Detailed information for compound 1387126

Basic information

Technical information
  • TDR Targets ID: 1387126
  • Name: 1'-[(2-fluorophenyl)methyl]spiro[1,3-dioxane- 2,3'-indole]-2'-one
  • MW: 313.323 | Formula: C18H16FNO3
  • H donors: 0 H acceptors: 1 LogP: 2.44 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1CN1c2ccccc2C2(C1=O)OCCCO2
  • InChi: 1S/C18H16FNO3/c19-15-8-3-1-6-13(15)12-20-16-9-4-2-7-14(16)18(17(20)21)22-10-5-11-23-18/h1-4,6-9H,5,10-12H2
  • InChiKey: WWTPFRGNPFUWKY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1'-[(2-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indoline]-2'-one
  • 1'-[(2-fluorophenyl)methyl]-2'-spiro[1,3-dioxane-2,3'-indoline]one
  • 1'-(2-fluorobenzyl)spiro[1,3-dioxane-2,3'-indoline]-2'-one
  • MLS000521021
  • SMR000131430

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein 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
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) AGC/GRK/GRK protein kinase 0.0192 0.076 0.289
Echinococcus granulosus regulator of G protein signaling 7 0.0191 0.0757 0.0757
Echinococcus multilocularis regulator of G protein signaling 7 0.0191 0.0757 0.0757
Echinococcus multilocularis regulator of G protein signaling 7 0.0191 0.0757 0.0757
Trypanosoma brucei protein kinase, putative 0.0047 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.0757 1
Schistosoma mansoni serine/threonine protein kinase 0.0192 0.076 0.289
Giardia lamblia Kinase, CMGC GSK 0.0047 0 0.5
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0191 0.0757 0.2881
Schistosoma mansoni regulator of G protein signaling 0.0191 0.0757 0.2881
Onchocerca volvulus 0.0047 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0191 0.0757 0.2881
Loa Loa (eye worm) PXA domain-containing protein 0.0191 0.0757 0.2881
Echinococcus multilocularis expressed protein 0.1957 1 1
Echinococcus granulosus axis inhibition protein axin 0.0191 0.0757 0.0757
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.0757 1
Entamoeba histolytica hypothetical protein 0.0191 0.0757 1
Loa Loa (eye worm) hypothetical protein 0.0191 0.0757 0.2881
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.0757 1
Brugia malayi hypothetical protein 0.0191 0.0757 0.2881
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0047 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0191 0.0757 0.2881
Schistosoma mansoni regulator of G protein signaling 0.0191 0.0757 0.2881
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0192 0.076 0.289
Schistosoma mansoni axis inhibition protein axin 0.0191 0.0757 0.2881
Loa Loa (eye worm) hypothetical protein 0.0191 0.0757 0.2881
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1211 0.5
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0047 0 0.5
Brugia malayi A-kinase anchor protein 10, precursor 0.0191 0.0757 0.2881
Brugia malayi PXA domain containing protein 0.0191 0.0757 0.2881
Echinococcus multilocularis beta adrenergic receptor kinase 0.0192 0.076 0.076
Echinococcus multilocularis axis inhibition protein axin 0.0191 0.0757 0.0757
Entamoeba histolytica hypothetical protein 0.0191 0.0757 1
Echinococcus granulosus axis inhibition protein axin 0.0191 0.0757 0.0757
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0191 0.0757 0.0757
Echinococcus granulosus regulator of G protein signaling 3 0.0549 0.2628 0.2628
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0191 0.0757 0.0757
Brugia malayi Regulator of G protein signaling domain containing protein 0.0191 0.0757 0.2881
Plasmodium vivax glycogen synthase kinase 3, putative 0.0047 0 0.5
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0191 0.0757 0.2881
Echinococcus granulosus regulator of G protein signaling 3 0.0549 0.2628 0.2628
Entamoeba histolytica hypothetical protein 0.0191 0.0757 1
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0192 0.076 0.289
Brugia malayi Regulator of G protein signaling domain containing protein 0.0191 0.0757 0.2881
Brugia malayi hypothetical protein 0.0191 0.0757 0.2881
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.0757 1
Echinococcus multilocularis regulator of G protein signaling 3 0.0549 0.2628 0.2628
Echinococcus granulosus beta-adrenergic receptor kinase 0.0192 0.076 0.076
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0191 0.0757 0.2881
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.0757 1
Giardia lamblia Kinase, CMGC GSK 0.0047 0 0.5
Brugia malayi regulator of G-protein signaling egl-10 0.0191 0.0757 0.2881
Echinococcus multilocularis Regulator of G protein signaling 20 0.0191 0.0757 0.0757
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0047 0 0.5
Schistosoma mansoni regulator of G protein signaling 0.0191 0.0757 0.2881
Schistosoma mansoni axis inhibition protein axin 0.0191 0.0757 0.2881
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0191 0.0757 1
Echinococcus multilocularis axis inhibition protein axin 0.0191 0.0757 0.0757
Loa Loa (eye worm) hypothetical protein 0.0549 0.2628 1
Schistosoma mansoni regulator of G protein signaling 0.0549 0.2628 1
Loa Loa (eye worm) hypothetical protein 0.0191 0.0757 0.2881
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0191 0.0757 0.2881
Loa Loa (eye worm) RGS-3 protein 0.0191 0.0757 0.2881
Echinococcus granulosus Regulator of G protein signaling 20 0.0191 0.0757 0.0757
Echinococcus multilocularis regulator of G protein signaling 3 0.0549 0.2628 0.2628
Schistosoma mansoni serine/threonine protein kinase 0.0192 0.076 0.289
Brugia malayi PXA domain containing protein 0.0191 0.0757 0.2881
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.0757 1
Schistosoma mansoni serine/threonine protein kinase 0.0192 0.076 0.289
Schistosoma mansoni regulator of G protein signaling 0.0549 0.2628 1
Echinococcus granulosus regulator of G protein signaling 7 0.0191 0.0757 0.0757
Echinococcus multilocularis regulator of G protein signaling 0.0549 0.2628 0.2628
Brugia malayi regulator of G-protein signaling rgs-7 0.0549 0.2628 1
Schistosoma mansoni z-protein (S1r protein) 0.0191 0.0757 0.2881
Plasmodium falciparum glycogen synthase kinase 3 0.0047 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.0418 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 1.122 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: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.

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