Detailed information for compound 1400876

Basic information

Technical information
  • TDR Targets ID: 1400876
  • Name: 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7 -(4-methylphenyl)-N-pyridin-3-yl-1,7-dihydro- [1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamid e
  • MW: 486.564 | Formula: C26H23FN6OS
  • H donors: 2 H acceptors: 4 LogP: 4.78 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C1C(=C(C)Nc2n1nc(n2)SCc1ccccc1F)C(=O)Nc1cccnc1
  • InChi: 1S/C26H23FN6OS/c1-16-9-11-18(12-10-16)23-22(24(34)30-20-7-5-13-28-14-20)17(2)29-25-31-26(32-33(23)25)35-15-19-6-3-4-8-21(19)27/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32)
  • InChiKey: MXYPCJCWODLMJD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-N-(3-pyridyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
  • 2-[(2-fluorophenyl)methylthio]-5-methyl-7-(4-methylphenyl)-N-(3-pyridyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
  • 2-[(2-fluorobenzyl)thio]-5-methyl-7-(4-methylphenyl)-N-(3-pyridyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
  • C118-0429
  • NCGC00104377-01
  • Oprea1_865950

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
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
Mycobacterium ulcerans transglutaminase family protein 0.1939 0.261 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.1939 0.261 0.5
Mycobacterium tuberculosis Conserved protein 0.1939 0.261 0.5
Mycobacterium tuberculosis Hypothetical protein 0.1939 0.261 0.5
Schistosoma mansoni hypothetical protein 0.1939 0.261 1
Mycobacterium tuberculosis Long conserved protein 0.1939 0.261 0.5
Echinococcus granulosus Transglutaminase 0.1939 0.261 1
Mycobacterium ulcerans hypothetical protein 0.1939 0.261 0.5
Trichomonas vaginalis peptide N-glycanase, putative 0.1939 0.261 0.5
Giardia lamblia Transglutaminase/protease, putative 0.1939 0.261 0.5
Mycobacterium leprae Conserved hypothetical protein 0.1939 0.261 0.5
Echinococcus multilocularis Transglutaminase 0.1939 0.261 1
Giardia lamblia Hypothetical protein 0.1939 0.261 0.5
Mycobacterium leprae Conserved hypothetical protein 0.1939 0.261 0.5
Mycobacterium ulcerans hypothetical protein 0.1939 0.261 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.1939 0.261 0.5
Mycobacterium ulcerans putative transglutaminase-like protein 0.1939 0.261 0.5
Brugia malayi Thioredoxin family protein 0.1939 0.261 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) = 3.9811 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 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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