Detailed information for compound 1442861

Basic information

Technical information
  • TDR Targets ID: 1442861
  • Name: 4-(4-chlorophenyl)-3-(phenylmethyl)-5-[(3-thi ophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfany l]-1,2,4-triazole
  • MW: 465.978 | Formula: C22H16ClN5OS2
  • H donors: 0 H acceptors: 4 LogP: 5.64 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)n1c(SCc2onc(n2)c2cccs2)nnc1Cc1ccccc1
  • InChi: 1S/C22H16ClN5OS2/c23-16-8-10-17(11-9-16)28-19(13-15-5-2-1-3-6-15)25-26-22(28)31-14-20-24-21(27-29-20)18-7-4-12-30-18/h1-12H,13-14H2
  • InChiKey: AKCRCENMTMMBOA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-chlorophenyl)-3-(phenylmethyl)-5-[[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazole
  • 4-(4-chlorophenyl)-3-(phenylmethyl)-5-[[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methylthio]-1,2,4-triazole
  • 3-(benzyl)-4-(4-chlorophenyl)-5-[[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methylthio]-1,2,4-triazole
  • D065-0108
  • NCGC00115547-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein 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
Loa Loa (eye worm) RNA 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
Brugia malayi RNA recognition motif domain containing 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 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 multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-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
Schistosoma japonicum TAR DNA-binding protein 43, putative 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
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
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4212 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0074 0.4035 0.9579
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0143 0.0143
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0074 0.4035 0.9579
Echinococcus multilocularis transfer RNA-Lys 0.0037 0.1692 0.4016
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0074 0.4035 0.9579
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0074 0.4035 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0143 0.0143
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0166 0.0057
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0166 0.0057
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0013 0.0166 0.0393
Brugia malayi eukaryotic initiation factor 4A 0.0074 0.4035 0.4035
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0074 0.4035 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4212 0.4212
Brugia malayi PAS domain containing protein 0.005 0.2517 0.2517
Loa Loa (eye worm) hypothetical protein 0.0074 0.4035 0.4035
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4212 1
Onchocerca volvulus 0.0037 0.1692 0.4193
Loa Loa (eye worm) CYP4Cod1 0.0013 0.0143 0.0143
Brugia malayi hypoxia-induced factor 1 0.0154 0.9174 0.9174
Brugia malayi RNA binding protein 0.0076 0.4212 0.4212
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0074 0.4035 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0074 0.4035 1
Leishmania major protein kinase, putative 0.0013 0.0166 0.0057
Loa Loa (eye worm) RNA binding protein 0.0076 0.4212 0.4212
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4212 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0166 0.0057
Brugia malayi bHLH-PAS transcription factor 0.0037 0.1692 0.1692
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0013 0.0166 0.0057
Loa Loa (eye worm) hypothetical protein 0.0013 0.0166 0.0166
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4212 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4212 0.4212
Schistosoma mansoni single-minded 0.005 0.2517 0.5976
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0074 0.4035 0.9579
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0074 0.4035 0.9579
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0013 0.0166 0.5
Mycobacterium leprae Possible regulatory protein 0.0013 0.0166 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0074 0.4035 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4212 1
Leishmania major protein kinase, putative 0.0013 0.0166 0.0057
Echinococcus granulosus single minded 2 0.0037 0.1692 0.4016
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0013 0.0166 0.0393
Brugia malayi TAR-binding protein 0.0076 0.4212 0.4212
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0074 0.4035 0.5
Echinococcus multilocularis aryl hydrocarbon receptor 0.0013 0.0166 0.0393
Mycobacterium ulcerans putative regulatory protein 0.0037 0.1692 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0074 0.4035 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0074 0.4035 1
Brugia malayi Cytochrome P450 family protein 0.0013 0.0143 0.0143
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0074 0.4035 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0074 0.4035 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0074 0.4035 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0013 0.0166 0.0057
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4212 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4212 0.4212
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0074 0.4035 0.9579
Plasmodium vivax RNA helicase-1, putative 0.0074 0.4035 0.5
Brugia malayi Cytochrome P450 family protein 0.0013 0.0143 0.0143
Treponema pallidum ATP-dependent RNA helicase 0.0074 0.4035 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.0154 0.9174 0.9174
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0013 0.0166 0.0057
Echinococcus granulosus aryl hydrocarbon receptor 0.0013 0.0166 0.0393
Echinococcus granulosus tar DNA binding protein 0.0076 0.4212 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0074 0.4035 1
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0013 0.0166 0.0166
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0074 0.4035 1
Onchocerca volvulus 0.0013 0.0166 0.0411
Schistosoma mansoni aryl hydrocarbon receptor 0.005 0.2517 0.5976
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0013 0.0166 0.0057
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0074 0.4035 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 100 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
Potency (functional) = 112.2018 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

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