ribonucleotide reductase 2 0.0065 0.0646 0.0646
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0065 0.0646 0.0466
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0527 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0527 1 1
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0527 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0152 0.2407 0.1882
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0315 0.0315
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0527 1 1
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0065 0.0646 0.0646
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0496 0.9381 0.5
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0527 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0315 0.0315
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0527 1 1
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0496 0.9381 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 171 uM Cytostatic activity against human Molt4/C8 cells ChEMBL. 17931862
IC50 (functional) = 209 uM Cytostatic activity against mouse L1210 cells ChEMBL. 17931862
IC50 (functional) = 209 uM Cytostatic activity against mouse L1210 cells ChEMBL. 17931862
IC50 (functional) = 217 uM Cytostatic activity against human CEM cells ChEMBL. 17931862
IC50 (functional) = 217 uM Cytostatic activity against human CEM cells ChEMBL. 17931862

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.