Detailed information for compound 1391730

Basic information

Technical information
  • TDR Targets ID: 1391730
  • Name: 5-amino-1-[2-[(2-ethylphenyl)amino]-2-oxoethy l]-N-[(3-methoxyphenyl)methyl]triazole-4-carb oxamide
  • MW: 408.454 | Formula: C21H24N6O3
  • H donors: 3 H acceptors: 4 LogP: 2.77 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1NC(=O)Cn1nnc(c1N)C(=O)NCc1cccc(c1)OC
  • InChi: 1S/C21H24N6O3/c1-3-15-8-4-5-10-17(15)24-18(28)13-27-20(22)19(25-26-27)21(29)23-12-14-7-6-9-16(11-14)30-2/h4-11H,3,12-13,22H2,1-2H3,(H,23,29)(H,24,28)
  • InChiKey: PYISDSNSICSEQQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-amino-1-[2-[(2-ethylphenyl)amino]-2-oxo-ethyl]-N-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
  • 5-amino-1-[2-[(2-ethylphenyl)amino]-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]-4-triazolecarboxamide
  • 5-amino-1-[2-[(2-ethylphenyl)amino]-2-keto-ethyl]-N-(3-methoxybenzyl)triazole-4-carboxamide
  • 5-amino-1-[2-[(2-ethylphenyl)amino]-2-oxo-ethyl]-N-[(3-methoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
  • E919-1602
  • NCGC00126450-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.2106 0.9676 1
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0096 0.0131 0.0137
Onchocerca volvulus 0.0365 0.1409 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0096 0.0131 0.0137
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0096 0.0131 0.0137
Trichomonas vaginalis antibiotic synthetase, putative 0.0096 0.0131 0.5
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0096 0.0131 0.5
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0096 0.0131 0.0137
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.2174 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0096 0.0131 0.0137
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.2106 0.9676 1
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0096 0.0131 0.0137
Toxoplasma gondii propionate-CoA ligase 0.0096 0.0131 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0096 0.0131 0.5
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0096 0.0131 0.0137
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0096 0.0131 0.0137
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0096 0.0131 0.5
Leishmania major fatty acid transporter protein-like protein 0.2079 0.9546 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.2174 1 1
Echinococcus multilocularis long chain fatty acid transport protein 4 0.2106 0.9676 1
Schistosoma mansoni FFA transport protein 0.2106 0.9676 1
Loa Loa (eye worm) hypothetical protein 0.0365 0.1409 0.1295
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.2079 0.9546 1
Echinococcus granulosus geminin 0.0205 0.0648 0.0542
Schistosoma mansoni hypothetical protein 0.0205 0.0648 0.0542
Entamoeba histolytica acyl-coA synthetase, putative 0.0096 0.0131 0.5
Plasmodium vivax acetyl-CoA synthetase, putative 0.0096 0.0131 0.5
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0096 0.0131 0.5
Echinococcus multilocularis geminin 0.0205 0.0648 0.0542
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0096 0.0131 0.0137
Echinococcus granulosus long chain fatty acid transport protein 4 0.2106 0.9676 1
Schistosoma mansoni hypothetical protein 0.0205 0.0648 0.0542
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0096 0.0131 0.0137
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0096 0.0131 0.5
Brugia malayi hypothetical protein 0.0365 0.1409 0.1295
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0096 0.0131 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0096 0.0131 0.0137
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0096 0.0131 0.0137
Entamoeba histolytica acyl-CoA synthetase, putative 0.0096 0.0131 0.5
Mycobacterium leprae possible long-chain acyl-CoA synthase 0.2079 0.9546 1
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0096 0.0131 0.0137
Trichomonas vaginalis antibiotic synthetase, putative 0.0096 0.0131 0.5
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0096 0.0131 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.1689 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) 2.2387 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 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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