Detailed information for compound 1340595

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.498 | Formula: C20H26F3N3O4S
  • H donors: 1 H acceptors: 4 LogP: 1.64 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F)NCCCN1CCCC1=O
  • InChi: 1S/C20H26F3N3O4S/c21-20(22,23)16-4-1-5-17(14-16)31(29,30)26-12-7-15(8-13-26)19(28)24-9-3-11-25-10-2-6-18(25)27/h1,4-5,14-15H,2-3,6-13H2,(H,24,28)
  • InChiKey: NKACJBILNNWSCH-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
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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 granulosus guanine nucleotide binding protein Gs subunit 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 multilocularis guanine nucleotide binding protein G(s) 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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans chorismate synthase 0.071 1 0.5
Plasmodium falciparum chorismate synthase 0.071 1 0.5
Toxoplasma gondii chorismate synthase, putative 0.071 1 0.5
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.035 0.4436 0.5
Loa Loa (eye worm) hypothetical protein 0.0126 0.0979 0.3676
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0109 0.0708 1
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.035 0.4436 1
Loa Loa (eye worm) TAR-binding protein 0.0065 0.003 0.0114
Loa Loa (eye worm) hypothetical protein 0.0235 0.2664 1
Loa Loa (eye worm) RNA binding protein 0.0065 0.003 0.0114
Echinococcus granulosus tar DNA binding protein 0.0065 0.003 0.5
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0299 0.3644 1
Plasmodium vivax chorismate synthase 0.071 1 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.003 0.0114
Echinococcus multilocularis tar DNA binding protein 0.0065 0.003 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 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 (functional) = 3.9811 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
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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