Detailed information for compound 1287407

Basic information

Technical information
  • TDR Targets ID: 1287407
  • Name: N-(3-acetylphenyl)-2-[[5-(1-dimethylaminoethy l)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulf anyl]acetamide
  • MW: 441.522 | Formula: C22H24FN5O2S
  • H donors: 1 H acceptors: 4 LogP: 2.89 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)C(=O)C)CSc1nnc(n1c1ccc(cc1)F)C(N(C)C)C
  • InChi: 1S/C22H24FN5O2S/c1-14(27(3)4)21-25-26-22(28(21)19-10-8-17(23)9-11-19)31-13-20(30)24-18-7-5-6-16(12-18)15(2)29/h5-12,14H,13H2,1-4H3,(H,24,30)
  • InChiKey: MQLOSKAKPDRCEF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-acetylphenyl)-2-[[5-(1-dimethylaminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]thio]acetamide
  • 2-[[5-(1-dimethylaminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethanoylphenyl)ethanamide
  • T5265971

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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 43.9 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.3016 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.4944 0.4944
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.1471 0.2422
Brugia malayi Latrophilin receptor protein 2 0.0019 0.1471 0.1471
Schistosoma mansoni hypothetical protein 0.0041 0.6052 0.8824
Schistosoma mansoni hypothetical protein 0.0019 0.1471 0.2144
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.3016 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.1471 0.1471
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.883 0.883
Echinococcus granulosus GPCR family 2 0.0019 0.1471 0.2422
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.1471 0.1471
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.1471 0.2422
Schistosoma mansoni hypothetical protein 0.0019 0.1471 0.2144
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.3016 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.5511 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.3016 0.3016
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.5511 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.1471 0.2422
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0041 0.6073 1
Brugia malayi hypothetical protein 0.0027 0.3016 0.3016
Leishmania major hypothetical protein, conserved 0.0027 0.3016 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.3016 0.5
Brugia malayi hypothetical protein 0.0017 0.1069 0.1069
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0041 0.6073 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.6052 0.6052
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.1471 0.2422
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.1471 0.1471
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0041 0.6073 0.6073
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.3016 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.1471 0.2144
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.3016 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.6859 1
Schistosoma mansoni hypothetical protein 0.0019 0.1471 0.2144
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.1471 0.2422
Brugia malayi Cytochrome P450 family protein 0.0055 0.883 0.883
Loa Loa (eye worm) hypothetical protein 0.0041 0.6052 0.6052
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0041 0.6073 0.6073
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.6859 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.3016 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 7.0795 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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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