Detailed information for compound 1450428

Basic information

Technical information
  • TDR Targets ID: 1450428
  • Name: 1-[2-(4-chlorophenyl)sulfanylethyl]-1,2,4-tri azole
  • MW: 239.724 | Formula: C10H10ClN3S
  • H donors: 0 H acceptors: 2 LogP: 2.77 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)SCCn1ncnc1
  • InChi: 1S/C10H10ClN3S/c11-9-1-3-10(4-2-9)15-6-5-14-8-12-7-13-14/h1-4,7-8H,5-6H2
  • InChiKey: MHVJBBYWUJARCL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[2-[(4-chlorophenyl)thio]ethyl]-1,2,4-triazole
  • ZINC00618282
  • 1-{2-[(4-chlorophenyl)thio]ethyl}-1H-1,2,4-triazole
  • MLS000063568
  • SMR000075151
  • SDCCGMLS-0043656.P002

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.2903 0.5
Echinococcus granulosus GPCR family 2 0.008 0.1029 0.351
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.029 0.0988
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.029 0.0988
Echinococcus multilocularis Smad4 0.0042 0.0389 0.1326
Loa Loa (eye worm) Smad1 0.0042 0.0389 0.0389
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.008 0.1029 0.1029
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0194 0.2931 0.2931
Echinococcus granulosus mothers against decapentaplegic 5 0.0042 0.0389 0.1326
Brugia malayi RNA binding protein 0.0194 0.2931 0.2931
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.2576 0.3871
Onchocerca volvulus Huntingtin homolog 0.0148 0.2163 0.4833
Loa Loa (eye worm) hypothetical protein 0.0253 0.393 0.393
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2931 1
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.5794 1
Brugia malayi latrophilin 2 splice variant baaae 0.0173 0.2587 0.2587
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.5794 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0253 0.393 0.393
Brugia malayi MH1 domain containing protein 0.0042 0.0389 0.0389
Schistosoma mansoni smad1 5 8 and 0.0042 0.0389 0.1326
Schistosoma mansoni smad 0.0042 0.0389 0.1326
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.008 0.1029 0.351
Brugia malayi MH2 domain containing protein 0.0042 0.0389 0.0389
Brugia malayi MH1 domain containing protein 0.0023 0.0075 0.0075
Loa Loa (eye worm) MH2 domain-containing protein 0.0042 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.0148 0.2163 0.2163
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2931 1
Brugia malayi Pre-SET motif family protein 0.0251 0.3895 0.3895
Brugia malayi hypothetical protein 0.0148 0.2163 0.2163
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.029 0.0988
Loa Loa (eye worm) RNA binding protein 0.0194 0.2931 0.2931
Schistosoma mansoni hypothetical protein 0.008 0.1029 0.351
Schistosoma mansoni hypothetical protein 0.008 0.1029 0.351
Schistosoma mansoni hypothetical protein 0.008 0.1029 0.351
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.5794 1
Schistosoma mansoni Smad4 0.0042 0.0389 0.1326
Loa Loa (eye worm) hypothetical protein 0.0036 0.029 0.029
Brugia malayi Pre-SET motif family protein 0.0036 0.029 0.029
Loa Loa (eye worm) transcription factor SMAD2 0.0616 1 1
Toxoplasma gondii hypothetical protein 0.0059 0.0671 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.3895 0.3895
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0253 0.393 0.393
Mycobacterium ulcerans hypothetical protein 0.0192 0.2903 0.5
Onchocerca volvulus 0.0286 0.4476 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0042 0.0389 0.1326
Echinococcus granulosus tar DNA binding protein 0.0194 0.2931 1
Brugia malayi TAR-binding protein 0.0194 0.2931 0.2931
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.008 0.1029 0.351
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2931 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.2724 0.2724
Echinococcus granulosus smad 0.0042 0.0389 0.1326
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.029 0.0988
Echinococcus multilocularis tar DNA binding protein 0.0194 0.2931 1
Loa Loa (eye worm) TAR-binding protein 0.0194 0.2931 0.2931
Loa Loa (eye worm) MH1 domain-containing protein 0.0042 0.0389 0.0389
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0267 0.0912
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.008 0.1029 0.351
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.029 0.0988
Echinococcus multilocularis mothers against decapentaplegic 5 0.0042 0.0389 0.1326
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2931 1
Brugia malayi MH1 domain containing protein 0.0042 0.0389 0.0389
Onchocerca volvulus Huntingtin homolog 0.0148 0.2163 0.4833
Brugia malayi N-terminal motif family protein 0.0181 0.2724 0.2724
Loa Loa (eye worm) hypothetical protein 0.0173 0.2587 0.2587
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0733 0.0358
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2931 1
Schistosoma mansoni hypothetical protein 0.008 0.1029 0.351
Plasmodium vivax SET domain protein, putative 0.0036 0.029 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0616 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.2576 0.3871
Loa Loa (eye worm) hypothetical protein 0.0023 0.0075 0.0075
Schistosoma mansoni smad1 5 8 and 0.0042 0.0389 0.1326
Loa Loa (eye worm) hypothetical protein 0.0148 0.2163 0.2163
Loa Loa (eye worm) hypothetical protein 0.008 0.1029 0.1029
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.029 0.0988
Schistosoma mansoni hypothetical protein 0.0173 0.2587 0.8827
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.5794 1
Brugia malayi Latrophilin receptor protein 2 0.008 0.1029 0.1029
Brugia malayi Calcitonin receptor-like protein seb-1 0.0253 0.393 0.393
Brugia malayi Smad1 0.0042 0.0389 0.0389
Brugia malayi RNA recognition motif domain containing protein 0.0194 0.2931 0.2931
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.008 0.1029 0.351
Brugia malayi MH1 domain containing protein 0.0023 0.0075 0.0075
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.029 0.0988
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0042 0.0389 0.1326
Brugia malayi MH2 domain containing protein 0.0042 0.0389 0.0389
Loa Loa (eye worm) latrophilin receptor protein 2 0.008 0.1029 0.1029
Echinococcus granulosus Smad4 0.0042 0.0389 0.1326
Onchocerca volvulus 0.0036 0.029 0.0647
Schistosoma mansoni smad1 5 8 and 0.0042 0.0389 0.1326
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0042 0.0389 0.1326
Echinococcus multilocularis smad 0.0042 0.0389 0.1326
Echinococcus multilocularis GPCR, family 2 0.008 0.1029 0.351
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0181 0.2724 0.6085
Trichomonas vaginalis set domain proteins, putative 0.0286 0.4476 0.5
Loa Loa (eye worm) nuclear factor I 0.0023 0.0075 0.0075

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 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) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 70.7946 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): 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.

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