Detailed information for compound 1213933

Basic information

Technical information
  • TDR Targets ID: 1213933
  • Name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-f uran-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)su lfanyl]acetamide
  • MW: 418.897 | Formula: C19H19ClN4O3S
  • H donors: 1 H acceptors: 3 LogP: 3.64 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(SCC(=O)Nc2cc(C)c(cc2OC)Cl)nnc1c1ccco1
  • InChi: 1S/C19H19ClN4O3S/c1-4-7-24-18(15-6-5-8-27-15)22-23-19(24)28-11-17(25)21-14-9-12(2)13(20)10-16(14)26-3/h4-6,8-10H,1,7,11H2,2-3H3,(H,21,25)
  • InChiKey: KKPGANILSLDBNG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-allyl-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methyl-phenyl)acetamide
  • 2-[[4-allyl-5-(2-furyl)-1,2,4-triazol-3-yl]thio]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
  • 2-[[4-allyl-5-(2-furyl)-1,2,4-triazol-3-yl]thio]-N-(4-chloro-2-methoxy-5-methyl-phenyl)acetamide
  • N-(4-chloro-2-methoxy-5-methyl-phenyl)-2-[(5-furan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanamide
  • ZINC02370707
  • ST5081554
  • MLS000082113
  • SMR000043676

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0876 0.5
Onchocerca volvulus Huntingtin homolog 0.013 0.5253 1
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0876 0.5
Brugia malayi beta-lactamase family protein 0.0036 0.0876 0.1668
Echinococcus granulosus tar DNA binding protein 0.0076 0.2764 0.3191
Brugia malayi beta-lactamase family protein 0.0036 0.0876 0.1668
Brugia malayi TAR-binding protein 0.0076 0.2764 0.5262
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2764 0.3191
Echinococcus granulosus geminin 0.017 0.7152 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0876 0.1668
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0876 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0876 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0708 0.1347
Loa Loa (eye worm) hypothetical protein 0.013 0.5253 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.0876 0.1668
Trichomonas vaginalis esterase, putative 0.0036 0.0876 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.2764 0.5262
Brugia malayi RNA binding protein 0.0076 0.2764 0.5262
Onchocerca volvulus 0.0036 0.0876 0.0371
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0876 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0876 0.0262
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2764 0.5262
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2764 0.5262
Leishmania major hypothetical protein, conserved 0.0036 0.0876 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0876 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.068 0.1294
Brugia malayi intermediate filament protein 0.0033 0.0708 0.1347
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0876 0.0262
Loa Loa (eye worm) hypothetical protein 0.013 0.5253 1
Schistosoma mansoni hypothetical protein 0.017 0.7152 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2764 0.3191
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0876 0.0262
Loa Loa (eye worm) hypothetical protein 0.0036 0.0876 0.1668
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0876 0.0262
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0708 0.1347
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0876 0.5
Mycobacterium ulcerans hypothetical protein 0.0036 0.0876 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0876 0.1668
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2764 0.3191
Toxoplasma gondii ABC1 family protein 0.0036 0.0876 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0876 0.1668
Mycobacterium ulcerans beta-lactamase 0.0036 0.0876 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2764 0.3191
Echinococcus multilocularis geminin 0.017 0.7152 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0876 0.1668
Onchocerca volvulus 0.0036 0.0876 0.0371
Onchocerca volvulus Huntingtin homolog 0.013 0.5253 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0876 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0876 0.1668
Loa Loa (eye worm) hypothetical protein 0.0036 0.0876 0.1668
Mycobacterium ulcerans lipase LipD 0.0036 0.0876 0.5
Schistosoma mansoni hypothetical protein 0.017 0.7152 1
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0876 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2764 0.3191
Brugia malayi beta-lactamase 0.0036 0.0876 0.1668
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0876 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2764 0.3191
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2764 0.5262
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0876 0.5
Onchocerca volvulus 0.0036 0.0876 0.0371
Loa Loa (eye worm) hypothetical protein 0.0036 0.0876 0.1668
Loa Loa (eye worm) hypothetical protein 0.0033 0.0708 0.1347
Mycobacterium leprae Probable lipase LipE 0.0036 0.0876 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0708 0.1347
Brugia malayi hypothetical protein 0.013 0.5253 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0876 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 35.4813 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 50.1187 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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