Detailed information for compound 1364399

Basic information

Technical information
  • TDR Targets ID: 1364399
  • Name: 2-[(2-chlorophenyl)methylsulfanyl]-5,7-dimeth yl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo [1,5-a]pyrimidine
  • MW: 408.947 | Formula: C22H21ClN4S
  • H donors: 0 H acceptors: 3 LogP: 6.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)Cc1c(C)nc2n(c1C)nc(n2)SCc1ccccc1Cl
  • InChi: 1S/C22H21ClN4S/c1-14-7-6-8-17(11-14)12-19-15(2)24-21-25-22(26-27(21)16(19)3)28-13-18-9-4-5-10-20(18)23/h4-11H,12-13H2,1-3H3
  • InChiKey: SKJSFSJZYYVSOZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(2-chlorophenyl)methylthio]-5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
  • 2-[(2-chlorobenzyl)thio]-5,7-dimethyl-6-(3-methylbenzyl)-[1,2,4]triazolo[1,5-a]pyrimidine
  • NCGC00104122-01
  • C121-0098

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0043 0 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0 0.5
Mycobacterium leprae 3-dehydroquinate synthase AroB 0.0113 0.2815 0.2815
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0678 0.1661
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0678 0.1661
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0113 0.2815 0.2962
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4084 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4084 1
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0177 0.5421 0.3627
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0678 0.1661
Loa Loa (eye worm) hypothetical protein 0.006 0.0678 0.1661
Onchocerca volvulus 0.0043 0 0.5
Plasmodium falciparum chorismate synthase 0.0175 0.5345 0.5
Mycobacterium ulcerans 3-dehydroquinate synthase 0.0113 0.2815 0.2815
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Chlamydia trachomatis chorismate synthase 0.0175 0.5345 0.3521
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.029 1 1
Toxoplasma gondii chorismate synthase, putative 0.0175 0.5345 0.5345
Schistosoma mansoni 3-dehydroquinate synthase 0.0113 0.2815 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.9504 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0177 0.5421 0.5
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0113 0.2815 0.2962
Mycobacterium ulcerans chorismate synthase 0.0175 0.5345 0.5345
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0177 0.5421 0.5421
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.0086 0.1742 0.1833
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.029 1 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.029 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.4084 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Plasmodium vivax chorismate synthase 0.0175 0.5345 1
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.0086 0.1742 0.1742
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0177 0.5421 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.122 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) = 2.5119 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
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (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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