Detailed information for compound 1468485

Basic information

Technical information
  • TDR Targets ID: 1468485
  • Name: 5-amino-N-[(2-chlorophenyl)methyl]-1-[(3-meth oxyphenyl)methyl]triazole-4-carboxamide
  • MW: 371.821 | Formula: C18H18ClN5O2
  • H donors: 2 H acceptors: 3 LogP: 3.19 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)Cn1nnc(c1N)C(=O)NCc1ccccc1Cl
  • InChi: 1S/C18H18ClN5O2/c1-26-14-7-4-5-12(9-14)11-24-17(20)16(22-23-24)18(25)21-10-13-6-2-3-8-15(13)19/h2-9H,10-11,20H2,1H3,(H,21,25)
  • InChiKey: ZGTGMZKWYRSUAN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-amino-N-[(2-chlorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]-4-triazolecarboxamide
  • 5-amino-N-(2-chlorobenzyl)-1-(3-methoxybenzyl)triazole-4-carboxamide
  • 5-amino-N-[(2-chlorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
  • MLS000117967
  • SMR000094915

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0022 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.1707 0.1707
Schistosoma mansoni brg-1 associated factor 0.0022 1 1
Schistosoma mansoni hypothetical protein 0.0022 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.1707 0.1707
Onchocerca volvulus 0.0022 1 1
Brugia malayi brahma associated protein 60 kDa 0.0022 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.1707 0.1707
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.1707 0.1707
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0 0.5
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.1707 0.1707
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0022 1 1
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.1707 0.1707
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.1707 0.1707
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.1707 0.1707
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0022 1 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.1707 0.1707
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.1707 0.1707
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0022 1 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0022 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0022 1 1
Plasmodium vivax hypothetical protein, conserved 0.0022 1 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0022 1 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0022 1 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 0.1707 0.1707
Schistosoma mansoni hypothetical protein 0.0022 1 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.1707 0.1707
Loa Loa (eye worm) brahma associated protein 0.0022 1 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0022 1 0.5
Schistosoma mansoni hypothetical protein 0.0022 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.1707 0.1707
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.1707 0.1707
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.1707 0.1707
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.1707 0.1707
Echinococcus multilocularis SWI:SNF matrix associated 0.0022 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.1707 0.1707
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.1707 0.1707
Chlamydia trachomatis SWIB complex protein 0.0022 1 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.1707 0.1707
Echinococcus granulosus FTZ F1 alpha 0.0012 0.1707 0.1707
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0022 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.1707 0.1707
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.1707 0.1707
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.1707 0.1707
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.1707 0.1707
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.1707 0.1707
Chlamydia trachomatis DNA topoisomerase I 0.0022 1 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.1707 0.1707
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.1707 0.1707
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.1707 0.1707
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.1707 0.1707
Schistosoma mansoni coup transcription factor 0.0012 0.1707 0.1707
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.1707 0.1707
Brugia malayi SWIB/MDM2 domain containing protein 0.0022 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.0022 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0022 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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

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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