Detailed information for compound 1354086

Basic information

Technical information
  • TDR Targets ID: 1354086
  • Name: 2-(2,3-dimethylphenoxy)-N-(2H-1,2,4-triazol-3 -yl)acetamide
  • MW: 246.265 | Formula: C12H14N4O2
  • H donors: 2 H acceptors: 3 LogP: 1.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1n[nH]cn1)COc1cccc(c1C)C
  • InChi: 1S/C12H14N4O2/c1-8-4-3-5-10(9(8)2)18-6-11(17)15-12-13-7-14-16-12/h3-5,7H,6H2,1-2H3,(H2,13,14,15,16,17)
  • InChiKey: FWPCWEJGLURNAP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2,3-dimethylphenoxy)-N-(2H-1,2,4-triazol-3-yl)ethanamide
  • ST052847
  • MLS000527854
  • SMR000120428
  • ZINC00037580
  • ZINC00798381
  • 2-(2,3-Dimethyl-phenoxy)-N-(2H-[1,2,4]triazol-3-yl)-acetamide
  • BAS 06108042
  • Oprea1_031916

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens alkaline phosphatase, liver/bone/kidney Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans vacuolar alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans vacuolar alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma japonicum Alkaline phosphatase, tissue-nonspecific isozyme precursor, putative Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus intestinal type alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma mansoni alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis intestinal type alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis intestinal type alkaline phosphatase 1 Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus intestinal type alkaline phosphatase 1 Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma japonicum ko:K01077 alkaline phosphatase [EC3.1.3.1], putative Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus alkaline phosphatase intestinal gene 2 Get druggable targets OG5_126976 All targets in OG5_126976
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0249 0.2427 0.4111
Loa Loa (eye worm) hypothetical protein 0.0584 0.5903 1
Trypanosoma brucei cytochrome P450, putative 0.0016 0 0.5
Onchocerca volvulus 0.0584 0.5903 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0335 0.3315 0.5616
Loa Loa (eye worm) hypothetical protein 0.0249 0.2427 0.4111
Schistosoma mansoni alkaline phosphatase 0.0196 0.1877 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0335 0.3315 0.5616
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0196 0.1877 0.5
Brugia malayi hypothetical protein 0.0335 0.3315 0.5616
Leishmania major cytochrome p450-like protein 0.0016 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0335 0.3315 0.5616
Schistosoma mansoni alkaline phosphatase 0.0196 0.1877 1
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0196 0.1877 0.5
Onchocerca volvulus 0.0584 0.5903 1
Trichomonas vaginalis conserved hypothetical protein 0.0249 0.2427 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0584 0.5903 1
Loa Loa (eye worm) hypothetical protein 0.0249 0.2427 0.4111
Onchocerca volvulus 0.0584 0.5903 1
Onchocerca volvulus 0.0584 0.5903 1
Echinococcus granulosus intestinal type alkaline phosphatase 0.0196 0.1877 0.5
Echinococcus granulosus alkaline phosphatase 0.0196 0.1877 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0105 0.0178
Loa Loa (eye worm) hypothetical protein 0.0335 0.3315 0.5616
Onchocerca volvulus 0.0335 0.3315 0.2556
Onchocerca volvulus 0.0584 0.5903 1
Loa Loa (eye worm) hypothetical protein 0.0249 0.2427 0.4111
Brugia malayi hypothetical protein 0.0335 0.3315 0.5616
Loa Loa (eye worm) hypothetical protein 0.0335 0.3315 0.5616
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0584 0.5903 1
Onchocerca volvulus 0.0584 0.5903 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0335 0.3315 0.5616
Trypanosoma cruzi cytochrome P450, putative 0.0016 0 0.5
Brugia malayi LBP/BPI 0.0249 0.2427 0.4111
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0335 0.3315 0.5616
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0584 0.5903 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0584 0.5903 1
Brugia malayi hypothetical protein 0.0249 0.2427 0.4111
Brugia malayi Cytochrome P450 family protein 0.0026 0.0105 0.0178
Trypanosoma cruzi cytochrome P450, putative 0.0016 0 0.5
Onchocerca volvulus 0.0335 0.3315 0.2556
Onchocerca volvulus 0.0584 0.5903 1
Loa Loa (eye worm) hypothetical protein 0.0335 0.3315 0.5616
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0335 0.3315 0.5616
Loa Loa (eye worm) hypothetical protein 0.0335 0.3315 0.5616
Onchocerca volvulus 0.0584 0.5903 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 3.17 uM PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813] ChEMBL. No reference
EC50 (binding) > 112.219 um PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)] ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 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) 14.575 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 50.1187 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 Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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