Detailed information for compound 828224

Basic information

Technical information
  • TDR Targets ID: 828224
  • Name: 1-[5-[(2-chlorophenyl)methylamino]-3-furan-2- yl-1,2,4-triazol-1-yl]-2-methoxyethanone
  • MW: 346.768 | Formula: C16H15ClN4O3
  • H donors: 1 H acceptors: 3 LogP: 3.52 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCC(=O)n1nc(nc1NCc1ccccc1Cl)c1ccco1
  • InChi: 1S/C16H15ClN4O3/c1-23-10-14(22)21-16(18-9-11-5-2-3-6-12(11)17)19-15(20-21)13-7-4-8-24-13/h2-8H,9-10H2,1H3,(H,18,19,20)
  • InChiKey: GNOFQBGIKCUXET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[5-[(2-chlorophenyl)methylamino]-3-(2-furyl)-1,2,4-triazol-1-yl]-2-methoxy-ethanone
  • 1-[5-[(2-chlorophenyl)methylamino]-3-(2-furyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
  • 1-[5-[(2-chlorobenzyl)amino]-3-(2-furyl)-1,2,4-triazol-1-yl]-2-methoxy-ethanone
  • 1-[5-[(2-chlorophenyl)methylamino]-3-furan-2-yl-1,2,4-triazol-1-yl]-2-methoxy-ethanone
  • D116-0152
  • NCGC00116235-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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 tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.2506 1 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.2506 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0325 0.018 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.2506 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0325 0.018 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.2506 1 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.2506 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0325 0.018 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.2506 1 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.2506 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0325 0.018 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0325 0.018 0.5
Brugia malayi hypothetical protein 0.0286 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 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) 8.1995 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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