Detailed information for compound 1457993

Basic information

Technical information
  • TDR Targets ID: 1457993
  • Name: 3,4-difluoro-N-[2-(2-pyridin-3-yl-1,3-thiazol -4-yl)ethyl]benzamide
  • MW: 345.366 | Formula: C17H13F2N3OS
  • H donors: 1 H acceptors: 3 LogP: 3.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(c(c1)F)F)NCCc1csc(n1)c1cccnc1
  • InChi: 1S/C17H13F2N3OS/c18-14-4-3-11(8-15(14)19)16(23)21-7-5-13-10-24-17(22-13)12-2-1-6-20-9-12/h1-4,6,8-10H,5,7H2,(H,21,23)
  • InChiKey: WCKZWBCRMJWXSI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3,4-difluoro-N-[2-[2-(3-pyridyl)thiazol-4-yl]ethyl]benzamide
  • 3,4-difluoro-N-[2-[2-(3-pyridyl)-4-thiazolyl]ethyl]benzamide
  • ZINC04167021
  • G856-3295
  • NCGC00136071-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Isocitrate dehydrogenase 0.0137 0.0504 0.0346
Echinococcus multilocularis GPCR, family 2 0.0512 0.2909 1
Loa Loa (eye worm) glutaminase 0.0276 0.1395 0.0982
Loa Loa (eye worm) RNA binding protein 0.048 0.27 0.2349
Trichomonas vaginalis glutaminase, putative 0.0276 0.1395 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0137 0.0504 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0137 0.0504 0.0047
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0512 0.2909 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.1618 1 1
Schistosoma mansoni tar DNA-binding protein 0.048 0.27 0.402
Loa Loa (eye worm) glutaminase 2 0.0276 0.1395 0.0982
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.0601 0.2067
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.048 0.27 0.2349
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.0679 0.2336
Brugia malayi N-terminal motif family protein 0.1151 0.7004 0.6954
Loa Loa (eye worm) hypothetical protein 0.0512 0.2909 0.2568
Schistosoma mansoni tar DNA-binding protein 0.048 0.27 0.402
Toxoplasma gondii isocitrate dehydrogenase 0.0137 0.0504 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.0679 0.1011
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0137 0.0504 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.0679 0.1011
Brugia malayi isocitrate dehydrogenase 0.0137 0.0504 0.0346
Toxoplasma gondii isocitrate dehydrogenase 0.0137 0.0504 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0137 0.0504 0.1732
Brugia malayi RNA recognition motif domain containing protein 0.048 0.27 0.2579
Brugia malayi latrophilin 2 splice variant baaae 0.1106 0.6718 0.6663
Schistosoma mansoni tar DNA-binding protein 0.048 0.27 0.402
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.0601 0.2067
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0137 0.0504 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0137 0.0504 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0137 0.0504 0.1732
Schistosoma mansoni tar DNA-binding protein 0.048 0.27 0.402
Echinococcus multilocularis tar DNA binding protein 0.048 0.27 0.9283
Echinococcus granulosus tar DNA binding protein 0.048 0.27 0.9283
Schistosoma mansoni glutaminase 0.0276 0.1395 0.2077
Schistosoma mansoni hypothetical protein 0.0512 0.2909 0.433
Loa Loa (eye worm) latrophilin receptor protein 2 0.0512 0.2909 0.2568
Loa Loa (eye worm) hypothetical protein 0.1151 0.7004 0.686
Loa Loa (eye worm) TAR-binding protein 0.048 0.27 0.2349
Loa Loa (eye worm) hypothetical protein 0.1106 0.6718 0.656
Loa Loa (eye worm) hypothetical protein 0.1618 1 1
Brugia malayi hypothetical protein 0.013 0.0459 0.03
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0137 0.0504 0.1732
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0137 0.0504 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0137 0.0504 1
Brugia malayi glutaminase DH11.1 0.0276 0.1395 0.1252
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0512 0.2909 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0512 0.2909 1
Mycobacterium ulcerans glutaminase 0.0276 0.1395 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0512 0.2909 0.2791
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0137 0.0504 0.1732
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0137 0.0504 0.1732
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0137 0.0504 0.1732
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.1151 0.7004 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1618 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0137 0.0504 1
Schistosoma mansoni hypothetical protein 0.0512 0.2909 0.433
Schistosoma mansoni hypothetical protein 0.0512 0.2909 0.433
Brugia malayi RNA binding protein 0.048 0.27 0.2579
Schistosoma mansoni hypothetical protein 0.1106 0.6718 1
Echinococcus granulosus GPCR family 2 0.0512 0.2909 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0137 0.0504 0.075
Schistosoma mansoni tar DNA-binding protein 0.048 0.27 0.402
Brugia malayi Latrophilin receptor protein 2 0.0512 0.2909 0.2791
Brugia malayi TAR-binding protein 0.048 0.27 0.2579
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0512 0.2909 1
Schistosoma mansoni hypothetical protein 0.0512 0.2909 0.433
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0137 0.0504 1
Schistosoma mansoni hypothetical protein 0.0152 0.0601 0.0895

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 6.3096 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) = 7.0795 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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.

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