Detailed information for compound 1271302

Basic information

Technical information
  • TDR Targets ID: 1271302
  • Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimi din-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propan amide
  • MW: 331.393 | Formula: C15H17N5O2S
  • H donors: 1 H acceptors: 4 LogP: 2.08 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(Sc1nn2c(n1)nc(cc2C)C)C)NCc1ccco1
  • InChi: 1S/C15H17N5O2S/c1-9-7-10(2)20-14(17-9)18-15(19-20)23-11(3)13(21)16-8-12-5-4-6-22-12/h4-7,11H,8H2,1-3H3,(H,16,21)
  • InChiKey: LAJQBQWYTYFHKO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-furylmethyl)propanamide
  • 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-(2-furylmethyl)propanamide
  • 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-(2-furylmethyl)propionamide
  • T5276786
  • MLS000097441
  • SMR000067721

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
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0 0.5
Echinococcus granulosus mitogen activated protein kinase 0.005 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0 0.5
Mycobacterium ulcerans AcrR family transcriptional regulator 0.9791 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.005 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.005 0 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0 0.5
Mycobacterium ulcerans transcriptional regulator 0.9791 1 0.5
Brugia malayi MAP kinase sur-1 0.005 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0 0.5
Trypanosoma brucei protein kinase, putative 0.005 0 0.5
Mycobacterium ulcerans TetR family transcriptional regulator 0.9791 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0 0.5
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.9791 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0 0.5
Giardia lamblia Kinase, CMGC MAPK 0.005 0 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 56.2341 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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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