Detailed information for compound 1332068

Basic information

Technical information
  • TDR Targets ID: 1332068
  • Name: N-(2,4-difluorophenyl)-2-[[4-methyl-5-(thioph en-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ac etamide
  • MW: 380.435 | Formula: C16H14F2N4OS2
  • H donors: 1 H acceptors: 3 LogP: 3.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1F)F)CSc1nnc(n1C)Cc1cccs1
  • InChi: 1S/C16H14F2N4OS2/c1-22-14(8-11-3-2-6-24-11)20-21-16(22)25-9-15(23)19-13-5-4-10(17)7-12(13)18/h2-7H,8-9H2,1H3,(H,19,23)
  • InChiKey: GECAXIFZSDHTHT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-thienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-thienylmethyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-(2,4-difluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.2019 0.3003
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0084 0.2135 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1488 0.261
Loa Loa (eye worm) hypothetical protein 0.0049 0.0779 0.23
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.01 0.2729 1
Schistosoma mansoni transcription factor LCR-F1 0.0112 0.3166 0.6001
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0677 0.1616
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.2019 0.1466
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.2019 0.1466
Schistosoma mansoni hypothetical protein 0.0164 0.5145 1
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.01 0.2729 0.4594
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.1488 0.4349
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0779 0.1961
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.01 0.2729 1
Entamoeba histolytica hypothetical protein 0.0112 0.3166 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0677 0.097
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.2019 0.7396
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.1547 0.2728
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.2019 0.7396
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.1488 0.5099
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.01 0.2729 0.2351
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0084 0.2135 0.4377
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.4174 0.3108
Brugia malayi TAR-binding protein 0.0067 0.1488 0.4349
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1488 0.261
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.2019 0.9455
Brugia malayi RNA binding protein 0.0067 0.1488 0.4349
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0069 0.1547 0.1947
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.4174 0.3871
Brugia malayi Probable ClpP-like protease 0.0081 0.2019 0.6135
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1488 0.261
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1488 0.261
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.2019 0.3681
Entamoeba histolytica hypothetical protein 0.0112 0.3166 0.5
Echinococcus granulosus tar DNA binding protein 0.0067 0.1488 0.1816
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0053 0.0958 0.1859
Schistosoma mansoni hypothetical protein 0.0112 0.3166 0.6001
Echinococcus granulosus geminin 0.0164 0.5145 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.0958 0.0628
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.0958 0.0628
Mycobacterium tuberculosis Conserved hypothetical protein 0.0154 0.4765 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0834 0.0358
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0084 0.2135 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0053 0.0958 0.1859
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.0958 0.4485
Brugia malayi ribonucleoside-diphosphate reductase large chain, putative 0.01 0.2729 0.8529
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.01 0.2729 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0779 0.1961
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.01 0.2729 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 1 1
Echinococcus multilocularis tar DNA binding protein 0.0067 0.1488 0.1816
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1488 0.261
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.01 0.2729 0.2351
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.2019 0.7396
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.01 0.2729 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.2019 0.7396
Echinococcus multilocularis geminin 0.0164 0.5145 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0677 0.097
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.01 0.2729 0.4594
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0112 0.3166 0.5571
Loa Loa (eye worm) TAR-binding protein 0.0067 0.1488 0.5099
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0069 0.1547 0.1947
Entamoeba histolytica hypothetical protein 0.0112 0.3166 0.5
Toxoplasma gondii hypothetical protein 0.0047 0.0723 0.2649
Toxoplasma gondii aldehyde dehydrogenase 0.0069 0.1547 0.5667
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0779 0.23
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0138 0.4174 0.3871
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.2019 0.3003
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0112 0.3166 0.5571
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.01 0.2729 0.5118
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.01 0.2729 1
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.01 0.2729 0.1399
Entamoeba histolytica hypothetical protein 0.0112 0.3166 0.5
Mycobacterium ulcerans hypothetical protein 0.0154 0.4765 1
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0084 0.2135 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.2019 0.7193
Loa Loa (eye worm) RNA binding protein 0.0067 0.1488 0.5099
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0677 0.097
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.1547 0.2728
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0084 0.2135 0.1828
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.2019 0.7396
Brugia malayi hypothetical protein 0.0112 0.3166 1
Schistosoma mansoni hypothetical protein 0.0164 0.5145 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0292 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0677 0.1895
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.1547 0.3119

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 89.1251 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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