Detailed information for compound 1414452

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 180.136 | Formula: C8H5FN2O2
  • H donors: 2 H acceptors: 2 LogP: 2.05 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Nc1c(O)[nH]c2c1cc(F)cc2
  • InChi: 1S/C8H5FN2O2/c9-4-1-2-6-5(3-4)7(11-13)8(12)10-6/h1-3,10,12H
  • InChiKey: ZGKIRHDGQBKXKT-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
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.1873 1 1
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0075 0.0111 0.0111
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.1873 1 1
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.1599 0.8493 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0491 0.2395 0.2309
Brugia malayi ribonucleotide reductase 2 0.0075 0.0111 0.0111
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.1599 0.8493 1
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0075 0.0111 0.0111
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.1873 1 1
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.1873 1 1
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.1873 1 1
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0075 0.0111 0.0111
Mycobacterium tuberculosis Probable transcriptional regulatory protein NrdR 0.0274 0.1203 0.1302
Loa Loa (eye worm) hypothetical protein 0.006 0.0027 0.0027
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0075 0.0111 0.0111
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.1873 1 1
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.1873 1 1
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.1873 1 1
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.1873 1 1
Chlamydia trachomatis transcriptional repressor NrdR 0.0274 0.1203 0.1104
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.1873 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0027 0.0027
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.1599 0.8493 1
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.1873 1 1
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.1873 1 1
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.1599 0.8493 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0027 0.0027
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0027 0.0027
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0575 0.2859 0.3278
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.1599 0.8493 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 22.3872 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

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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