Detailed information for compound 1457498

Basic information

Technical information
  • TDR Targets ID: 1457498
  • Name: ZINC02466869
  • MW: 357.334 | Formula: C17H9F2N3O2S
  • H donors: 1 H acceptors: 2 LogP: 2.92 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)NC(=O)c1sc2c(c1)c(=O)n1c(n2)cccc1
  • InChi: 1S/C17H9F2N3O2S/c18-9-4-5-12(11(19)7-9)20-15(23)13-8-10-16(25-13)21-14-3-1-2-6-22(14)17(10)24/h1-8H,(H,20,23)
  • InChiKey: FPGACESKSIPJRE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • T5462258
  • C243-0090
  • NCGC00106164-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) isocitrate dehydrogenase 0.0047 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0242 0.201 0.201
Brugia malayi Isocitrate dehydrogenase 0.0047 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.004 0.0075 0.0075
Echinococcus granulosus tar DNA binding protein 0.0319 0.275 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0047 0.0136 0.5
Echinococcus granulosus GPCR family 2 0.0242 0.201 0.731
Brugia malayi latrophilin 2 splice variant baaae 0.0523 0.4707 0.4707
Brugia malayi MH1 domain containing protein 0.0073 0.0389 0.0389
Brugia malayi RNA recognition motif domain containing protein 0.0319 0.275 0.275
Schistosoma mansoni hypothetical protein 0.0523 0.4707 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0047 0.0136 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0073 0.0389 0.1413
Brugia malayi isocitrate dehydrogenase 0.0047 0.0136 0.0136
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0242 0.201 0.731
Schistosoma mansoni smad1 5 8 and 0.0073 0.0389 0.0826
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0047 0.0136 0.0496
Echinococcus granulosus smad 0.0073 0.0389 0.1413
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0047 0.0136 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0047 0.0136 0.0496
Schistosoma mansoni Smad4 0.0073 0.0389 0.0826
Brugia malayi MH1 domain containing protein 0.004 0.0075 0.0075
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0242 0.201 0.201
Loa Loa (eye worm) MH2 domain-containing protein 0.1074 1 1
Loa Loa (eye worm) RNA binding protein 0.0319 0.275 0.275
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0242 0.201 0.731
Schistosoma mansoni tar DNA-binding protein 0.0319 0.275 0.5841
Loa Loa (eye worm) latrophilin receptor protein 2 0.0242 0.201 0.201
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0242 0.201 0.731
Loa Loa (eye worm) transcription factor SMAD2 0.1074 1 1
Brugia malayi TAR-binding protein 0.0319 0.275 0.275
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0047 0.0136 0.5
Brugia malayi MH2 domain containing protein 0.0073 0.0389 0.0389
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0047 0.0136 0.0496
Loa Loa (eye worm) hypothetical protein 0.0355 0.3094 0.3094
Echinococcus granulosus mothers against decapentaplegic 5 0.0073 0.0389 0.1413
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0047 0.0136 0.5
Brugia malayi MH2 domain containing protein 0.0073 0.0389 0.0389
Schistosoma mansoni hypothetical protein 0.0242 0.201 0.427
Schistosoma mansoni tar DNA-binding protein 0.0319 0.275 0.5841
Brugia malayi MH1 domain containing protein 0.004 0.0075 0.0075
Echinococcus multilocularis GPCR, family 2 0.0242 0.201 0.731
Schistosoma mansoni smad 0.0073 0.0389 0.0826
Brugia malayi MH1 domain containing protein 0.0073 0.0389 0.0389
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0047 0.0136 0.5
Brugia malayi Latrophilin receptor protein 2 0.0242 0.201 0.201
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0765 0.7031 0.7031
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0242 0.201 0.731
Schistosoma mansoni tar DNA-binding protein 0.0319 0.275 0.5841
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0047 0.0136 0.0496
Brugia malayi Smad1 0.0073 0.0389 0.0389
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0047 0.0136 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0073 0.0389 0.0389
Schistosoma mansoni tar DNA-binding protein 0.0319 0.275 0.5841
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0355 0.3094 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0073 0.0389 0.0389
Schistosoma mansoni smad1 5 8 and 0.0073 0.0389 0.0826
Echinococcus multilocularis mothers against decapentaplegic 5 0.0073 0.0389 0.1413
Schistosoma mansoni hypothetical protein 0.0242 0.201 0.427
Schistosoma mansoni tar DNA-binding protein 0.0319 0.275 0.5841
Brugia malayi RNA binding protein 0.0319 0.275 0.275
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0765 0.7031 0.7031
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0073 0.0389 0.1413
Loa Loa (eye worm) hypothetical protein 0.0765 0.7031 0.7031
Echinococcus multilocularis Smad4 0.0073 0.0389 0.1413
Brugia malayi Calcitonin receptor-like protein seb-1 0.0765 0.7031 0.7031
Schistosoma mansoni hypothetical protein 0.0242 0.201 0.427
Toxoplasma gondii isocitrate dehydrogenase 0.0047 0.0136 0.5
Schistosoma mansoni smad1 5 8 and 0.0073 0.0389 0.0826
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0319 0.275 0.275
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0047 0.0136 0.0496
Echinococcus multilocularis tar DNA binding protein 0.0319 0.275 1
Loa Loa (eye worm) Smad1 0.0073 0.0389 0.0389
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0073 0.0389 0.0826
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0047 0.0136 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0047 0.0136 0.0496
Echinococcus multilocularis smad 0.0073 0.0389 0.1413
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0047 0.0136 0.029
Brugia malayi N-terminal motif family protein 0.0355 0.3094 0.3094
Schistosoma mansoni hypothetical protein 0.0242 0.201 0.427
Loa Loa (eye worm) TAR-binding protein 0.0319 0.275 0.275
Loa Loa (eye worm) hypothetical protein 0.0523 0.4707 0.4707
Toxoplasma gondii isocitrate dehydrogenase 0.0047 0.0136 0.5
Loa Loa (eye worm) nuclear factor I 0.004 0.0075 0.0075
Echinococcus granulosus Smad4 0.0073 0.0389 0.1413

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 89.1251 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) 100 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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